From 8bf723dcfcb7a48b815ae03c689f81bec3a0684f Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Tue, 2 Jun 2015 18:17:59 +0200 Subject: [PATCH] Mega cleaning. --- .gitignore | 12 +- .travis.yml | 6 +- Compile.md | 13 + ocaml/.gitignore | 51 + scripts/compilation/.gitignore | 1 + scripts/compilation/create_ninja_build.py | 124 +- scripts/module/build_modules.sh | 2 +- scripts/module/create_gitignore.sh | 37 +- scripts/module/module_handler.py | 36 +- scripts/module/update_README.py | 2 +- setup_environment.sh | 1 + src/AOs/.gitignore | 13 + src/AOs/tree_dependancy.png | Bin 14703 -> 0 bytes src/ASSUMPTIONS.rst | 0 src/Bitmask/.gitignore | 13 + src/Bitmask/tree_dependancy.png | Bin 30815 -> 0 bytes src/CAS_SD/.gitignore | 32 + src/CAS_SD/README.rst | 2 +- src/CAS_SD/tree_dependancy.png | Bin 109516 -> 0 bytes src/CAS_SD/tree_dependency.png | Bin 0 -> 106604 bytes src/CID/.gitignore | 30 + src/CID/tree_dependancy.png | Bin 93656 -> 0 bytes src/CID_SC2_selected/.gitignore | 35 + src/CID_SC2_selected/README.rst | 2 +- src/CID_SC2_selected/tree_dependancy.png | Bin 118875 -> 0 bytes src/CID_SC2_selected/tree_dependency.png | Bin 0 -> 117416 bytes src/CID_selected/.gitignore | 33 + src/CID_selected/tree_dependancy.png | Bin 112413 -> 0 bytes src/CIS/.gitignore | 30 + src/CIS/README.rst | 2 +- src/CIS/tree_dependancy.png | Bin 93692 -> 0 bytes src/CIS/tree_dependency.png | Bin 0 -> 93309 bytes src/CISD/.gitignore | 30 + src/CISD/tree_dependancy.png | Bin 93967 -> 0 bytes src/CISD_SC2_selected/.gitignore | 33 + src/CISD_SC2_selected/README.rst | 2 +- src/CISD_SC2_selected/tree_dependancy.png | Bin 120000 -> 0 bytes src/CISD_SC2_selected/tree_dependency.png | Bin 0 -> 118534 bytes src/CISD_selected/.gitignore | 32 + src/CISD_selected/tree_dependancy.png | Bin 113293 -> 0 bytes src/DDCI_selected/.gitignore | 31 + src/DDCI_selected/README.rst | 2 +- src/DDCI_selected/tree_dependancy.png | Bin 110249 -> 0 bytes src/DDCI_selected/tree_dependency.png | Bin 0 -> 107402 bytes src/DensityMatrix/.gitignore | 13 + src/Determinants/.gitignore | 32 + src/Determinants/tree_dependancy.png | Bin 62672 -> 0 bytes src/Electrons/.gitignore | 13 + src/Electrons/tree_dependancy.png | Bin 7835 -> 0 bytes src/Ezfio_files/.gitignore | 13 + src/Ezfio_files/tree_dependancy.png | Bin 3686 -> 0 bytes src/FCIdump/.gitignore | 25 + src/FCIdump/README.rst | 2 +- src/FCIdump/tree_dependancy.png | Bin 67520 -> 0 bytes src/FCIdump/tree_dependency.png | Bin 0 -> 66018 bytes src/Full_CI/.gitignore | 34 + src/Full_CI/README.rst | 2 +- src/Full_CI/tree_dependancy.png | Bin 108173 -> 0 bytes src/Full_CI/tree_dependency.png | Bin 0 -> 107038 bytes src/Generators_CAS/.gitignore | 13 + src/Generators_CAS/tree_dependancy.png | Bin 68803 -> 0 bytes src/Generators_full/.gitignore | 13 + src/Generators_full/tree_dependancy.png | Bin 79946 -> 0 bytes src/Generators_restart/.gitignore | 13 + src/Hartree_Fock/.gitignore | 26 + src/Hartree_Fock/tree_dependancy.png | Bin 65158 -> 0 bytes src/Integrals_Bielec/.gitignore | 13 + src/Integrals_Bielec/tree_dependancy.png | Bin 46743 -> 0 bytes src/Integrals_Monoelec/.gitignore | 22 + src/Integrals_Monoelec/tree_dependancy.png | Bin 39395 -> 0 bytes src/MOGuess/.gitignore | 22 + src/MOGuess/tree_dependancy.png | Bin 44427 -> 0 bytes src/MOs/.gitignore | 13 + src/MOs/tree_dependancy.png | Bin 26392 -> 0 bytes src/MP2/.gitignore | 31 + src/MP2/README.rst | 2 +- src/MP2/tree_dependancy.png | Bin 109695 -> 0 bytes src/MP2/tree_dependency.png | Bin 0 -> 109081 bytes src/MRCC/.gitignore | 31 + src/MRCC/README.rst | 2 +- src/MRCC/tree_dependancy.png | Bin 108222 -> 0 bytes src/MRCC/tree_dependency.png | Bin 0 -> 107091 bytes src/Makefile | 36 - src/Makefile.common | 1 - src/Makefile.config.example | 32 - src/Makefile.config.gfortran | 26 - src/Molden/.gitignore | 20 + src/Molden/README.rst | 2 +- ...ree_dependancy.png => tree_dependency.png} | Bin src/Nuclei/.gitignore | 13 + src/Nuclei/tree_dependancy.png | Bin 7318 -> 0 bytes src/Perturbation/.gitignore | 13 + src/Properties/.gitignore | 13 + src/Pseudo/.gitignore | 13 + src/Pseudo/tree_dependancy.png | Bin 7428 -> 0 bytes src/Selectors_full/.gitignore | 13 + src/Selectors_full/tree_dependancy.png | Bin 79673 -> 0 bytes src/Selectors_no_sorted/.gitignore | 13 + src/SingleRefMethod/.gitignore | 13 + src/Utils/.gitignore | 13 + src/Utils/tree_dependancy.png | Bin 2555 -> 0 bytes tests/Ethylen_input_gamess.zip | Bin 73641 -> 0 bytes tests/ethylen.CAS1212.gms.out | 2162 ----------------- 103 files changed, 971 insertions(+), 2354 deletions(-) create mode 100644 Compile.md create mode 100644 ocaml/.gitignore create mode 100644 scripts/compilation/.gitignore create mode 100644 src/AOs/.gitignore delete mode 100644 src/AOs/tree_dependancy.png delete mode 100644 src/ASSUMPTIONS.rst create mode 100644 src/Bitmask/.gitignore delete mode 100644 src/Bitmask/tree_dependancy.png create mode 100644 src/CAS_SD/.gitignore delete mode 100644 src/CAS_SD/tree_dependancy.png create mode 100644 src/CAS_SD/tree_dependency.png create mode 100644 src/CID/.gitignore delete mode 100644 src/CID/tree_dependancy.png create mode 100644 src/CID_SC2_selected/.gitignore delete mode 100644 src/CID_SC2_selected/tree_dependancy.png create mode 100644 src/CID_SC2_selected/tree_dependency.png create mode 100644 src/CID_selected/.gitignore delete mode 100644 src/CID_selected/tree_dependancy.png create mode 100644 src/CIS/.gitignore delete mode 100644 src/CIS/tree_dependancy.png create mode 100644 src/CIS/tree_dependency.png create mode 100644 src/CISD/.gitignore delete mode 100644 src/CISD/tree_dependancy.png create mode 100644 src/CISD_SC2_selected/.gitignore delete mode 100644 src/CISD_SC2_selected/tree_dependancy.png create mode 100644 src/CISD_SC2_selected/tree_dependency.png create mode 100644 src/CISD_selected/.gitignore delete mode 100644 src/CISD_selected/tree_dependancy.png create mode 100644 src/DDCI_selected/.gitignore delete mode 100644 src/DDCI_selected/tree_dependancy.png create mode 100644 src/DDCI_selected/tree_dependency.png create mode 100644 src/DensityMatrix/.gitignore create mode 100644 src/Determinants/.gitignore delete mode 100644 src/Determinants/tree_dependancy.png create mode 100644 src/Electrons/.gitignore delete mode 100644 src/Electrons/tree_dependancy.png create mode 100644 src/Ezfio_files/.gitignore delete mode 100644 src/Ezfio_files/tree_dependancy.png create mode 100644 src/FCIdump/.gitignore delete mode 100644 src/FCIdump/tree_dependancy.png create mode 100644 src/FCIdump/tree_dependency.png create mode 100644 src/Full_CI/.gitignore delete mode 100644 src/Full_CI/tree_dependancy.png create mode 100644 src/Full_CI/tree_dependency.png create mode 100644 src/Generators_CAS/.gitignore delete mode 100644 src/Generators_CAS/tree_dependancy.png create mode 100644 src/Generators_full/.gitignore delete mode 100644 src/Generators_full/tree_dependancy.png create mode 100644 src/Generators_restart/.gitignore create mode 100644 src/Hartree_Fock/.gitignore delete mode 100644 src/Hartree_Fock/tree_dependancy.png create mode 100644 src/Integrals_Bielec/.gitignore delete mode 100644 src/Integrals_Bielec/tree_dependancy.png create mode 100644 src/Integrals_Monoelec/.gitignore delete mode 100644 src/Integrals_Monoelec/tree_dependancy.png create mode 100644 src/MOGuess/.gitignore delete mode 100644 src/MOGuess/tree_dependancy.png create mode 100644 src/MOs/.gitignore delete mode 100644 src/MOs/tree_dependancy.png create mode 100644 src/MP2/.gitignore delete mode 100644 src/MP2/tree_dependancy.png create mode 100644 src/MP2/tree_dependency.png create mode 100644 src/MRCC/.gitignore delete mode 100644 