diff -Nru chemps2-1.8.3/CHANGELOG.md chemps2-1.8.4/CHANGELOG.md --- chemps2-1.8.3/CHANGELOG.md 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CHANGELOG.md 2017-05-23 20:04:58.000000000 +0000 @@ -1,3 +1,7 @@ +#### Version 1.8.4 LTS update (2017-05-23): +* MOLCAS state average CASPT2 interface (thanks @quanp) +* Update build system for psi4 (thanks @loriab) + #### Version 1.8.3 LTS update (2016-11-15): * Custom orbital reordering for MOLCAS interface * Fix building PyCheMPS2 (thanks @loriab) diff -Nru chemps2-1.8.3/CheMPS2/CASPT2.cpp chemps2-1.8.4/CheMPS2/CASPT2.cpp --- chemps2-1.8.3/CheMPS2/CASPT2.cpp 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/CASPT2.cpp 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/CASSCF.cpp chemps2-1.8.4/CheMPS2/CASSCF.cpp --- chemps2-1.8.3/CheMPS2/CASSCF.cpp 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/CASSCF.cpp 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/CASSCFdebug.cpp chemps2-1.8.4/CheMPS2/CASSCFdebug.cpp --- chemps2-1.8.3/CheMPS2/CASSCFdebug.cpp 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/CASSCFdebug.cpp 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/CASSCFnewtonraphson.cpp chemps2-1.8.4/CheMPS2/CASSCFnewtonraphson.cpp --- chemps2-1.8.3/CheMPS2/CASSCFnewtonraphson.cpp 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/CASSCFnewtonraphson.cpp 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/CASSCFpt2.cpp chemps2-1.8.4/CheMPS2/CASSCFpt2.cpp --- chemps2-1.8.3/CheMPS2/CASSCFpt2.cpp 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/CASSCFpt2.cpp 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/CMakeLists.txt chemps2-1.8.4/CheMPS2/CMakeLists.txt --- chemps2-1.8.3/CheMPS2/CMakeLists.txt 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/CMakeLists.txt 2017-05-23 20:04:58.000000000 +0000 @@ -1,4 +1,5 @@ cmake_policy (SET CMP0022 NEW) +cmake_policy (SET CMP0028 NEW) set (CHEMPS2LIB_SOURCE_FILES "CASPT2.cpp" "CASSCF.cpp" @@ -62,7 +63,8 @@ "Wigner.cpp") add_library (chemps2-base OBJECT ${CHEMPS2LIB_SOURCE_FILES}) -target_include_directories (chemps2-base PRIVATE ${CheMPS2_SOURCE_DIR}/CheMPS2/include/chemps2 ${HDF5_INCLUDE_DIRS}) +target_include_directories (chemps2-base PRIVATE ${CheMPS2_SOURCE_DIR}/CheMPS2/include/chemps2 + $) if (BUILD_FPIC OR NOT STATIC_ONLY) set_target_properties (chemps2-base PROPERTIES POSITION_INDEPENDENT_CODE 1) @@ -70,15 +72,20 @@ if (NOT STATIC_ONLY) add_library (chemps2-shared SHARED $) - target_link_libraries (chemps2-shared PRIVATE ${LIBC_INTERJECT}) + target_link_libraries (chemps2-shared PRIVATE ${LIBC_INTERJECT} + tgt::lapack + tgt::hdf5) set_target_properties (chemps2-shared PROPERTIES SOVERSION ${CheMPS2_LIB_SOVERSION} + MACOSX_RPATH ON OUTPUT_NAME "chemps2" EXPORT_NAME "chemps2") endif() if (NOT SHARED_ONLY) add_library (chemps2-static STATIC $) - target_link_libraries (chemps2-static PRIVATE ${LIBC_INTERJECT}) + target_link_libraries (chemps2-static PRIVATE ${LIBC_INTERJECT} + tgt::lapack + tgt::hdf5) set_target_properties (chemps2-static PROPERTIES OUTPUT_NAME "chemps2" EXPORT_NAME "chemps2") endif() @@ -92,7 +99,6 @@ add_executable (chemps2-bin executable.cpp) target_link_libraries (chemps2-bin chemps2-lib ${LIBC_INTERJECT}) set_target_properties (chemps2-bin PROPERTIES OUTPUT_NAME "chemps2") -target_include_directories (chemps2-bin PRIVATE ${CheMPS2_SOURCE_DIR}/CheMPS2/include/chemps2 ${HDF5_INCLUDE_DIRS}) # <<< Install >>> @@ -121,21 +127,16 @@ set_target_properties(chemps2-shared PROPERTIES LINK_FLAGS "-undefined dynamic_lookup") endif() target_compile_definitions (chemps2-shared INTERFACE USING_${PROJECT_NAME}) - if (LAPACK_INTERJECT) - target_link_libraries (chemps2-shared PRIVATE ${LAPACK_LIBRARIES}) - else() - target_link_libraries (chemps2-shared PUBLIC ${LAPACK_LIBRARIES}) - endif() - target_link_libraries (chemps2-shared PUBLIC ${HDF5_LIBRARIES}) - target_include_directories (chemps2-shared INTERFACE $ - $) + target_include_directories (chemps2-shared INTERFACE $ + $ + $) endif() if (NOT SHARED_ONLY) target_compile_definitions (chemps2-static INTERFACE USING_${PROJECT_NAME}) - target_link_libraries (chemps2-static PUBLIC ${LAPACK_LIBRARIES} ${HDF5_LIBRARIES}) - target_include_directories (chemps2-static INTERFACE $ - $) + target_include_directories (chemps2-static INTERFACE $ + $ + $) endif() # <<< Export Config >>> diff -Nru chemps2-1.8.3/CheMPS2/ConjugateGradient.cpp chemps2-1.8.4/CheMPS2/ConjugateGradient.cpp --- chemps2-1.8.3/CheMPS2/ConjugateGradient.cpp 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/ConjugateGradient.cpp 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/ConvergenceScheme.cpp chemps2-1.8.4/CheMPS2/ConvergenceScheme.cpp --- chemps2-1.8.3/CheMPS2/ConvergenceScheme.cpp 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/ConvergenceScheme.cpp 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/Correlations.cpp chemps2-1.8.4/CheMPS2/Correlations.cpp --- chemps2-1.8.3/CheMPS2/Correlations.cpp 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/Correlations.cpp 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/Cumulant.cpp chemps2-1.8.4/CheMPS2/Cumulant.cpp --- chemps2-1.8.3/CheMPS2/Cumulant.cpp 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/Cumulant.cpp 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/Davidson.cpp chemps2-1.8.4/CheMPS2/Davidson.cpp --- chemps2-1.8.3/CheMPS2/Davidson.cpp 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/Davidson.cpp 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/DIIS.cpp chemps2-1.8.4/CheMPS2/DIIS.cpp --- chemps2-1.8.3/CheMPS2/DIIS.cpp 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/DIIS.cpp 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/DMRG.cpp chemps2-1.8.4/CheMPS2/DMRG.cpp --- chemps2-1.8.3/CheMPS2/DMRG.cpp 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/DMRG.cpp 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/DMRGfock.cpp chemps2-1.8.4/CheMPS2/DMRGfock.cpp --- chemps2-1.8.3/CheMPS2/DMRGfock.cpp 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/DMRGfock.cpp 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/DMRGmpsio.cpp chemps2-1.8.4/CheMPS2/DMRGmpsio.cpp --- chemps2-1.8.3/CheMPS2/DMRGmpsio.cpp 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/DMRGmpsio.cpp 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/DMRGoperators3RDM.cpp chemps2-1.8.4/CheMPS2/DMRGoperators3RDM.cpp --- chemps2-1.8.3/CheMPS2/DMRGoperators3RDM.cpp 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/DMRGoperators3RDM.cpp 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/DMRGoperators.cpp chemps2-1.8.4/CheMPS2/DMRGoperators.cpp --- chemps2-1.8.3/CheMPS2/DMRGoperators.cpp 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/DMRGoperators.cpp 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/DMRGSCFindices.cpp chemps2-1.8.4/CheMPS2/DMRGSCFindices.cpp --- chemps2-1.8.3/CheMPS2/DMRGSCFindices.cpp 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/DMRGSCFindices.cpp 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/DMRGSCFintegrals.cpp chemps2-1.8.4/CheMPS2/DMRGSCFintegrals.cpp --- chemps2-1.8.3/CheMPS2/DMRGSCFintegrals.cpp 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/DMRGSCFintegrals.cpp 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/DMRGSCFmatrix.cpp chemps2-1.8.4/CheMPS2/DMRGSCFmatrix.cpp --- chemps2-1.8.3/CheMPS2/DMRGSCFmatrix.cpp 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/DMRGSCFmatrix.cpp 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/DMRGSCFoptions.cpp chemps2-1.8.4/CheMPS2/DMRGSCFoptions.cpp --- chemps2-1.8.3/CheMPS2/DMRGSCFoptions.cpp 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/DMRGSCFoptions.cpp 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/DMRGSCFrotations.cpp chemps2-1.8.4/CheMPS2/DMRGSCFrotations.cpp --- chemps2-1.8.3/CheMPS2/DMRGSCFrotations.cpp 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/DMRGSCFrotations.cpp 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/DMRGSCFunitary.cpp chemps2-1.8.4/CheMPS2/DMRGSCFunitary.cpp --- chemps2-1.8.3/CheMPS2/DMRGSCFunitary.cpp 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/DMRGSCFunitary.cpp 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/DMRGSCFwtilde.cpp chemps2-1.8.4/CheMPS2/DMRGSCFwtilde.cpp --- chemps2-1.8.3/CheMPS2/DMRGSCFwtilde.cpp 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/DMRGSCFwtilde.cpp 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/DMRGtechnics.cpp chemps2-1.8.4/CheMPS2/DMRGtechnics.cpp --- chemps2-1.8.3/CheMPS2/DMRGtechnics.cpp 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/DMRGtechnics.cpp 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/EdmistonRuedenberg.cpp chemps2-1.8.4/CheMPS2/EdmistonRuedenberg.cpp --- chemps2-1.8.3/CheMPS2/EdmistonRuedenberg.cpp 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/EdmistonRuedenberg.cpp 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/Excitation.cpp chemps2-1.8.4/CheMPS2/Excitation.cpp --- chemps2-1.8.3/CheMPS2/Excitation.cpp 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/Excitation.cpp 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/executable.cpp chemps2-1.8.4/CheMPS2/executable.cpp --- chemps2-1.8.3/CheMPS2/executable.cpp 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/executable.cpp 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by @@ -25,6 +25,7 @@ #include #include #include +#include #include "Initialize.h" #include "CASSCF.h" @@ -245,7 +246,7 @@ cout << "\n" "CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry\n" -"Copyright (C) 2013-2016 Sebastian Wouters\n" +"Copyright (C) 2013-2017 Sebastian Wouters\n" "\n" "Usage: chemps2 [OPTIONS]\n" "\n" @@ -342,6 +343,9 @@ " MOLCAS_MPS = bool\n" " When all orbitals are active orbitals, switch on the creation of MPS checkpoints (TRUE or FALSE; default FALSE).\n" "\n" +" MOLCAS_STATE_AVG = bool\n" +" Switch on writing to disk of N-RDMs of intermediate roots (TRUE or FALSE; default FALSE).\n" +"\n" " SCF_STATE_AVG = bool\n" " Switch on state-averaging (TRUE or FALSE; default FALSE).\n" "\n" @@ -428,13 +432,14 @@ string nact = ""; string nvir = ""; - string molcas_2rdm = ""; - string molcas_3rdm = ""; - string molcas_f4rdm = ""; - string molcas_fock = ""; - bool molcas_fiedler = false; - bool molcas_mps = false; - string molcas_order = ""; + string molcas_2rdm = ""; + string molcas_3rdm = ""; + string molcas_f4rdm = ""; + string molcas_fock = ""; + bool molcas_fiedler = false; + bool molcas_mps = false; + bool molcas_state_avg = false; + string molcas_order = ""; bool scf_state_avg = false; double scf_diis_thr = 0.0; @@ -555,13 +560,14 @@ if ( find_character( &scf_active_space, line, "SCF_ACTIVE_SPACE", options1, 4 ) == false ){ return clean_exit( -1 ); } if ( find_character( &caspt2_orbs, line, "CASPT2_ORBS", options2, 2 ) == false ){ return clean_exit( -1 ); } - if ( find_boolean( &molcas_fiedler, line, "MOLCAS_FIEDLER" ) == false ){ return clean_exit( -1 ); } - if ( find_boolean( &molcas_mps, line, "MOLCAS_MPS" ) == false ){ return clean_exit( -1 ); } - if ( find_boolean( &scf_state_avg, line, "SCF_STATE_AVG" ) == false ){ return clean_exit( -1 ); } - if ( find_boolean( &caspt2_calc, line, "CASPT2_CALC" ) == false ){ return clean_exit( -1 ); } - if ( find_boolean( &caspt2_checkpt, line, "CASPT2_CHECKPT" ) == false ){ return clean_exit( -1 ); } - if ( find_boolean( &caspt2_cumul, line, "CASPT2_CUMUL" ) == false ){ return clean_exit( -1 ); } - if ( find_boolean( &print_corr, line, "PRINT_CORR" ) == false ){ return clean_exit( -1 ); } + if ( find_boolean( &molcas_fiedler, line, "MOLCAS_FIEDLER" ) == false ){ return clean_exit( -1 ); } + if ( find_boolean( &molcas_mps, line, "MOLCAS_MPS" ) == false ){ return clean_exit( -1 ); } + if ( find_boolean( &molcas_state_avg, line, "MOLCAS_STATE_AVG" ) == false ){ return clean_exit( -1 ); } + if ( find_boolean( &scf_state_avg, line, "SCF_STATE_AVG" ) == false ){ return clean_exit( -1 ); } + if ( find_boolean( &caspt2_calc, line, "CASPT2_CALC" ) == false ){ return clean_exit( -1 ); } + if ( find_boolean( &caspt2_checkpt, line, "CASPT2_CHECKPT" ) == false ){ return clean_exit( -1 ); } + if ( find_boolean( &caspt2_cumul, line, "CASPT2_CUMUL" ) == false ){ return clean_exit( -1 ); } + if ( find_boolean( &print_corr, line, "PRINT_CORR" ) == false ){ return clean_exit( -1 ); } if ( line.find( "SWEEP_STATES" ) != string::npos ){ const int pos = line.find( "=" ) + 1; @@ -784,6 +790,7 @@ cout << " MOLCAS_FIEDLER = " << (( molcas_fiedler ) ? "TRUE" : "FALSE" ) << endl; } cout << " MOLCAS_MPS = " << (( molcas_mps ) ? "TRUE" : "FALSE" ) << endl; + cout << " MOLCAS_STATE_AVG = " << (( molcas_state_avg ) ? "TRUE" : "FALSE" ) << endl; } else { cout << " SCF_STATE_AVG = " << (( scf_state_avg ) ? "TRUE" : "FALSE" ) << endl; cout << " SCF_DIIS_THR = " << scf_diis_thr << endl; @@ -862,30 +869,52 @@ if ( state > 0 ){ dmrgsolver->newExcitation( fabs( DMRG_ENERGY ) ); } DMRG_ENERGY = dmrgsolver->Solve(); if (( state == 0 ) && ( excitation > 0 )){ dmrgsolver->activateExcitations( excitation ); } - } - // Calculate the RDMs and correlations - const bool calc_3rdm = (( molcas_3rdm.length() != 0 ) || ( molcas_f4rdm.length() != 0 )); - const bool calc_2rdm = (( print_corr == true ) || ( molcas_2rdm.length() != 0 )); - if (( calc_2rdm ) || ( calc_3rdm )){ - dmrgsolver->calc_rdms_and_correlations( calc_3rdm, false ); - if ( molcas_2rdm.length() != 0 ){ dmrgsolver->get2DM()->save_HAM( molcas_2rdm ); } - if ( molcas_3rdm.length() != 0 ){ dmrgsolver->get3DM()->save_HAM( molcas_3rdm ); } - if ( molcas_f4rdm.length() != 0 ){ - const int LAS = ham->getL(); - const int LAS_pow6 = LAS * LAS * LAS * LAS * LAS * LAS; - double * fockmx = new double[ LAS * LAS ]; - double * work = new double[ LAS_pow6 ]; - double * result = new double[ LAS_pow6 ]; - for ( int cnt = 0; cnt < LAS_pow6; cnt++ ){ result[ cnt ] = 0.0; } - ham->readfock( molcas_fock, fockmx, true ); - CheMPS2::CASSCF::fock_dot_4rdm( fockmx, dmrgsolver, ham, 0, 0, work, result, false, false ); - CheMPS2::ThreeDM::save_HAM_generic( molcas_f4rdm, LAS, "F.4-RDM", result ); - delete [] fockmx; - delete [] work; - delete [] result; + // Only if state specific or last state N-RDMs should be calculated + if (( molcas_state_avg == true ) || ( state == excitation )){ + + const bool calc_3rdm = (( molcas_3rdm.length() != 0 ) || ( molcas_f4rdm.length() != 0 )); + const bool calc_2rdm = (( print_corr == true ) || ( molcas_2rdm.length() != 0 )); + if (( calc_2rdm ) || ( calc_3rdm )){ + + dmrgsolver->calc_rdms_and_correlations( calc_3rdm, false ); + std::stringstream result_filename; + + // 2-RDM + if ( molcas_2rdm.length() != 0 ){ + result_filename.str(""); + result_filename << molcas_2rdm << ".r" << state; + dmrgsolver->get2DM()->save_HAM( result_filename.str() ); + } + + // 3-RDM + if ( molcas_3rdm.length() != 0 ){ + result_filename.str(""); + result_filename << molcas_3rdm << ".r" << state; + dmrgsolver->get3DM()->save_HAM( result_filename.str() ); + } + + // F . 4-RDM + if ( molcas_f4rdm.length() != 0 ){ + const int LAS = ham->getL(); + const int LAS_pow6 = LAS * LAS * LAS * LAS * LAS * LAS; + double * fockmx = new double[ LAS * LAS ]; + double * work = new double[ LAS_pow6 ]; + double * result = new double[ LAS_pow6 ]; + for ( int cnt = 0; cnt < LAS_pow6; cnt++ ){ result[ cnt ] = 0.0; } + ham->readfock( molcas_fock, fockmx, true ); + CheMPS2::CASSCF::fock_dot_4rdm( fockmx, dmrgsolver, ham, 0, 0, work, result, false, false ); + + result_filename.str(""); + result_filename << molcas_f4rdm << ".r" << state; + CheMPS2::ThreeDM::save_HAM_generic( result_filename.str(), LAS, "F.4-RDM", result ); + delete [] fockmx; + delete [] work; + delete [] result; + } + if (( print_corr ) && ( state == excitation )){ dmrgsolver->getCorrelations()->Print(); } + } } - if ( print_corr ){ dmrgsolver->getCorrelations()->Print(); } } // Clean up @@ -951,3 +980,4 @@ } + diff -Nru chemps2-1.8.3/CheMPS2/FCI.cpp chemps2-1.8.4/CheMPS2/FCI.cpp --- chemps2-1.8.3/CheMPS2/FCI.cpp 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/FCI.cpp 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/FourIndex.cpp chemps2-1.8.4/CheMPS2/FourIndex.cpp --- chemps2-1.8.3/CheMPS2/FourIndex.cpp 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/FourIndex.cpp 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/Hamiltonian.cpp chemps2-1.8.4/CheMPS2/Hamiltonian.cpp --- chemps2-1.8.3/CheMPS2/Hamiltonian.cpp 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/Hamiltonian.cpp 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/Heff.cpp chemps2-1.8.4/CheMPS2/Heff.cpp --- chemps2-1.8.3/CheMPS2/Heff.cpp 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/Heff.cpp 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/HeffDiagonal.cpp chemps2-1.8.4/CheMPS2/HeffDiagonal.cpp --- chemps2-1.8.3/CheMPS2/HeffDiagonal.cpp 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/HeffDiagonal.cpp 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/HeffDiagrams1.cpp chemps2-1.8.4/CheMPS2/HeffDiagrams1.cpp --- chemps2-1.8.3/CheMPS2/HeffDiagrams1.cpp 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/HeffDiagrams1.cpp 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/HeffDiagrams2.cpp chemps2-1.8.4/CheMPS2/HeffDiagrams2.cpp --- chemps2-1.8.3/CheMPS2/HeffDiagrams2.cpp 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/HeffDiagrams2.cpp 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/HeffDiagrams3.cpp chemps2-1.8.4/CheMPS2/HeffDiagrams3.cpp --- chemps2-1.8.3/CheMPS2/HeffDiagrams3.cpp 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/HeffDiagrams3.cpp 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/HeffDiagrams4.cpp chemps2-1.8.4/CheMPS2/HeffDiagrams4.cpp --- chemps2-1.8.3/CheMPS2/HeffDiagrams4.cpp 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/HeffDiagrams4.cpp 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/HeffDiagrams5.cpp chemps2-1.8.4/CheMPS2/HeffDiagrams5.cpp --- chemps2-1.8.3/CheMPS2/HeffDiagrams5.cpp 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/HeffDiagrams5.cpp 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/include/chemps2/CASPT2.h chemps2-1.8.4/CheMPS2/include/chemps2/CASPT2.h --- chemps2-1.8.3/CheMPS2/include/chemps2/CASPT2.h 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/include/chemps2/CASPT2.h 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/include/chemps2/CASSCF.h chemps2-1.8.4/CheMPS2/include/chemps2/CASSCF.h --- chemps2-1.8.3/CheMPS2/include/chemps2/CASSCF.h 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/include/chemps2/CASSCF.h 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/include/chemps2/ConjugateGradient.h chemps2-1.8.4/CheMPS2/include/chemps2/ConjugateGradient.h --- chemps2-1.8.3/CheMPS2/include/chemps2/ConjugateGradient.h 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/include/chemps2/ConjugateGradient.h 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/include/chemps2/ConvergenceScheme.h chemps2-1.8.4/CheMPS2/include/chemps2/ConvergenceScheme.h --- chemps2-1.8.3/CheMPS2/include/chemps2/ConvergenceScheme.h 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/include/chemps2/ConvergenceScheme.h 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/include/chemps2/Correlations.h chemps2-1.8.4/CheMPS2/include/chemps2/Correlations.h --- chemps2-1.8.3/CheMPS2/include/chemps2/Correlations.h 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/include/chemps2/Correlations.h 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/include/chemps2/Cumulant.h chemps2-1.8.4/CheMPS2/include/chemps2/Cumulant.h --- chemps2-1.8.3/CheMPS2/include/chemps2/Cumulant.h 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/include/chemps2/Cumulant.h 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/include/chemps2/Davidson.h chemps2-1.8.4/CheMPS2/include/chemps2/Davidson.h --- chemps2-1.8.3/CheMPS2/include/chemps2/Davidson.h 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/include/chemps2/Davidson.h 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/include/chemps2/DIIS.h chemps2-1.8.4/CheMPS2/include/chemps2/DIIS.h --- chemps2-1.8.3/CheMPS2/include/chemps2/DIIS.h 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/include/chemps2/DIIS.h 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/include/chemps2/DMRG.h chemps2-1.8.4/CheMPS2/include/chemps2/DMRG.h --- chemps2-1.8.3/CheMPS2/include/chemps2/DMRG.h 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/include/chemps2/DMRG.h 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/include/chemps2/DMRGSCFindices.h chemps2-1.8.4/CheMPS2/include/chemps2/DMRGSCFindices.h --- chemps2-1.8.3/CheMPS2/include/chemps2/DMRGSCFindices.h 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/include/chemps2/DMRGSCFindices.h 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/include/chemps2/DMRGSCFintegrals.h chemps2-1.8.4/CheMPS2/include/chemps2/DMRGSCFintegrals.h --- chemps2-1.8.3/CheMPS2/include/chemps2/DMRGSCFintegrals.h 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/include/chemps2/DMRGSCFintegrals.h 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/include/chemps2/DMRGSCFmatrix.h chemps2-1.8.4/CheMPS2/include/chemps2/DMRGSCFmatrix.h --- chemps2-1.8.3/CheMPS2/include/chemps2/DMRGSCFmatrix.h 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/include/chemps2/DMRGSCFmatrix.h 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/include/chemps2/DMRGSCFoptions.h chemps2-1.8.4/CheMPS2/include/chemps2/DMRGSCFoptions.h --- chemps2-1.8.3/CheMPS2/include/chemps2/DMRGSCFoptions.h 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/include/chemps2/DMRGSCFoptions.h 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/include/chemps2/DMRGSCFrotations.h chemps2-1.8.4/CheMPS2/include/chemps2/DMRGSCFrotations.h --- chemps2-1.8.3/CheMPS2/include/chemps2/DMRGSCFrotations.h 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/include/chemps2/DMRGSCFrotations.h 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/include/chemps2/DMRGSCFunitary.h chemps2-1.8.4/CheMPS2/include/chemps2/DMRGSCFunitary.h --- chemps2-1.8.3/CheMPS2/include/chemps2/DMRGSCFunitary.h 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/include/chemps2/DMRGSCFunitary.h 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/include/chemps2/DMRGSCFwtilde.h chemps2-1.8.4/CheMPS2/include/chemps2/DMRGSCFwtilde.h --- chemps2-1.8.3/CheMPS2/include/chemps2/DMRGSCFwtilde.h 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/include/chemps2/DMRGSCFwtilde.h 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/include/chemps2/EdmistonRuedenberg.h chemps2-1.8.4/CheMPS2/include/chemps2/EdmistonRuedenberg.h --- chemps2-1.8.3/CheMPS2/include/chemps2/EdmistonRuedenberg.h 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/include/chemps2/EdmistonRuedenberg.h 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/include/chemps2/Excitation.h chemps2-1.8.4/CheMPS2/include/chemps2/Excitation.h --- chemps2-1.8.3/CheMPS2/include/chemps2/Excitation.h 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/include/chemps2/Excitation.h 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/include/chemps2/FCI.h chemps2-1.8.4/CheMPS2/include/chemps2/FCI.h --- chemps2-1.8.3/CheMPS2/include/chemps2/FCI.h 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/include/chemps2/FCI.h 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/include/chemps2/FourIndex.h chemps2-1.8.4/CheMPS2/include/chemps2/FourIndex.h --- chemps2-1.8.3/CheMPS2/include/chemps2/FourIndex.h 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/include/chemps2/FourIndex.h 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/include/chemps2/Hamiltonian.h chemps2-1.8.4/CheMPS2/include/chemps2/Hamiltonian.h --- chemps2-1.8.3/CheMPS2/include/chemps2/Hamiltonian.h 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/include/chemps2/Hamiltonian.h 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/include/chemps2/Heff.h chemps2-1.8.4/CheMPS2/include/chemps2/Heff.h --- chemps2-1.8.3/CheMPS2/include/chemps2/Heff.h 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/include/chemps2/Heff.h 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/include/chemps2/Initialize.h chemps2-1.8.4/CheMPS2/include/chemps2/Initialize.h --- chemps2-1.8.3/CheMPS2/include/chemps2/Initialize.h 