src/MRCC/tree_dependancy.png create mode 100644 src/MRCC/tree_dependency.png delete mode 100644 src/Makefile delete mode 100644 src/Makefile.common delete mode 100644 src/Makefile.config.example delete mode 100644 src/Makefile.config.gfortran create mode 100644 src/Molden/.gitignore rename src/Molden/{tree_dependancy.png => tree_dependency.png} (100%) create mode 100644 src/Nuclei/.gitignore delete mode 100644 src/Nuclei/tree_dependancy.png create mode 100644 src/Perturbation/.gitignore create mode 100644 src/Properties/.gitignore create mode 100644 src/Pseudo/.gitignore delete mode 100644 src/Pseudo/tree_dependancy.png create mode 100644 src/Selectors_full/.gitignore delete mode 100644 src/Selectors_full/tree_dependancy.png create mode 100644 src/Selectors_no_sorted/.gitignore create mode 100644 src/SingleRefMethod/.gitignore create mode 100644 src/Utils/.gitignore delete mode 100644 src/Utils/tree_dependancy.png delete mode 100644 tests/Ethylen_input_gamess.zip delete mode 100644 tests/ethylen.CAS1212.gms.out diff --git a/.gitignore b/.gitignore index 2a924323..bc1d7d13 100644 --- a/.gitignore +++ b/.gitignore @@ -1,11 +1,15 @@ quantum_package.rc -EZFIO -irpf90 -EMSL_Basis +EZFIO/ +irpf90/ +EMSL_Basis/ +ninja/ bin/ *.log quantum_package_static.tar.gz resultsFile opam_installer.sh *.mod -*.p \ No newline at end of file +*.p +build.ninja +.ninja_log +.ninja_deps \ No newline at end of file diff --git a/.travis.yml b/.travis.yml index 7c550686..5f39d46b 100644 --- a/.travis.yml +++ b/.travis.yml @@ -12,9 +12,7 @@ before_script: script: - ./setup_environment.sh --robot - source ./quantum_package.rc - - cp ./src/Makefile.config.gfortran ./src/Makefile.config - - ./scripts/compilation/create_ninja_build.py ./config/gfortran_example.cfg > build.ninja - - ./ninja/ninja -v - - ei_handler.py ocaml_global + - ./scripts/compilation/create_ninja_build.py --production ./config/gfortran_example.cfg + - ./ninja/ninja - cd ocaml ; make ; cd - - ./tests/unit_test/unit_test.py diff --git a/Compile.md b/Compile.md new file mode 100644 index 00000000..148e4430 --- /dev/null +++ b/Compile.md @@ -0,0 +1,13 @@ +``$QPACKAGE_ROOT/config`` contains ``ifort.cfg`` and ``gfortran.cfg`` files which +have the compiler flags that will be used to compile the code. You can edit these +files to modify the compiling options (This configuration file is parsed by +``read_compilation_cfg.py``). + +To create the Ninja file :: + + create_ninja_build.py --production $QPACKAGE_ROOT/config/ifort.cfg + + +To compile, run :: + + $QPACKAGE_ROOT/ninja/ninja diff --git a/ocaml/.gitignore b/ocaml/.gitignore new file mode 100644 index 00000000..3770af1a --- /dev/null +++ b/ocaml/.gitignore @@ -0,0 +1,51 @@ +cd .gitignore +ezfio.ml +Qptypes.ml +qptypes_generator.byte +_build +qp_basis_clean.native +qp_create_ezfio_from_xyz.native +qp_edit.native +qp_print.native +qp_run.native +qp_set_ddci.native +qp_set_mo_class.native +test_atom.byte +test_basis.byte +test_bitlist.byte +test_determinants.byte +test_elements.byte +test_excitation.byte +test_gto.byte +test_mo_label.byte +test_molecule.byte +test_point3d.byte +test_atom +test_basis +test_bitlist +test_determinants +test_elements +test_excitation +test_gto +test_mo_label +test_molecule +test_point3d +qp_basis_clean +qp_create_ezfio_from_xyz +qp_edit +qp_print +qp_run +qp_set_ddci +qp_set_mo_class +qp_edit.ml +Input_pseudo.ml +Input_integrals_bielec.ml +Input_hartree_fock.ml +Input_perturbation.ml +Input_determinants.ml +Input_properties.ml +Input_cas_sd.ml +Input_cisd_sc2_selected.ml +Input_full_ci.ml +Input_mrcc.ml +Input_auto_generated.ml diff --git a/scripts/compilation/.gitignore b/scripts/compilation/.gitignore new file mode 100644 index 00000000..7e99e367 --- /dev/null +++ b/scripts/compilation/.gitignore @@ -0,0 +1 @@ +*.pyc \ No newline at end of file diff --git