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/include/chemps2/Initialize.h 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/include/chemps2/Irreps.h chemps2-1.8.4/CheMPS2/include/chemps2/Irreps.h --- chemps2-1.8.3/CheMPS2/include/chemps2/Irreps.h 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/include/chemps2/Irreps.h 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/include/chemps2/Lapack.h chemps2-1.8.4/CheMPS2/include/chemps2/Lapack.h --- chemps2-1.8.3/CheMPS2/include/chemps2/Lapack.h 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/include/chemps2/Lapack.h 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/include/chemps2/Molden.h chemps2-1.8.4/CheMPS2/include/chemps2/Molden.h --- chemps2-1.8.3/CheMPS2/include/chemps2/Molden.h 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/include/chemps2/Molden.h 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/include/chemps2/MPIchemps2.h chemps2-1.8.4/CheMPS2/include/chemps2/MPIchemps2.h --- chemps2-1.8.3/CheMPS2/include/chemps2/MPIchemps2.h 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/include/chemps2/MPIchemps2.h 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/include/chemps2/MyHDF5.h chemps2-1.8.4/CheMPS2/include/chemps2/MyHDF5.h --- chemps2-1.8.3/CheMPS2/include/chemps2/MyHDF5.h 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/include/chemps2/MyHDF5.h 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/include/chemps2/Options.h chemps2-1.8.4/CheMPS2/include/chemps2/Options.h --- chemps2-1.8.3/CheMPS2/include/chemps2/Options.h 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/include/chemps2/Options.h 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/include/chemps2/Problem.h chemps2-1.8.4/CheMPS2/include/chemps2/Problem.h --- chemps2-1.8.3/CheMPS2/include/chemps2/Problem.h 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/include/chemps2/Problem.h 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/include/chemps2/Sobject.h chemps2-1.8.4/CheMPS2/include/chemps2/Sobject.h --- chemps2-1.8.3/CheMPS2/include/chemps2/Sobject.h 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/include/chemps2/Sobject.h 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/include/chemps2/Special.h chemps2-1.8.4/CheMPS2/include/chemps2/Special.h --- chemps2-1.8.3/CheMPS2/include/chemps2/Special.h 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/include/chemps2/Special.h 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/include/chemps2/SyBookkeeper.h chemps2-1.8.4/CheMPS2/include/chemps2/SyBookkeeper.h --- chemps2-1.8.3/CheMPS2/include/chemps2/SyBookkeeper.h 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/include/chemps2/SyBookkeeper.h 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/include/chemps2/Tensor3RDM.h chemps2-1.8.4/CheMPS2/include/chemps2/Tensor3RDM.h --- chemps2-1.8.3/CheMPS2/include/chemps2/Tensor3RDM.h 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/include/chemps2/Tensor3RDM.h 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/include/chemps2/TensorF0.h chemps2-1.8.4/CheMPS2/include/chemps2/TensorF0.h --- chemps2-1.8.3/CheMPS2/include/chemps2/TensorF0.h 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/include/chemps2/TensorF0.h 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/include/chemps2/TensorF1.h chemps2-1.8.4/CheMPS2/include/chemps2/TensorF1.h --- chemps2-1.8.3/CheMPS2/include/chemps2/TensorF1.h 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/include/chemps2/TensorF1.h 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/include/chemps2/TensorGYZ.h chemps2-1.8.4/CheMPS2/include/chemps2/TensorGYZ.h --- chemps2-1.8.3/CheMPS2/include/chemps2/TensorGYZ.h 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/include/chemps2/TensorGYZ.h 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/include/chemps2/Tensor.h chemps2-1.8.4/CheMPS2/include/chemps2/Tensor.h --- chemps2-1.8.3/CheMPS2/include/chemps2/Tensor.h 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/include/chemps2/Tensor.h 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/include/chemps2/TensorKM.h chemps2-1.8.4/CheMPS2/include/chemps2/TensorKM.h --- chemps2-1.8.3/CheMPS2/include/chemps2/TensorKM.h 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/include/chemps2/TensorKM.h 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/include/chemps2/TensorL.h chemps2-1.8.4/CheMPS2/include/chemps2/TensorL.h --- chemps2-1.8.3/CheMPS2/include/chemps2/TensorL.h 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/include/chemps2/TensorL.h 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/include/chemps2/TensorO.h chemps2-1.8.4/CheMPS2/include/chemps2/TensorO.h --- chemps2-1.8.3/CheMPS2/include/chemps2/TensorO.h 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/include/chemps2/TensorO.h 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/include/chemps2/TensorOperator.h chemps2-1.8.4/CheMPS2/include/chemps2/TensorOperator.h --- chemps2-1.8.3/CheMPS2/include/chemps2/TensorOperator.h 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/include/chemps2/TensorOperator.h 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/include/chemps2/TensorQ.h chemps2-1.8.4/CheMPS2/include/chemps2/TensorQ.h --- chemps2-1.8.3/CheMPS2/include/chemps2/TensorQ.h 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/include/chemps2/TensorQ.h 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/include/chemps2/TensorS0.h chemps2-1.8.4/CheMPS2/include/chemps2/TensorS0.h --- chemps2-1.8.3/CheMPS2/include/chemps2/TensorS0.h 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/include/chemps2/TensorS0.h 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/include/chemps2/TensorS1.h chemps2-1.8.4/CheMPS2/include/chemps2/TensorS1.h --- chemps2-1.8.3/CheMPS2/include/chemps2/TensorS1.h 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/include/chemps2/TensorS1.h 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/include/chemps2/TensorT.h chemps2-1.8.4/CheMPS2/include/chemps2/TensorT.h --- chemps2-1.8.3/CheMPS2/include/chemps2/TensorT.h 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/include/chemps2/TensorT.h 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/include/chemps2/TensorX.h chemps2-1.8.4/CheMPS2/include/chemps2/TensorX.h --- chemps2-1.8.3/CheMPS2/include/chemps2/TensorX.h 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/include/chemps2/TensorX.h 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/include/chemps2/ThreeDM.h chemps2-1.8.4/CheMPS2/include/chemps2/ThreeDM.h --- chemps2-1.8.3/CheMPS2/include/chemps2/ThreeDM.h 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/include/chemps2/ThreeDM.h 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/include/chemps2/TwoDM.h chemps2-1.8.4/CheMPS2/include/chemps2/TwoDM.h --- chemps2-1.8.3/CheMPS2/include/chemps2/TwoDM.h 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/include/chemps2/TwoDM.h 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/include/chemps2/TwoIndex.h chemps2-1.8.4/CheMPS2/include/chemps2/TwoIndex.h --- chemps2-1.8.3/CheMPS2/include/chemps2/TwoIndex.h 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/include/chemps2/TwoIndex.h 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/include/chemps2/Wigner.h chemps2-1.8.4/CheMPS2/include/chemps2/Wigner.h --- chemps2-1.8.3/CheMPS2/include/chemps2/Wigner.h 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/include/chemps2/Wigner.h 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/Initialize.cpp chemps2-1.8.4/CheMPS2/Initialize.cpp --- chemps2-1.8.3/CheMPS2/Initialize.cpp 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/Initialize.cpp 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/Irreps.cpp chemps2-1.8.4/CheMPS2/Irreps.cpp --- chemps2-1.8.3/CheMPS2/Irreps.cpp 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/Irreps.cpp 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/LICENSE chemps2-1.8.4/CheMPS2/LICENSE --- chemps2-1.8.3/CheMPS2/LICENSE 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/LICENSE 2017-05-23 20:04:58.000000000 +0000 @@ -1,5 +1,5 @@ CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry -Copyright (C) 2013-2016 Sebastian Wouters +Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/Molden.cpp chemps2-1.8.4/CheMPS2/Molden.cpp --- chemps2-1.8.3/CheMPS2/Molden.cpp 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/Molden.cpp 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/PrintLicense.cpp chemps2-1.8.4/CheMPS2/PrintLicense.cpp --- chemps2-1.8.3/CheMPS2/PrintLicense.cpp 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/PrintLicense.cpp 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by @@ -29,7 +29,7 @@ cout << "\n" " CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry\n" - " Copyright (C) 2013-2016 Sebastian Wouters\n" + " Copyright (C) 2013-2017 Sebastian Wouters\n" "\n" " This program is free software; you can redistribute it and/or modify\n" " it under the terms of the GNU General Public License as published by\n" diff -Nru chemps2-1.8.3/CheMPS2/Problem.cpp chemps2-1.8.4/CheMPS2/Problem.cpp --- chemps2-1.8.3/CheMPS2/Problem.cpp 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/Problem.cpp 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/Sobject.cpp chemps2-1.8.4/CheMPS2/Sobject.cpp --- chemps2-1.8.3/CheMPS2/Sobject.cpp 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/Sobject.cpp 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/SyBookkeeper.cpp chemps2-1.8.4/CheMPS2/SyBookkeeper.cpp --- chemps2-1.8.3/CheMPS2/SyBookkeeper.cpp 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/SyBookkeeper.cpp 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/Tensor3RDM.cpp chemps2-1.8.4/CheMPS2/Tensor3RDM.cpp --- chemps2-1.8.3/CheMPS2/Tensor3RDM.cpp 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/Tensor3RDM.cpp 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/TensorF0.cpp chemps2-1.8.4/CheMPS2/TensorF0.cpp --- chemps2-1.8.3/CheMPS2/TensorF0.cpp 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/TensorF0.cpp 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/TensorF1.cpp chemps2-1.8.4/CheMPS2/TensorF1.cpp --- chemps2-1.8.3/CheMPS2/TensorF1.cpp 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/TensorF1.cpp 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/TensorGYZ.cpp chemps2-1.8.4/CheMPS2/TensorGYZ.cpp --- chemps2-1.8.3/CheMPS2/TensorGYZ.cpp 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/TensorGYZ.cpp 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/TensorKM.cpp chemps2-1.8.4/CheMPS2/TensorKM.cpp --- chemps2-1.8.3/CheMPS2/TensorKM.cpp 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/TensorKM.cpp 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/TensorL.cpp chemps2-1.8.4/CheMPS2/TensorL.cpp --- chemps2-1.8.3/CheMPS2/TensorL.cpp 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/TensorL.cpp 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/TensorO.cpp chemps2-1.8.4/CheMPS2/TensorO.cpp --- chemps2-1.8.3/CheMPS2/TensorO.cpp 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/TensorO.cpp 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/TensorOperator.cpp chemps2-1.8.4/CheMPS2/TensorOperator.cpp --- chemps2-1.8.3/CheMPS2/TensorOperator.cpp 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/TensorOperator.cpp 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/TensorQ.cpp chemps2-1.8.4/CheMPS2/TensorQ.cpp --- chemps2-1.8.3/CheMPS2/TensorQ.cpp 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/TensorQ.cpp 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/TensorS0.cpp chemps2-1.8.4/CheMPS2/TensorS0.cpp --- chemps2-1.8.3/CheMPS2/TensorS0.cpp 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/TensorS0.cpp 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/TensorS1.cpp chemps2-1.8.4/CheMPS2/TensorS1.cpp --- chemps2-1.8.3/CheMPS2/TensorS1.cpp 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/TensorS1.cpp 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/TensorT.cpp chemps2-1.8.4/CheMPS2/TensorT.cpp --- chemps2-1.8.3/CheMPS2/TensorT.cpp 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/TensorT.cpp 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/TensorX.cpp chemps2-1.8.4/CheMPS2/TensorX.cpp --- chemps2-1.8.3/CheMPS2/TensorX.cpp 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/TensorX.cpp 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/ThreeDM.cpp chemps2-1.8.4/CheMPS2/ThreeDM.cpp --- chemps2-1.8.3/CheMPS2/ThreeDM.cpp 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/ThreeDM.cpp 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/TwoDM.cpp chemps2-1.8.4/CheMPS2/TwoDM.cpp --- chemps2-1.8.3/CheMPS2/TwoDM.cpp 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/TwoDM.cpp 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/TwoIndex.cpp chemps2-1.8.4/CheMPS2/TwoIndex.cpp --- chemps2-1.8.3/CheMPS2/TwoIndex.cpp 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/TwoIndex.cpp 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CheMPS2/Wigner.cpp chemps2-1.8.4/CheMPS2/Wigner.cpp --- chemps2-1.8.3/CheMPS2/Wigner.cpp 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CheMPS2/Wigner.cpp 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/chemps2.1 chemps2-1.8.4/chemps2.1 --- chemps2-1.8.3/chemps2.1 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/chemps2.1 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ .\" Manpage for chemps2 executable .\" Contact sebastianwouters [at] gmail.com -.TH CHEMPS2 1 "14 November 2016" "version 1.8.3" "chemps2 v1.8.3" +.TH CHEMPS2 1 "23 May 2017" "version 1.8.4" "chemps2 v1.8.4" .SH NAME chemps2 \- spin-adapted DMRG for ab initio quantum chemistry @@ -104,6 +104,9 @@ .BR "MOLCAS_MPS = \fIbool\fB" When all orbitals are active orbitals, switch on the creation of MPS checkpoints (TRUE or FALSE; default FALSE). .TP +.BR "MOLCAS_STATE_AVG = \fIbool\fB" +Switch on writing to disk of N-RDMs of intermediate roots (TRUE or FALSE; default FALSE). +.TP .BR "SCF_STATE_AVG = \fIbool\fB" Switch on state\-averaging (TRUE or FALSE; default FALSE). .TP @@ -172,7 +175,7 @@ .SH COPYRIGHT .EX CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry -Copyright (C) 2013-2016 Sebastian Wouters +Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/CMake/CheMPS2Config.cmake.in chemps2-1.8.4/CMake/CheMPS2Config.cmake.in --- chemps2-1.8.3/CMake/CheMPS2Config.cmake.in 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CMake/CheMPS2Config.cmake.in 2017-05-23 20:04:58.000000000 +0000 @@ -2,9 +2,7 @@ # ------------------ # # CheMPS2 cmake module. -# This module sets the following variables in your project: -# -# :: +# This module sets the following variables in your project:: # # CheMPS2_FOUND - true if CheMPS2 and all required components found on the system # CheMPS2_VERSION - CheMPS2 version in format Major.Minor.Release @@ -16,18 +14,14 @@ # CheMPS2_EXECUTABLE - path to CheMPS2 executable # # -# Available components: shared static exe -# -# :: +# Available components: shared static exe :: # # shared - search for only shared library # static - search for only static library # exe - search for executable as well as library # # -# Exported targets: -# -# :: +# Exported targets:: # # If CheMPS2 is found, this module defines the following :prop_tgt:`IMPORTED` # target. :: @@ -35,17 +29,13 @@ # CheMPS2::chemps2 - the main CheMPS2 library with header & defs attached. # # -# Suggested usage: -# -# :: +# Suggested usage:: # # find_package(CheMPS2) # find_package(CheMPS2 1.8 CONFIG REQUIRED COMPONENTS shared) # # -# The following variables can be set to guide the search for this package: -# -# :: +# The following variables can be set to guide the search for this package:: # # CheMPS2_DIR - CMake variable, set to directory containing this Config file # CMAKE_PREFIX_PATH - CMake variable, set to root directory of this package @@ -141,6 +131,9 @@ check_required_components(${PN}) +# make detectable the FindTarget*.cmake modules +list(APPEND CMAKE_MODULE_PATH ${CMAKE_CURRENT_LIST_DIR}) + #----------------------------------------------------------------------------- # Don't include targets if this file is being picked up by another # project which has already built this as a subproject @@ -152,5 +145,10 @@ else() include("${CMAKE_CURRENT_LIST_DIR}/${PN}Targets-static.cmake") endif() + + include(CMakeFindDependencyMacro) + if(NOT TARGET tgt::hdf5) + find_dependency(TargetHDF5 @TargetHDF5_VERSION@ EXACT) + endif() endif() diff -Nru chemps2-1.8.3/CMake/FindTargetHDF5.cmake chemps2-1.8.4/CMake/FindTargetHDF5.cmake --- chemps2-1.8.3/CMake/FindTargetHDF5.cmake 1970-01-01 00:00:00.000000000 +0000 +++ chemps2-1.8.4/CMake/FindTargetHDF5.cmake 2017-05-23 20:04:58.000000000 +0000 @@ -0,0 +1,90 @@ +# FindTargetHDF5.cmake +# -------------------- +# +# HDF5 cmake module to wrap FindHDF5.cmake in a target. +# +# This module sets the following variables in your project: :: +# +# TargetHDF5_FOUND - true if HDF5 and all required components found on the system +# TargetHDF5_VERSION - HDF5 version in format Major.Minor.Release +# TargetHDF5_MESSAGE - status message with HDF5 library path list and version +# +# Note that components are passed along to find_package(HDF5 (untested) but not checked in the direct TargetHDF5Config +# Note that version checking/attaching not working yet +# +# This module *unsets* the following conventional HDF5 variables so as +# to force using the target: :: +# +# HDF5_FOUND +# HDF5_VERSION +# HDF5_INCLUDE_DIRS +# HDF5_LIBRARIES +# +# Exported targets:: +# +# If HDF5 is found, this module defines the following :prop_tgt:`IMPORTED` +# target. :: +# +# tgt::hdf5 - the HDF5 libraries with headers attached. +# +# Suggested usage:: +# +# find_package(TargetHDF5) +# find_package(TargetHDF5 1.8.16 REQUIRED) +# +# +# The following variables can be set to guide the search for this package:: +# +# TargetHDF5_DIR - CMake variable, set to directory containing this Config file +# CMAKE_PREFIX_PATH - CMake variable, set to root directory of this package + +set(PN TargetHDF5) + +# 1st precedence - libraries passed in through -DHDF5_LIBRARIES +if (HDF5_LIBRARIES AND HDF5_INCLUDE_DIRS) + if (HDF5_VERSION) + if (NOT ${PN}_FIND_QUIETLY) + message (STATUS "HDF5 detection suppressed.") + endif() + + add_library (tgt::hdf5 INTERFACE IMPORTED) + set_property (TARGET tgt::hdf5 PROPERTY INTERFACE_LINK_LIBRARIES ${HDF5_LIBRARIES}) + set_property (TARGET tgt::hdf5 PROPERTY INTERFACE_INCLUDE_DIRECTORIES ${HDF5_INCLUDE_DIRS}) + set (${PN}_VERSION ${HDF5_VERSION}) + else() + message (FATAL_ERROR "Humor the build system - pass in the version, too (for example, -DHDF5_VERSION=1.8.17).") + endif() +else() + # 2nd precedence - target already prepared and findable in TargetHDF5Config.cmake + find_package (TargetHDF5 QUIET CONFIG) + if ((TARGET tgt::hdf5) AND (${PN}_VERSION)) + if (NOT ${PN}_FIND_QUIETLY) + message (STATUS "TargetHDF5Config detected.") + endif() + else() + # 3rd precedence - usual variables from FindHDF5.cmake + find_package (HDF5 QUIET COMPONENTS ${HDF5_FIND_COMPONENTS}) + if (NOT ${PN}_FIND_QUIETLY) + message (STATUS "HDF5 detected.") + endif() + + add_library (tgt::hdf5 INTERFACE IMPORTED) + set_property (TARGET tgt::hdf5 PROPERTY INTERFACE_LINK_LIBRARIES ${HDF5_LIBRARIES}) + set_property (TARGET tgt::hdf5 PROPERTY INTERFACE_INCLUDE_DIRECTORIES ${HDF5_INCLUDE_DIRS}) + set (${PN}_VERSION ${HDF5_VERSION}) + + unset (HDF5_FOUND) + unset (HDF5_VERSION) + unset (HDF5_LIBRARIES) + unset (HDF5_INCLUDE_DIRS) + endif() +endif() + +get_property(_ill TARGET tgt::hdf5 PROPERTY INTERFACE_LINK_LIBRARIES) +get_property(_iid TARGET tgt::hdf5 PROPERTY INTERFACE_INCLUDE_DIRECTORIES) +set(${PN}_MESSAGE "Found HDF5: ${_ill} (found version ${${PN}_VERSION})") + +include(FindPackageHandleStandardArgs) +find_package_handle_standard_args(${PN} + REQUIRED_VARS ${PN}_MESSAGE + VERSION_VAR ${PN}_VERSION) diff -Nru chemps2-1.8.3/CMake/FindTargetLAPACK.cmake chemps2-1.8.4/CMake/FindTargetLAPACK.cmake --- chemps2-1.8.3/CMake/FindTargetLAPACK.cmake 1970-01-01 00:00:00.000000000 +0000 +++ chemps2-1.8.4/CMake/FindTargetLAPACK.cmake 2017-05-23 20:04:58.000000000 +0000 @@ -0,0 +1,59 @@ +# FindTargetLAPACK.cmake +# ---------------------- +# +# LAPACK cmake module to wrap FindLAPACK.cmake in a target. +# +# This module sets the following variables in your project: :: +# +# TargetLAPACK_FOUND - true if BLAS/LAPACK found on the system +# TargetLAPACK_MESSAGE - status message with BLAS/LAPACK library path list +# +# This module *unsets* the following conventional LAPACK variables so as +# to force using the target: :: +# +# LAPACK_FOUND +# LAPACK_LIBRARIES +# + +set(PN TargetLAPACK) + +# 1st precedence - libraries passed in through -DLAPACK_LIBRARIES +if (LAPACK_LIBRARIES) + if (NOT ${PN}_FIND_QUIETLY) + message (STATUS "LAPACK detection suppressed.") + endif() + + add_library (tgt::lapack INTERFACE IMPORTED) + set_property (TARGET tgt::lapack PROPERTY INTERFACE_LINK_LIBRARIES ${LAPACK_LIBRARIES}) +else() + # 2nd precedence - target already prepared and findable in TargetLAPACKConfig.cmake + find_package (TargetLAPACK QUIET CONFIG) + if (TARGET tgt::lapack) + if (NOT ${PN}_FIND_QUIETLY) + message (STATUS "TargetLAPACKConfig detected.") + endif() + else() + # 3rd precedence - usual variables from FindLAPACK.cmake + find_package (LAPACK QUIET MODULE) + if (NOT ${PN}_FIND_QUIETLY) + message (STATUS "LAPACK detected.") + endif() + + add_library (tgt::lapack INTERFACE IMPORTED) + set_property (TARGET tgt::lapack PROPERTY INTERFACE_LINK_LIBRARIES ${LAPACK_LIBRARIES}) + + unset (LAPACK_FOUND) + unset (LAPACK_LIBRARIES) + endif() +endif() + +get_property (_ill TARGET tgt::lapack PROPERTY INTERFACE_LINK_LIBRARIES) +set (${PN}_MESSAGE "Found LAPACK: ${_ill}") +if ((TARGET tgt::blas) AND (TARGET tgt::lapk)) + get_property (_illb TARGET tgt::blas PROPERTY INTERFACE_LINK_LIBRARIES) + get_property (_illl TARGET tgt::lapk PROPERTY INTERFACE_LINK_LIBRARIES) + set (${PN}_MESSAGE "Found LAPACK: ${_illl};${_illb}") +endif() + +include(FindPackageHandleStandardArgs) +find_package_handle_standard_args (${PN} DEFAULT_MSG ${PN}_MESSAGE) diff -Nru chemps2-1.8.3/CMakeLists.txt chemps2-1.8.4/CMakeLists.txt --- chemps2-1.8.3/CMakeLists.txt 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/CMakeLists.txt 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,7 @@ project (CheMPS2) -set (CheMPS2_MMP_VERSION "1.8.3") -set (CheMPS2_VERSION "${CheMPS2_MMP_VERSION} (2016-11-15)") +set (CheMPS2_MMP_VERSION "1.8.4") +set (CheMPS2_VERSION "${CheMPS2_MMP_VERSION} (2017-05-23)") +#set (CheMPS2_VERSION "${CheMPS2_MMP_VERSION}-15 (2017-05-22)") set (CheMPS2_AUTHORS "Sebastian Wouters") set (CheMPS2_DESCRIPTION "A spin-adapted implementation of DMRG for ab initio quantum chemistry") set (CheMPS2_EMAIL "sebastianwouters@gmail.com") @@ -105,14 +106,10 @@ set (ENV{BLA_VENDOR} "Intel10_64lp") endif() -if (LAPACK_INTERJECT) - set (LAPACK_LIBRARIES ${LAPACK_INTERJECT}) - message (STATUS "LAPACK detection suppressed. Using (assumed static for cmake export): ${LAPACK_LIBRARIES}") -else() - find_package (LAPACK REQUIRED) -endif() +find_package (TargetLAPACK REQUIRED) -foreach (_l in LISTS LAPACK_LIBRARIES) +get_property(_lapack_libraries TARGET tgt::lapack PROPERTY INTERFACE_LINK_LIBRARIES) +foreach (_l IN LISTS _lapack_libraries) if (${_l} MATCHES "mkl") set (MKL "ON") endif() @@ -124,11 +121,7 @@ # <<< Find HDF5 >>> -if (HDF5_LIBRARIES AND HDF5_INCLUDE_DIRS) - message (STATUS "HDF5 detection suppressed. Using: ${HDF5_LIBRARIES} and includes ${HDF5_INCLUDE_DIRS}") -else() - find_package (HDF5 REQUIRED) -endif() +find_package (TargetHDF5 REQUIRED) # <<< Add source files, tests, sphinx, and doxygen >>> @@ -153,15 +146,16 @@ # <<< Export config >>> - # explicit "share" not "DATADIR" for CMake search path +# GNUInstallDirs "DATADIR" wrong here; CMake search path wants "share". set (CMAKECONFIG_INSTALL_DIR "share/cmake/${PROJECT_NAME}") configure_package_config_file (${CheMPS2_SOURCE_DIR}/CMake/${PROJECT_NAME}Config.cmake.in "${CMAKE_CURRENT_BINARY_DIR}/${PROJECT_NAME}Config.cmake" INSTALL_DESTINATION ${CMAKECONFIG_INSTALL_DIR}) write_basic_package_version_file (${CMAKE_CURRENT_BINARY_DIR}/${PROJECT_NAME}ConfigVersion.cmake VERSION ${CheMPS2_MMP_VERSION} - COMPATIBILITY AnyNewerVersion) # arguably should be same M.m version + COMPATIBILITY AnyNewerVersion) install (FILES ${CMAKE_CURRENT_BINARY_DIR}/${PROJECT_NAME}Config.cmake ${CMAKE_CURRENT_BINARY_DIR}/${PROJECT_NAME}ConfigVersion.cmake + ${CheMPS2_SOURCE_DIR}/CMake/FindTargetHDF5.cmake DESTINATION ${CMAKECONFIG_INSTALL_DIR}) diff -Nru chemps2-1.8.3/debian/changelog chemps2-1.8.4/debian/changelog --- chemps2-1.8.3/debian/changelog 2016-12-08 11:44:07.000000000 +0000 +++ chemps2-1.8.4/debian/changelog 2017-05-23 20:19:44.000000000 +0000 @@ -1,3 +1,9 @@ +chemps2 (1.8.4-1) experimental; urgency=medium + + * Upstream release v1.8.4 (MOLCAS interface + build system) + + -- Sebastian Wouters Tue, 23 May 2017 22:19:44 +0200 + chemps2 (1.8.3-2) unstable; urgency=medium * Fix lintian errors (i386 build) diff -Nru chemps2-1.8.3/debian/copyright chemps2-1.8.4/debian/copyright --- chemps2-1.8.3/debian/copyright 2016-12-08 11:44:07.000000000 +0000 +++ chemps2-1.8.4/debian/copyright 2017-05-23 20:19:44.000000000 +0000 @@ -5,12 +5,12 @@ #Upstream copyright Files: * -Copyright: 2013-2016 Sebastian Wouters +Copyright: 2013-2017 Sebastian Wouters License: GPL-2+ #Exception: maintainer copyright (happens to be the same in this case) Files: debian/* -Copyright: 2014-2016 Sebastian Wouters +Copyright: 2014-2017 Sebastian Wouters License: GPL-2+ License: GPL-2+ diff -Nru chemps2-1.8.3/debian/upstream/metadata chemps2-1.8.4/debian/upstream/metadata --- chemps2-1.8.3/debian/upstream/metadata 2016-12-08 11:44:07.000000000 +0000 +++ chemps2-1.8.4/debian/upstream/metadata 2017-05-23 20:19:44.000000000 +0000 @@ -4,7 +4,7 @@ Repository-Browse: https://github.com/SebWouters/CheMPS2 Reference: - Title: "CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry" - Year: 2016 + Year: 2017 URL: https://github.com/SebWouters/CheMPS2 - Author: Sebastian Wouters and Ward Poelmans and Paul W. Ayers and Dimitri Van Neck Title: "CheMPS2: a free open-source spin-adapted implementation of the density matrix renormalization group for ab initio quantum chemistry" @@ -35,10 +35,15 @@ Pages: 241103 DOI: 10.1063/1.4885815 URL: http://dx.doi.org/10.1063/1.4885815 - eprint: http://scitation.aip.org/deliver/fulltext/aip/journal/jcp/140/24/1.4885815.pdf + eprint: http://aip.scitation.org/doi/pdf/10.1063/1.4885815 - Author: Sebastian Wouters and Veronique Van Speybroeck and Dimitri Van Neck Title: "DMRG-CASPT2 study of the longitudinal static second hyperpolarizability of all-trans polyenes" - Journal: arXiv + Journal: Journal of Chemical Physics Year: 2016 - URL: http://arxiv.org/abs/1605.05526 + Volume: 145 + Number: 5 + Pages: 054120 + DOI: 10.1063/1.4959817 + URL: http://dx.doi.org/10.1063/1.4959817 + eprint: http://aip.scitation.org/doi/pdf/10.1063/1.4959817 diff -Nru chemps2-1.8.3/integrals/psi4plugins/dmrg.cc chemps2-1.8.4/integrals/psi4plugins/dmrg.cc --- chemps2-1.8.3/integrals/psi4plugins/dmrg.cc 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/integrals/psi4plugins/dmrg.cc 2017-05-23 20:04:58.000000000 +0000 @@ -1,25 +1,34 @@ -#include -#include -#include -#include -#include -#include -#include -#include -#include -#include +#include +#include +#include +#include +#include +#include +#include +#include +#include +#include +#include +#include +#include +#include +#include "psi4/psifiles.h" +#include +#include #include #include #include -#include "chemps2/Irreps.h" -#include "chemps2/Problem.h" -#include "chemps2/CASSCF.h" -#include "chemps2/Initialize.h" -#include "chemps2/EdmistonRuedenberg.h" -#include "chemps2/CASPT2.h" -#include "chemps2/Lapack.h" +#include +#include +#include +#include +#include +#include +#include + +using namespace std; // This allows us to be lazy in getting the spaces in DPD calls #define ID(x) ints->DPD_ID(x) @@ -37,37 +46,40 @@ /*- The DMRG wavefunction irrep uses the same conventions as PSI4. How convenient :-). Just to avoid confusion, it's copied here. It can also be found on http://sebwouters.github.io/CheMPS2/doxygen/classCheMPS2_1_1Irreps.html . - Symmetry Conventions Irrep Number & Name - Group Number & Name 0 1 2 3 4 5 6 7 - 0: c1 A - 1: ci Ag Au - 2: c2 A B - 3: cs A' A'' - 4: d2 A B1 B2 B3 - 5: c2v A1 A2 B1 B2 - 6: c2h Ag Bg Au Bu - 7: d2h Ag B1g B2g B3g Au B1u B2u B3u + Group Number & Name 0 1 2 3 4 5 6 7 + 0: c1 A + 1: ci Ag Au + 2: c2 A B + 3: cs A' A'' + 4: d2 A B1 B2 B3 + 5: c2v A1 A2 B1 B2 + 6: c2h Ag Bg Au Bu + 7: d2h Ag B1g B2g B3g Au B1u B2u B3u -*/ options.add_int("DMRG_IRREP", -1); /*- The number of reduced renormalized basis states to be retained during successive DMRG instructions -*/ - options.add_array("DMRG_SWEEP_STATES"); + options.add("DMRG_SWEEP_STATES", new ArrayType()); /*- The energy convergence to stop an instruction during successive DMRG instructions -*/ - options.add_array("DMRG_SWEEP_ENERGY_CONV"); + options.add("DMRG_SWEEP_ENERGY_CONV", new ArrayType()); + + /*- The density RMS convergence to stop an instruction + during successive DMRG instructions -*/ + options.add_double("DMRG_SCF_GRAD_THR", 1.e-6); /*- The maximum number of sweeps to stop an instruction during successive DMRG instructions -*/ - options.add_array("DMRG_SWEEP_MAX_SWEEPS"); + options.add("DMRG_SWEEP_MAX_SWEEPS", new ArrayType()); /*- The noiseprefactors for successive DMRG instructions -*/ - options.add_array("DMRG_SWEEP_NOISE_PREFAC"); + options.add("DMRG_SWEEP_NOISE_PREFAC", new ArrayType()); /*- The residual tolerances for the Davidson diagonalization during DMRG instructions -*/ - options.add_array("DMRG_SWEEP_DVDSON_RTOL"); + options.add("DMRG_SWEEP_DVDSON_RTOL", new ArrayType()); /*- Whether or not to print the correlation functions after the DMRG calculation -*/ options.add_bool("DMRG_PRINT_CORR", false); @@ -75,18 +87,6 @@ /*- Whether or not to create intermediary MPS checkpoints -*/ options.add_bool("DMRG_MPS_WRITE", false); - /*- Doubly occupied restricted orbitals for DMRG, per irrep. Same - conventions as for other MR methods (not excited in CI wavefunctions, - but orbitals can be optimized in MCSCF). -*/ - options.add_array("RESTRICTED_DOCC"); - - /*- Active space orbitals (occupied plus unoccupied) for DMRG, per irrep. - Same conventions as for other MR methods. -*/ - options.add_array("ACTIVE"); - - /*- Convergence threshold for the gradient norm. -*/ - options.add_double("DMRG_SCF_GRAD_THR", 1e-6); - /*- Whether or not to store the unitary on disk (convenient for restarting). -*/ options.add_bool("DMRG_UNITARY_WRITE", true); @@ -164,13 +164,17 @@ } -void buildJK(SharedMatrix MO_RDM, SharedMatrix MO_JK, SharedMatrix Cmat, boost::shared_ptr myJK, boost::shared_ptr wfn){ +void buildJK(SharedMatrix MO_RDM, SharedMatrix MO_JK, SharedMatrix Cmat, std::shared_ptr myJK, std::shared_ptr wfn){ const int nso = wfn->nso(); - int * nsopi = wfn->nsopi(); const int nmo = wfn->nmo(); - int * nmopi = wfn->nmopi(); const int nirrep = wfn->nirrep(); + int * nmopi = init_int_array(nirrep); + int * nsopi = init_int_array(nirrep); + for ( int h = 0; h < nirrep; ++h ){ + nmopi[h] = wfn->nmopi()[h]; + nsopi[h] = wfn->nsopi()[h]; + } // nso can be different from nmo SharedMatrix SO_RDM; SO_RDM = SharedMatrix( new Matrix( "SO RDM", nirrep, nsopi, nsopi ) ); @@ -231,7 +235,7 @@ }*/ -void buildQmatOCC( CheMPS2::DMRGSCFmatrix * theQmatOCC, CheMPS2::DMRGSCFindices * iHandler, SharedMatrix MO_RDM, SharedMatrix MO_JK, SharedMatrix Cmat, boost::shared_ptr myJK, boost::shared_ptr wfn ){ +void buildQmatOCC( CheMPS2::DMRGSCFmatrix * theQmatOCC, CheMPS2::DMRGSCFindices * iHandler, SharedMatrix MO_RDM, SharedMatrix MO_JK, SharedMatrix Cmat, std::shared_ptr myJK, std::shared_ptr wfn ){ MO_RDM->zero(); for (int irrep = 0; irrep < iHandler->getNirreps(); irrep++){ @@ -245,7 +249,7 @@ } -void buildQmatACT( CheMPS2::DMRGSCFmatrix * theQmatACT, CheMPS2::DMRGSCFindices * iHandler, double * DMRG1DM, SharedMatrix MO_RDM, SharedMatrix MO_JK, SharedMatrix Cmat, boost::shared_ptr myJK, boost::shared_ptr wfn ){ +void buildQmatACT( CheMPS2::DMRGSCFmatrix * theQmatACT, CheMPS2::DMRGSCFindices * iHandler, double * DMRG1DM, SharedMatrix MO_RDM, SharedMatrix MO_JK, SharedMatrix Cmat, std::shared_ptr myJK, std::shared_ptr wfn ){ MO_RDM->zero(); const int nOrbDMRG = iHandler->getDMRGcumulative(iHandler->getNirreps()); @@ -266,7 +270,7 @@ } -SharedMatrix print_rdm_ao( CheMPS2::DMRGSCFindices * idx, double * DMRG1DM, SharedMatrix MO_RDM, SharedMatrix Cmat, boost::shared_ptr wfn ){ +SharedMatrix print_rdm_ao( CheMPS2::DMRGSCFindices * idx, double * DMRG1DM, SharedMatrix MO_RDM, SharedMatrix Cmat, std::shared_ptr wfn ){ const int num_irreps = idx->getNirreps(); const int tot_dmrg = idx->getDMRGcumulative( num_irreps ); @@ -291,8 +295,13 @@ } } - int * nmopi = wfn->nmopi(); - int * nsopi = wfn->nsopi(); + const int nirrep = wfn->nirrep(); + int * nmopi = init_int_array(nirrep); + int * nsopi = init_int_array(nirrep); + for ( int h = 0; h < nirrep; ++h ){ + nmopi[h] = wfn->nmopi()[h]; + nsopi[h] = wfn->nsopi()[h]; + } const int nao = wfn->aotoso()->rowspi( 0 ); SharedMatrix tfo; tfo = SharedMatrix( new Matrix( num_irreps, nao, nmopi ) ); @@ -319,7 +328,7 @@ } -void buildHamDMRG( boost::shared_ptr ints, boost::shared_ptr Aorbs_ptr, CheMPS2::DMRGSCFmatrix * theTmatrix, CheMPS2::DMRGSCFmatrix * theQmatOCC, CheMPS2::DMRGSCFindices * iHandler, CheMPS2::Hamiltonian * HamDMRG, boost::shared_ptr psio, boost::shared_ptr wfn ){ +void buildHamDMRG( std::shared_ptr ints, std::shared_ptr Aorbs_ptr, CheMPS2::DMRGSCFmatrix * theTmatrix, CheMPS2::DMRGSCFmatrix * theQmatOCC, CheMPS2::DMRGSCFindices * iHandler, CheMPS2::Hamiltonian * HamDMRG, std::shared_ptr psio, std::shared_ptr wfn ){ ints->update_orbitals(); // Since we don't regenerate the SO ints, we don't call sort_so_tei, and the OEI are not updated !!!!! @@ -367,15 +376,19 @@ } -void buildTmatrix( CheMPS2::DMRGSCFmatrix * theTmatrix, CheMPS2::DMRGSCFindices * iHandler, boost::shared_ptr psio, SharedMatrix Cmat, boost::shared_ptr wfn ){ +void buildTmatrix( CheMPS2::DMRGSCFmatrix * theTmatrix, CheMPS2::DMRGSCFindices * iHandler, std::shared_ptr psio, SharedMatrix Cmat, std::shared_ptr wfn ){ const int nirrep = wfn->nirrep(); const int nmo = wfn->nmo(); const int nTriMo = nmo * (nmo + 1) / 2; const int nso = wfn->nso(); const int nTriSo = nso * (nso + 1) / 2; - int * mopi = wfn->nmopi(); - int * sopi = wfn->nsopi(); + int * mopi = init_int_array(nirrep); + int * sopi = init_int_array(nirrep); + for ( int h = 0; h < nirrep; ++h ){ + mopi[h] = wfn->nmopi()[h]; + sopi[h] = wfn->nsopi()[h]; + } double * work1 = new double[ nTriSo ]; double * work2 = new double[ nTriSo ]; IWL::read_one(psio.get(), PSIF_OEI, PSIF_SO_T, work1, nTriSo, 0, 0, "outfile"); @@ -397,7 +410,7 @@ } -void fillRotatedTEI_coulomb( boost::shared_ptr ints, boost::shared_ptr OAorbs_ptr, CheMPS2::DMRGSCFintegrals * theRotatedTEI, CheMPS2::DMRGSCFindices * iHandler, boost::shared_ptr psio, boost::shared_ptr wfn ){ +void fillRotatedTEI_coulomb( std::shared_ptr ints, std::shared_ptr OAorbs_ptr, CheMPS2::DMRGSCFintegrals * theRotatedTEI, CheMPS2::DMRGSCFindices * iHandler, std::shared_ptr psio, std::shared_ptr wfn ){ ints->update_orbitals(); // Since we don't regenerate the SO ints, we don't call sort_so_tei, and the OEI are not updated !!!!! @@ -440,7 +453,7 @@ } -void fillRotatedTEI_exchange( boost::shared_ptr ints, boost::shared_ptr OAorbs_ptr, boost::shared_ptr Vorbs_ptr, CheMPS2::DMRGSCFintegrals * theRotatedTEI, CheMPS2::DMRGSCFindices * iHandler, boost::shared_ptr psio ){ +void fillRotatedTEI_exchange( std::shared_ptr ints, std::shared_ptr OAorbs_ptr, std::shared_ptr Vorbs_ptr, CheMPS2::DMRGSCFintegrals * theRotatedTEI, CheMPS2::DMRGSCFindices * iHandler, std::shared_ptr psio ){ ints->update_orbitals(); ints->transform_tei( Vorbs_ptr, OAorbs_ptr, Vorbs_ptr, OAorbs_ptr ); @@ -494,7 +507,7 @@ } -void update_WFNco( SharedMatrix orig_coeff, CheMPS2::DMRGSCFindices * iHandler, CheMPS2::DMRGSCFunitary * unitary, boost::shared_ptr wfn, SharedMatrix work1, SharedMatrix work2 ){ +void update_WFNco( SharedMatrix orig_coeff, CheMPS2::DMRGSCFindices * iHandler, CheMPS2::DMRGSCFunitary * unitary, std::shared_ptr wfn, SharedMatrix work1, SharedMatrix work2 ){ copyUNITARYtoPSIMX( unitary, iHandler, work2 ); wfn->Ca()->gemm(false, true, 1.0, orig_coeff, work2, 0.0); @@ -512,7 +525,7 @@ /******************************* * Environment information * *******************************/ - boost::shared_ptr psio(_default_psio_lib_); // Grab the global (default) PSIO object, for file I/O + std::shared_ptr psio(_default_psio_lib_); // Grab the global (default) PSIO object, for file I/O if (!wfn){ throw PSIEXCEPTION("SCF has not been run yet!"); } /************************* @@ -563,9 +576,14 @@ const int SyGroup= chemps2_groupnumber( wfn->molecule()->sym_label() ); const int nmo = wfn->nmo(); const int nirrep = wfn->nirrep(); - int * orbspi = wfn->nmopi(); - int * docc = wfn->doccpi(); - int * socc = wfn->soccpi(); + int * orbspi = init_int_array(nirrep); + int * docc = init_int_array(nirrep); + int * socc = init_int_array(nirrep); + for ( int h = 0; h < nirrep; ++h ){ + orbspi[h] = wfn->nmopi()[h]; + docc[h] = wfn->doccpi()[h]; + socc[h] = wfn->soccpi()[h]; + } if ( wfn_irrep<0 ) { throw PSIEXCEPTION("Option DMRG_IRREP (integer) may not be smaller than zero!"); } if ( wfn_multp<1 ) { throw PSIEXCEPTION("Option DMRG_MULTIPLICITY (integer) should be larger or equal to one: DMRG_MULTIPLICITY = (2S+1) >= 1 !"); } if ( ndmrg_states==0 ) { throw PSIEXCEPTION("Option DMRG_SWEEP_STATES (integer array) should be set!"); } @@ -693,7 +711,7 @@ SharedMatrix work1; work1 = SharedMatrix( new Matrix("work1", nirrep, orbspi, orbspi) ); SharedMatrix work2; work2 = SharedMatrix( new Matrix("work2", nirrep, orbspi, orbspi) ); - boost::shared_ptr myJK; myJK = boost::shared_ptr(new DiskJK(wfn->basisset(), options)); + std::shared_ptr myJK; myJK = std::shared_ptr(new DiskJK(wfn->basisset(), options)); myJK->set_cutoff(0.0); myJK->initialize(); SharedMatrix orig_coeff; orig_coeff = SharedMatrix( new Matrix( wfn->Ca() ) ); @@ -713,17 +731,17 @@ Vorbs.push_back( iHandler->getOrigNVIRTstart(h) + orb ); } } - boost::shared_ptr OAorbs_ptr; OAorbs_ptr = boost::shared_ptr( new MOSpace( 'Q', OAorbs, empty ) ); - boost::shared_ptr Aorbs_ptr; Aorbs_ptr = boost::shared_ptr( new MOSpace( 'S', Aorbs, empty ) ); - boost::shared_ptr Vorbs_ptr; Vorbs_ptr = boost::shared_ptr( new MOSpace( 'T', Vorbs, empty ) ); - std::vector > spaces; + std::shared_ptr OAorbs_ptr; OAorbs_ptr = std::shared_ptr( new MOSpace( 'Q', OAorbs, empty ) ); + std::shared_ptr Aorbs_ptr; Aorbs_ptr = std::shared_ptr( new MOSpace( 'S', Aorbs, empty ) ); + std::shared_ptr Vorbs_ptr; Vorbs_ptr = std::shared_ptr( new MOSpace( 'T', Vorbs, empty ) ); + std::vector > spaces; spaces.push_back( OAorbs_ptr ); spaces.push_back( Aorbs_ptr ); spaces.push_back( Vorbs_ptr ); spaces.push_back( MOSpace::all ); // CheMPS2 requires RHF or ROHF orbitals. - boost::shared_ptr ints; - ints = boost::shared_ptr( new IntegralTransform( wfn, spaces, IntegralTransform::Restricted ) ); + std::shared_ptr ints; + ints = std::shared_ptr( new IntegralTransform( wfn, spaces, IntegralTransform::Restricted ) ); ints->set_keep_iwl_so_ints( true ); ints->set_keep_dpd_so_ints( true ); //ints->set_print(6); @@ -971,7 +989,7 @@ outfile->Printf("The DMRG-SCF energy = %3.10f \n", Energy); Process::environment.globals["CURRENT ENERGY"] = Energy; - Process::environment.globals["DMRG-SCF TOTAL ENERGY"] = Energy; + Process::environment.globals["DMRG-SCF ENERGY"] = Energy; if ((( dmrg_molden ) || (( dmrg_caspt2 ) && ( PSEUDOCANONICAL ))) && ( nIterations > 0 )){ @@ -1022,10 +1040,10 @@ } } - boost::shared_ptr molden( new MoldenWriter( wfn ) ); + std::shared_ptr molden( new MoldenWriter( wfn ) ); std::string filename = get_writer_file_prefix( wfn->molecule()->name() ) + ".pseudocanonical.molden"; outfile->Printf( "Write molden file to %s. \n", filename.c_str() ); - molden->write( filename, wfn->Ca(), wfn->Ca(), sp_energies, sp_energies, occupation, occupation ); + molden->write( filename, wfn->Ca(), wfn->Ca(), sp_energies, sp_energies, occupation, occupation, true ); } diff -Nru chemps2-1.8.3/integrals/psi4plugins/fcidump.cc chemps2-1.8.4/integrals/psi4plugins/fcidump.cc --- chemps2-1.8.3/integrals/psi4plugins/fcidump.cc 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/integrals/psi4plugins/fcidump.cc 2017-05-23 20:04:58.000000000 +0000 @@ -1,11 +1,14 @@ -#include -#include -#include -#include -#include -#include -#include -#include +#include +#include +#include +#include +#include +#include +#include +#include +#include +#include +#include // This allows us to be lazy in getting the spaces in DPD calls #define ID(x) ints.DPD_ID(x) @@ -31,12 +34,12 @@ const std::string filenamefcidump = options.get_str("DUMPFILENAME"); // Grab the global (default) PSIO object, for file I/O - boost::shared_ptr psio(_default_psio_lib_); + std::shared_ptr psio(_default_psio_lib_); const int nIrreps = wfn->nirrep(); // For now, we'll just transform for closed shells and generate all integrals. For more elaborate use of the // LibTrans object, check out the plugin_mp2 example. - std::vector > spaces; + std::vector > spaces; spaces.push_back(MOSpace::all); IntegralTransform ints(wfn, spaces, IntegralTransform::Restricted); ints.transform_tei(MOSpace::all, MOSpace::all, MOSpace::all, MOSpace::all); @@ -44,9 +47,14 @@ //Readin the MO OEI in moOei & print everything int nmo = wfn->nmo(); - int *orbspi = wfn->nmopi(); - int *docc = wfn->doccpi(); - int *socc = wfn->soccpi(); + int *orbspi = init_int_array(nIrreps); + int *docc = init_int_array(nIrreps); + int *socc = init_int_array(nIrreps); + for ( int h = 0; h < nIrreps; ++h ){ + orbspi[h] = wfn->nmopi()[h]; + docc[h] = wfn->doccpi()[h]; + socc[h] = wfn->soccpi()[h]; + } int nTriMo = nmo * (nmo + 1) / 2; double *temp = new double[nTriMo]; diff -Nru chemps2-1.8.3/integrals/psi4plugins/H2O.dmrgci.in chemps2-1.8.4/integrals/psi4plugins/H2O.dmrgci.in --- chemps2-1.8.3/integrals/psi4plugins/H2O.dmrgci.in 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/integrals/psi4plugins/H2O.dmrgci.in 2017-05-23 20:04:58.000000000 +0000 @@ -11,7 +11,6 @@ set basis cc-pVDZ set reference rhf -set scf_type PK set e_convergence 1e-13 set d_convergence 1e-13 set ints_tolerance 0.0 @@ -20,19 +19,18 @@ set dmrg_multiplicity 1 set restricted_docc [ 1 , 0 , 0 , 0 ] set active [ 5 , 0 , 4 , 2 ] - set dmrg_sweep_states [ 200, 500, 1000, 1000 ] set dmrg_sweep_energy_conv [ 1e-8, 1e-8, 1e-8, 1e-8 ] +set dmrg_sweep_dvdson_rtol [ 1e-4, 1e-4, 1e-4, 1e-4 ] set dmrg_sweep_max_sweeps [ 5, 5, 5, 100 ] set dmrg_sweep_noise_prefac [ 0.03, 0.03, 0.03, 0.0 ] -set dmrg_sweep_dvdson_rtol [ 1e-5, 1e-5, 1e-5, 1e-9 ] set dmrg_print_corr false -set dmrg_mp2_write false +set dmrg_mps_write false set dmrg_scf_max_iter 1 -set dmrg_molden_write true # DMRG-CI pseudocanonical orbitals -set dmrg_opdm_ao_print true # DMRG-CI density in the AO basis - energy('dmrg') +ref_energy = -76.1261102339 +compare_values(-76.02141840825, get_variable('SCF TOTAL ENERGY'), 6, 'SCF Energy') +compare_values(ref_energy, get_variable("CURRENT ENERGY"), 6, "DMRG CI Energy") diff -Nru chemps2-1.8.3/integrals/psi4plugins/N2.caspt2.in chemps2-1.8.4/integrals/psi4plugins/N2.caspt2.in --- chemps2-1.8.3/integrals/psi4plugins/N2.caspt2.in 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/integrals/psi4plugins/N2.caspt2.in 2017-05-23 20:04:58.000000000 +0000 @@ -9,42 +9,34 @@ set basis cc-pVDZ set reference rhf -set scf_type PK set e_convergence 1e-12 set d_convergence 1e-12 -set dmrg_irrep 0 -set dmrg_multiplicity 1 -set restricted_docc [ 1 , 0 , 0 , 0 , 0 , 1 , 0 , 0 ] -set active [ 2 , 0 , 1 , 1 , 0 , 2 , 1 , 1 ] - -set dmrg_sweep_states [ 500, 1000, 1000 ] -set dmrg_sweep_energy_conv [ 1e-10, 1e-10, 1e-10 ] -set dmrg_sweep_max_sweeps [ 5, 5, 10 ] -set dmrg_sweep_noise_prefac [ 0.05, 0.05, 0.0 ] -set dmrg_sweep_dvdson_rtol [ 1e-5, 1e-5, 1e-9 ] -set dmrg_print_corr false -set dmrg_mps_write false - -set dmrg_scf_grad_thr 1e-6 -set dmrg_unitary_write true -set dmrg_diis true -set dmrg_scf_diis_thr 1e-2 -set dmrg_diis_write true - -set dmrg_scf_max_iter 100 -set dmrg_excitation 0 # Ground state -set dmrg_scf_state_avg false -set dmrg_scf_active_space INPUT # INPUT; NO; LOC -set dmrg_local_init false - -set dmrg_molden_write false # Converged DMRG-SCF pseudocanonical orbitals -set dmrg_opdm_ao_print true # Converged DMRG-SCF density in the AO basis - -set dmrg_caspt2_calc true -set dmrg_caspt2_orbs ACTIVE -set dmrg_caspt2_ipea 0.00 -set dmrg_caspt2_imag_shift 0.00 +set dmrg_irrep 0 +set dmrg_multiplicity 1 +set restricted_docc [ 1 , 0 , 0 , 0 , 0 , 1 , 0 , 0 ] +set active [ 2 , 0 , 1 , 1 , 0 , 2 , 1 , 1 ] + +set dmrg_sweep_states [ 500, 1000, 1000 ] +set dmrg_sweep_energy_conv [ 1e-10, 1e-10, 1e-10 ] +set dmrg_sweep_dvdson_rtol [ 1e-8, 1e-8, 1e-8 ] +set dmrg_sweep_max_sweeps [ 5, 5, 10 ] +set dmrg_sweep_noise_prefac [ 0.05, 0.05, 0.0 ] +set dmrg_print_corr true +set dmrg_mps_write false + +set dmrg_scf_grad_thr 1e-6 +set dmrg_unitary_write true +set dmrg_diis true +set dmrg_scf_diis_thr 1e-2 +set dmrg_diis_write true + +set dmrg_excitation 0 # Ground state +set dmrg_scf_state_avg false +set dmrg_scf_active_space NO # INPUT; NO; LOC +set dmrg_local_init false energy('dmrg') +ref_energy = -109.1035023353 +compare_values(ref_energy, get_variable("CURRENT ENERGY"), 6, "DMRG Energy") diff -Nru chemps2-1.8.3/integrals/psi4plugins/savehdf.cc chemps2-1.8.4/integrals/psi4plugins/savehdf.cc --- chemps2-1.8.3/integrals/psi4plugins/savehdf.cc 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/integrals/psi4plugins/savehdf.cc 2017-05-23 20:04:58.000000000 +0000 @@ -1,11 +1,14 @@ -#include -#include -#include -#include -#include -#include -#include -#include +#include +#include +#include +#include +#include +#include +#include +#include +#include +#include +#include #include #include @@ -17,6 +20,8 @@ // This allows us to be lazy in getting the spaces in DPD calls #define ID(x) ints.DPD_ID(x) +using namespace std; + namespace psi{ namespace savehdf{ extern "C" @@ -42,7 +47,7 @@ int print = options.get_int("PRINT"); // Grab the global (default) PSIO object, for file I/O - boost::shared_ptr psio(_default_psio_lib_); + std::shared_ptr psio(_default_psio_lib_); /*MoldenWriter mollie(wfn); mollie.write("infoForMolden.txt");*/ //Please call the MoldenWriter from the psi4 input file from now on. @@ -52,7 +57,7 @@ // For now, we'll just transform for closed shells and generate all integrals. For more elaborate use of the // LibTrans object, check out the plugin_mp2 example. - std::vector > spaces; + std::vector > spaces; spaces.push_back(MOSpace::all); IntegralTransform ints(wfn, spaces, IntegralTransform::Restricted); ints.transform_tei(MOSpace::all, MOSpace::all, MOSpace::all, MOSpace::all); @@ -62,9 +67,14 @@ //Readin the MO OEI in moOei & print everything int nmo = wfn->nmo(); int nIrreps = wfn->nirrep(); - int *orbspi = wfn->nmopi(); - int *docc = wfn->doccpi(); - int *socc = wfn->soccpi(); + int * orbspi = init_int_array(nirrep); + int * docc = init_int_array(nirrep); + int * socc = init_int_array(nirrep); + for ( int h = 0; h < nirrep; ++h ){ + orbspi[h] = wfn->nmopi()[h]; + docc[h] = wfn->doccpi()[h]; + socc[h] = wfn->soccpi()[h]; + } int nTriMo = nmo * (nmo + 1) / 2; double *temp = new double[nTriMo]; diff -Nru chemps2-1.8.3/LICENSE chemps2-1.8.4/LICENSE --- chemps2-1.8.3/LICENSE 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/LICENSE 2017-05-23 20:04:58.000000000 +0000 @@ -1,5 +1,5 @@ CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry -Copyright (C) 2013-2016 Sebastian Wouters +Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/PyCheMPS2/ConvScheme.pxd chemps2-1.8.4/PyCheMPS2/ConvScheme.pxd --- chemps2-1.8.3/PyCheMPS2/ConvScheme.pxd 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/PyCheMPS2/ConvScheme.pxd 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ # # CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry -# Copyright (C) 2013-2016 Sebastian Wouters +# Copyright (C) 2013-2017 Sebastian Wouters # # This program is free software; you can redistribute it and/or modify # it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/PyCheMPS2/Corr.pxd chemps2-1.8.4/PyCheMPS2/Corr.pxd --- chemps2-1.8.3/PyCheMPS2/Corr.pxd 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/PyCheMPS2/Corr.pxd 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ # # CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry -# Copyright (C) 2013-2016 Sebastian Wouters +# Copyright (C) 2013-2017 Sebastian Wouters # # This program is free software; you can redistribute it and/or modify # it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/PyCheMPS2/DMRGSCFopt.pxd chemps2-1.8.4/PyCheMPS2/DMRGSCFopt.pxd --- chemps2-1.8.3/PyCheMPS2/DMRGSCFopt.pxd 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/PyCheMPS2/DMRGSCFopt.pxd 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ # # CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry -# Copyright (C) 2013-2016 Sebastian Wouters +# Copyright (C) 2013-2017 Sebastian Wouters # # This program is free software; you can redistribute it and/or modify # it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/PyCheMPS2/DMRGSCF.pxd chemps2-1.8.4/PyCheMPS2/DMRGSCF.pxd --- chemps2-1.8.3/PyCheMPS2/DMRGSCF.pxd 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/PyCheMPS2/DMRGSCF.pxd 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ # # CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry -# Copyright (C) 2013-2016 Sebastian Wouters +# Copyright (C) 2013-2017 Sebastian Wouters # # This program is free software; you can redistribute it and/or modify # it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/PyCheMPS2/DMRGsolver.pxd chemps2-1.8.4/PyCheMPS2/DMRGsolver.pxd --- chemps2-1.8.3/PyCheMPS2/DMRGsolver.pxd 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/PyCheMPS2/DMRGsolver.pxd 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ # # CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry -# Copyright (C) 2013-2016 Sebastian Wouters +# Copyright (C) 2013-2017 Sebastian Wouters # # This program is free software; you can redistribute it and/or modify # it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/PyCheMPS2/FullCI.pxd chemps2-1.8.4/PyCheMPS2/FullCI.pxd --- chemps2-1.8.3/PyCheMPS2/FullCI.pxd 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/PyCheMPS2/FullCI.pxd 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ # # CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry -# Copyright (C) 2013-2016 Sebastian Wouters +# Copyright (C) 2013-2017 Sebastian Wouters # # This program is free software; you can redistribute it and/or modify # it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/PyCheMPS2/Ham.pxd chemps2-1.8.4/PyCheMPS2/Ham.pxd --- chemps2-1.8.3/PyCheMPS2/Ham.pxd 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/PyCheMPS2/Ham.pxd 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ # # CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry -# Copyright (C) 2013-2016 Sebastian Wouters +# Copyright (C) 2013-2017 Sebastian Wouters # # This program is free software; you can redistribute it and/or modify # it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/PyCheMPS2/Init.pxd chemps2-1.8.4/PyCheMPS2/Init.pxd --- chemps2-1.8.3/PyCheMPS2/Init.pxd 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/PyCheMPS2/Init.pxd 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ # # CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry -# Copyright (C) 2013-2016 Sebastian Wouters +# Copyright (C) 2013-2017 Sebastian Wouters # # This program is free software; you can redistribute it and/or modify # it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/PyCheMPS2/Prob.pxd chemps2-1.8.4/PyCheMPS2/Prob.pxd --- chemps2-1.8.3/PyCheMPS2/Prob.pxd 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/PyCheMPS2/Prob.pxd 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ # # CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry -# Copyright (C) 2013-2016 Sebastian Wouters +# Copyright (C) 2013-2017 Sebastian Wouters # # This program is free software; you can redistribute it and/or modify # it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/PyCheMPS2/PyCheMPS2.pyx chemps2-1.8.4/PyCheMPS2/PyCheMPS2.pyx --- chemps2-1.8.3/PyCheMPS2/PyCheMPS2.pyx 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/PyCheMPS2/PyCheMPS2.pyx 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ # # CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry -# Copyright (C) 2013-2016 Sebastian Wouters +# Copyright (C) 2013-2017 Sebastian Wouters # # This program is free software; you can redistribute it and/or modify # it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/PyCheMPS2/setup.py chemps2-1.8.4/PyCheMPS2/setup.py --- chemps2-1.8.3/PyCheMPS2/setup.py 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/PyCheMPS2/setup.py 2017-05-23 20:04:58.000000000 +0000 @@ -1,7 +1,7 @@ #!/usr/bin/env # # CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry -# Copyright (C) 2013-2016 Sebastian Wouters +# Copyright (C) 2013-2017 Sebastian Wouters # # This program is free software; you can redistribute it and/or modify # it under the terms of the GNU General Public License as published by @@ -33,7 +33,7 @@ setup( name='CheMPS2', - version='1.8.3', + version='1.8.4', description='A spin-adapted implementation of DMRG for ab initio quantum chemistry', author='Sebastian Wouters', author_email='sebastianwouters@gmail.com', diff -Nru chemps2-1.8.3/PyCheMPS2/tests/test10.py chemps2-1.8.4/PyCheMPS2/tests/test10.py --- chemps2-1.8.3/PyCheMPS2/tests/test10.py 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/PyCheMPS2/tests/test10.py 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ # # CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry -# Copyright (C) 2013-2016 Sebastian Wouters +# Copyright (C) 2013-2017 Sebastian Wouters # # This program is free software; you can redistribute it and/or modify # it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/PyCheMPS2/tests/test11.py chemps2-1.8.4/PyCheMPS2/tests/test11.py --- chemps2-1.8.3/PyCheMPS2/tests/test11.py 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/PyCheMPS2/tests/test11.py 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ # # CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry -# Copyright (C) 2013-2016 Sebastian Wouters +# Copyright (C) 2013-2017 Sebastian Wouters # # This program is free software; you can redistribute it and/or modify # it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/PyCheMPS2/tests/test12.py chemps2-1.8.4/PyCheMPS2/tests/test12.py --- chemps2-1.8.3/PyCheMPS2/tests/test12.py 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/PyCheMPS2/tests/test12.py 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ # # CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry -# Copyright (C) 2013-2016 Sebastian Wouters +# Copyright (C) 2013-2017 Sebastian Wouters # # This program is free software; you can redistribute it and/or modify # it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/PyCheMPS2/tests/test13.py chemps2-1.8.4/PyCheMPS2/tests/test13.py --- chemps2-1.8.3/PyCheMPS2/tests/test13.py 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/PyCheMPS2/tests/test13.py 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ # # CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry -# Copyright (C) 2013-2016 Sebastian Wouters +# Copyright (C) 2013-2017 Sebastian Wouters # # This program is free software; you can redistribute it and/or modify # it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/PyCheMPS2/tests/test14.py chemps2-1.8.4/PyCheMPS2/tests/test14.py --- chemps2-1.8.3/PyCheMPS2/tests/test14.py 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/PyCheMPS2/tests/test14.py 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ # # CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry -# Copyright (C) 2013-2016 Sebastian Wouters +# Copyright (C) 2013-2017 Sebastian Wouters # # This program is free software; you can redistribute it and/or modify # it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/PyCheMPS2/tests/test1.py chemps2-1.8.4/PyCheMPS2/tests/test1.py --- chemps2-1.8.3/PyCheMPS2/tests/test1.py 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/PyCheMPS2/tests/test1.py 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ # # CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry -# Copyright (C) 2013-2016 Sebastian Wouters +# Copyright (C) 2013-2017 Sebastian Wouters # # This program is free software; you can redistribute it and/or modify # it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/PyCheMPS2/tests/test2.py chemps2-1.8.4/PyCheMPS2/tests/test2.py --- chemps2-1.8.3/PyCheMPS2/tests/test2.py 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/PyCheMPS2/tests/test2.py 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ # # CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry -# Copyright (C) 2013-2016 Sebastian Wouters +# Copyright (C) 2013-2017 Sebastian Wouters # # This program is free software; you can redistribute it and/or modify # it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/PyCheMPS2/tests/test3.py chemps2-1.8.4/PyCheMPS2/tests/test3.py --- chemps2-1.8.3/PyCheMPS2/tests/test3.py 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/PyCheMPS2/tests/test3.py 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ # # CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry -# Copyright (C) 2013-2016 Sebastian Wouters +# Copyright (C) 2013-2017 Sebastian Wouters # # This program is free software; you can redistribute it and/or modify # it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/PyCheMPS2/tests/test4.py chemps2-1.8.4/PyCheMPS2/tests/test4.py --- chemps2-1.8.3/PyCheMPS2/tests/test4.py 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/PyCheMPS2/tests/test4.py 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ # # CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry -# Copyright (C) 2013-2016 Sebastian Wouters +# Copyright (C) 2013-2017 Sebastian Wouters # # This program is free software; you can redistribute it and/or modify # it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/PyCheMPS2/tests/test5.py chemps2-1.8.4/PyCheMPS2/tests/test5.py --- chemps2-1.8.3/PyCheMPS2/tests/test5.py 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/PyCheMPS2/tests/test5.py 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ # # CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry -# Copyright (C) 2013-2016 Sebastian Wouters +# Copyright (C) 2013-2017 Sebastian Wouters # # This program is free software; you can redistribute it and/or modify # it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/PyCheMPS2/tests/test6.py chemps2-1.8.4/PyCheMPS2/tests/test6.py --- chemps2-1.8.3/PyCheMPS2/tests/test6.py 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/PyCheMPS2/tests/test6.py 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ # # CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry -# Copyright (C) 2013-2016 Sebastian Wouters +# Copyright (C) 2013-2017 Sebastian Wouters # # This program is free software; you can redistribute it and/or modify # it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/PyCheMPS2/tests/test7.py chemps2-1.8.4/PyCheMPS2/tests/test7.py --- chemps2-1.8.3/PyCheMPS2/tests/test7.py 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/PyCheMPS2/tests/test7.py 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ # # CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry -# Copyright (C) 2013-2016 Sebastian Wouters +# Copyright (C) 2013-2017 Sebastian Wouters # # This program is free software; you can redistribute it and/or modify # it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/PyCheMPS2/tests/test8.py chemps2-1.8.4/PyCheMPS2/tests/test8.py --- chemps2-1.8.3/PyCheMPS2/tests/test8.py 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/PyCheMPS2/tests/test8.py 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ # # CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry -# Copyright (C) 2013-2016 Sebastian Wouters +# Copyright (C) 2013-2017 Sebastian Wouters # # This program is free software; you can redistribute it and/or modify # it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/PyCheMPS2/tests/test9.py chemps2-1.8.4/PyCheMPS2/tests/test9.py --- chemps2-1.8.3/PyCheMPS2/tests/test9.py 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/PyCheMPS2/tests/test9.py 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ # # CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry -# Copyright (C) 2013-2016 Sebastian Wouters +# Copyright (C) 2013-2017 Sebastian Wouters # # This program is free software; you can redistribute it and/or modify # it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/PyCheMPS2/ThreeRDM.pxd chemps2-1.8.4/PyCheMPS2/ThreeRDM.pxd --- chemps2-1.8.3/PyCheMPS2/ThreeRDM.pxd 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/PyCheMPS2/ThreeRDM.pxd 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ # # CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry -# Copyright (C) 2013-2016 Sebastian Wouters +# Copyright (C) 2013-2017 Sebastian Wouters # # This program is free software; you can redistribute it and/or modify # it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/PyCheMPS2/TwoRDM.pxd chemps2-1.8.4/PyCheMPS2/TwoRDM.pxd --- chemps2-1.8.3/PyCheMPS2/TwoRDM.pxd 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/PyCheMPS2/TwoRDM.pxd 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ # # CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry -# Copyright (C) 2013-2016 Sebastian Wouters +# Copyright (C) 2013-2017 Sebastian Wouters # # This program is free software; you can redistribute it and/or modify # it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/README.md chemps2-1.8.4/README.md --- chemps2-1.8.3/README.md 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/README.md 2017-05-23 20:04:58.000000000 +0000 @@ -5,7 +5,7 @@ CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry ============================================================================== -Copyright (C) 2013-2016 Sebastian Wouters +Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/sphinx/caspt2.rst chemps2-1.8.4/sphinx/caspt2.rst --- chemps2-1.8.3/sphinx/caspt2.rst 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/sphinx/caspt2.rst 2017-05-23 20:04:58.000000000 +0000 @@ -1,5 +1,5 @@ .. CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/sphinx/conf.py.in chemps2-1.8.4/sphinx/conf.py.in --- chemps2-1.8.3/sphinx/conf.py.in 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/sphinx/conf.py.in 2017-05-23 20:04:58.000000000 +0000 @@ -52,7 +52,7 @@ # General information about the project. project = u'CheMPS2' -copyright = u'2013-2016, ${CheMPS2_AUTHORS}' +copyright = u'2013-2017, ${CheMPS2_AUTHORS}' author = u'${CheMPS2_AUTHORS}' # The version info for the project you're documenting, acts as replacement for diff -Nru chemps2-1.8.3/sphinx/dmrgscfcalcs.rst chemps2-1.8.4/sphinx/dmrgscfcalcs.rst --- chemps2-1.8.3/sphinx/dmrgscfcalcs.rst 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/sphinx/dmrgscfcalcs.rst 2017-05-23 20:04:58.000000000 +0000 @@ -1,5 +1,5 @@ .. CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/sphinx/dmrgscf.rst chemps2-1.8.4/sphinx/dmrgscf.rst --- chemps2-1.8.3/sphinx/dmrgscf.rst 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/sphinx/dmrgscf.rst 2017-05-23 20:04:58.000000000 +0000 @@ -1,5 +1,5 @@ .. CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/sphinx/handson.rst chemps2-1.8.4/sphinx/handson.rst --- chemps2-1.8.3/sphinx/handson.rst 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/sphinx/handson.rst 2017-05-23 20:04:58.000000000 +0000 @@ -1,5 +1,5 @@ .. CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/sphinx/index.rst chemps2-1.8.4/sphinx/index.rst --- chemps2-1.8.3/sphinx/index.rst 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/sphinx/index.rst 2017-05-23 20:04:58.000000000 +0000 @@ -1,5 +1,5 @@ .. CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/sphinx/inoutput.rst chemps2-1.8.4/sphinx/inoutput.rst --- chemps2-1.8.3/sphinx/inoutput.rst 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/sphinx/inoutput.rst 2017-05-23 20:04:58.000000000 +0000 @@ -1,5 +1,5 @@ .. CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/sphinx/interfaces.rst chemps2-1.8.4/sphinx/interfaces.rst --- chemps2-1.8.3/sphinx/interfaces.rst 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/sphinx/interfaces.rst 2017-05-23 20:04:58.000000000 +0000 @@ -1,5 +1,5 @@ .. CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by @@ -32,7 +32,8 @@ psi4 ``dmrg`` plugin -------------------- -DMRG-CI, DMRG-SCF, and DMRG-CASPT2 calculations can be performed directly with `psi4 `_. The plugin has been tested on `psi4-0.5 `_ (released February 17, 2016). +DMRG-CI, DMRG-SCF, and DMRG-CASPT2 calculations can be performed directly with `psi4 `_. The plugin has been tested on late March 2017 psi4 pre-1.1. +.. comment `tag `_ (released February 17, 2016). Note that as of late June 2016, DMRG keywords in `psi4 `_ have been realigned to those of the chemps2 executable. A `translation table `_ is available. @@ -41,23 +42,22 @@ .. code-block:: bash $ cd /mypsi4plugins - $ psi4 --new-plugin dmrg + $ psi4 --plugin-name dmrg $ cd dmrg -Now, replace the file ``dmrg.cc`` with ``/sourcefolder/chemps2/integrals/psi4plugins/dmrg.cc``. To compile the plugin, the Makefile should be adjusted. Change the line +Now, replace the file ``plugin.cc`` with ``/sourcefolder/chemps2/integrals/psi4plugins/dmrg.cc`` (file can be named ``plugin.cc`` or ``dmrg.cc``, but if the latter, change ``CMakeLists.txt`` to match). To compile the plugin, the CMakeLists.txt should be adjusted. Change the line .. code-block:: bash - $(CXX) $(LDFLAGS) -o $@ $^ $(CXXDEFS) + find_package(psi4 1.0 REQUIRED) to .. code-block:: bash - $(CXX) $(LDFLAGS) -o $@ $^ $(CXXDEFS) -lchemps2 + find_package(psi4 1.0 REQUIRED COMPONENTS chemps2) -Remember to add the library and include paths to the Makefile as well, if ``libchemps2`` is not installed in a standard location. For debian/sid, the HDF5 headers are located in the folder ``/usr/include/hdf5/serial``. It might be necessary to add it to the ``INCLUDES`` variable in the Makefile. -To compile the plugin, run: +Now call ``psi4 --plugin-compile`` and execute the result. Additional variables can be passed to the ``cmake`` command (including `-DCheMPS2_DIR`), but none should be necessary. Avoid building against a Psi4 with PCMSolver enabled, as this will cause trouble with capturing stdout. To compile the plugin, run: .. code-block:: bash @@ -84,7 +84,7 @@ $ cd /mypsi4plugins/dmrg $ psi4 O2.dmrgscf.in O2.dmrgscf.out - + An example input file to perform a DMRG-CASPT2 calculation with the ``dmrg`` plugin: .. literalinclude:: N2.caspt2.in diff -Nru chemps2-1.8.3/sphinx/matrixelements.rst chemps2-1.8.4/sphinx/matrixelements.rst --- chemps2-1.8.3/sphinx/matrixelements.rst 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/sphinx/matrixelements.rst 2017-05-23 20:04:58.000000000 +0000 @@ -1,5 +1,5 @@ .. CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/sphinx/method.rst chemps2-1.8.4/sphinx/method.rst --- chemps2-1.8.3/sphinx/method.rst 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/sphinx/method.rst 2017-05-23 20:04:58.000000000 +0000 @@ -1,5 +1,5 @@ .. CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/sphinx/publications.rst chemps2-1.8.4/sphinx/publications.rst --- chemps2-1.8.3/sphinx/publications.rst 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/sphinx/publications.rst 2017-05-23 20:04:58.000000000 +0000 @@ -1,5 +1,5 @@ .. CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/sphinx/resources.rst chemps2-1.8.4/sphinx/resources.rst --- chemps2-1.8.3/sphinx/resources.rst 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/sphinx/resources.rst 2017-05-23 20:04:58.000000000 +0000 @@ -1,5 +1,5 @@ .. CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/sphinx/sourcecode.rst chemps2-1.8.4/sphinx/sourcecode.rst --- chemps2-1.8.3/sphinx/sourcecode.rst 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/sphinx/sourcecode.rst 2017-05-23 20:04:58.000000000 +0000 @@ -1,5 +1,5 @@ .. CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/sphinx/symmetry.rst chemps2-1.8.4/sphinx/symmetry.rst --- chemps2-1.8.3/sphinx/symmetry.rst 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/sphinx/symmetry.rst 2017-05-23 20:04:58.000000000 +0000 @@ -1,5 +1,5 @@ .. CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/tests/CMakeLists.txt chemps2-1.8.4/tests/CMakeLists.txt --- chemps2-1.8.3/tests/CMakeLists.txt 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/tests/CMakeLists.txt 2017-05-23 20:04:58.000000000 +0000 @@ -1,7 +1,3 @@ -include_directories (${CheMPS2_SOURCE_DIR}/CheMPS2/include/chemps2/ ${HDF5_INCLUDE_DIRS}) - -link_directories (${CMAKE_BINARY_DIR}/CheMPS2) - file (MAKE_DIRECTORY ${CMAKE_BINARY_DIR}/tests/tests) set (TESTLIST "test1" "test2" "test3" "test4" "test5" "test6" "test7" "test8" "test9" "test10" "test11" "test12" "test13" "test14") diff -Nru chemps2-1.8.3/tests/test10.cpp.in chemps2-1.8.4/tests/test10.cpp.in --- chemps2-1.8.3/tests/test10.cpp.in 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/tests/test10.cpp.in 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/tests/test11.cpp.in chemps2-1.8.4/tests/test11.cpp.in --- chemps2-1.8.3/tests/test11.cpp.in 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/tests/test11.cpp.in 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/tests/test12.cpp.in chemps2-1.8.4/tests/test12.cpp.in --- chemps2-1.8.3/tests/test12.cpp.in 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/tests/test12.cpp.in 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/tests/test13.cpp.in chemps2-1.8.4/tests/test13.cpp.in --- chemps2-1.8.3/tests/test13.cpp.in 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/tests/test13.cpp.in 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/tests/test14.cpp.in chemps2-1.8.4/tests/test14.cpp.in --- chemps2-1.8.3/tests/test14.cpp.in 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/tests/test14.cpp.in 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/tests/test1.cpp.in chemps2-1.8.4/tests/test1.cpp.in --- chemps2-1.8.3/tests/test1.cpp.in 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/tests/test1.cpp.in 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/tests/test2.cpp.in chemps2-1.8.4/tests/test2.cpp.in --- chemps2-1.8.3/tests/test2.cpp.in 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/tests/test2.cpp.in 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/tests/test3.cpp.in chemps2-1.8.4/tests/test3.cpp.in --- chemps2-1.8.3/tests/test3.cpp.in 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/tests/test3.cpp.in 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/tests/test4.cpp.in chemps2-1.8.4/tests/test4.cpp.in --- chemps2-1.8.3/tests/test4.cpp.in 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/tests/test4.cpp.in 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/tests/test5.cpp.in chemps2-1.8.4/tests/test5.cpp.in --- chemps2-1.8.3/tests/test5.cpp.in 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/tests/test5.cpp.in 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/tests/test6.cpp.in chemps2-1.8.4/tests/test6.cpp.in --- chemps2-1.8.3/tests/test6.cpp.in 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/tests/test6.cpp.in 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/tests/test7.cpp.in chemps2-1.8.4/tests/test7.cpp.in --- chemps2-1.8.3/tests/test7.cpp.in 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/tests/test7.cpp.in 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/tests/test8.cpp.in chemps2-1.8.4/tests/test8.cpp.in --- chemps2-1.8.3/tests/test8.cpp.in 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/tests/test8.cpp.in 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by diff -Nru chemps2-1.8.3/tests/test9.cpp.in chemps2-1.8.4/tests/test9.cpp.in --- chemps2-1.8.3/tests/test9.cpp.in 2016-11-15 18:51:19.000000000 +0000 +++ chemps2-1.8.4/tests/test9.cpp.in 2017-05-23 20:04:58.000000000 +0000 @@ -1,6 +1,6 @@ /* CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry - Copyright (C) 2013-2016 Sebastian Wouters + Copyright (C) 2013-2017 Sebastian Wouters This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by