a/scripts/compilation/create_ninja_build.py b/scripts/compilation/create_ninja_build.py index 93db005a..27618b5a 100755 --- a/scripts/compilation/create_ninja_build.py +++ b/scripts/compilation/create_ninja_build.py @@ -11,7 +11,7 @@ from os.path import join from collections import namedtuple try: - from module_handler import file_dependancy + from module_handler import file_dependency from module_handler import get_dict_module_boss, get_dict_genealogy_desc from read_compilation_cfg import get_compilation_option from docopt import docopt @@ -309,7 +309,7 @@ def get_l_irp_for_module(path_module_abs): return dump -def get_irp_dependancy(d_info_module): +def get_irp_dependency(d_info_module): """ For a module return all the irp.f90 file who depend """ @@ -345,7 +345,7 @@ def ninja_irpf90_make_rule(): " command = {0}".format(" ; ".join(l_cmd)), " pool = irp_pool", " generator = 1", - " description = Create the irp tree for $module" + " description = Create the IRP_Tree for $module" ""] return l_string @@ -355,7 +355,7 @@ def ninja_irpf90_make_build(path_module, l_needed_molule, d_irp): """ - Creatre the dependancy for a irpf90.make + Creatre the dependency for a irpf90.make We need all the symklink and all the irp.f """ # ~#~#~#~#~#~ # @@ -381,7 +381,7 @@ def ninja_irpf90_make_build(path_module, # N i n j a _ b u i l d # # ~#~#~#~#~#~#~#~#~#~#~ # - l_src, l_obj = file_dependancy(path_module.rel) + l_src, l_obj = file_dependency(path_module.rel) l_include_dir = ["-I {0}".format(m.rel) for m in l_needed_molule] l_string = ["build {0}: build_irpf90.ninja {1}".format(str_creation, str_depend), @@ -411,7 +411,7 @@ def ninja_readme_build(path_module): """ Rule for creation the readme """ - path_irp_man = join(path_module.abs, "IRPF90_man") + path_irp_man = join(path_module.abs, "irpf90.make") path_readme = join(path_module.abs, "README.rst") l_string = ["build {0}: build_readme {1}".format(path_readme, @@ -429,7 +429,7 @@ def ninja_readme_build(path_module): # / def get_program(path_module): """ - Return the list of binary (Path= namedtuple('Path', ['abs', 'rel']) for a module + Return the list of binaries (Path= namedtuple('Path', ['abs', 'rel']) for a module """ import subprocess @@ -449,10 +449,10 @@ def get_program(path_module): return [] -def get_dict_binary(mode="development"): +def get_dict_binaries(mode="development"): """ - Return a dict [module] = list_binary - If a the production mode is enable only header module will produce binary + Return a dict [module] = list_binaries + If a the production mode is enable only header module will produce binaries Example : The module Full_CI can produce the binary SCF so you dont need to use at all the module Hartree-Fock @@ -460,63 +460,93 @@ def get_dict_binary(mode="development"): from collections import defaultdict - d_binary = defaultdict(list) + d_binaries = defaultdict(list) - # Create d_binary - # Ake module => binary generated + # Create d_binaries + # Ake module => binaries generated for module in d_genealogy_path.keys(): - l_binary = get_program(module) + l_binaries = get_program(module) - if l_binary: - d_binary[module] += l_binary + if l_binaries: + d_binaries[module] += l_binaries if mode == "production": dict_boss = get_dict_module_boss() dict_boss_path = dict_module_genelogy_path(dict_boss) - d_binary_condensed = defaultdict(list) - for module in d_binary: - d_binary_condensed[dict_boss_path[module]] += d_binary[module] + d_binaries_condensed = defaultdict(list) + for module in d_binaries: + d_binaries_condensed[dict_boss_path[module]] += d_binaries[module] - d_binary = d_binary_condensed + d_binaries = d_binaries_condensed - return d_binary + return d_binaries -def ninja_binary_rule(): +def ninja_binaries_rule(): """ - Rule for creating the binary + Rule for creating the binaries """ - l_cmd = ["cd $module/IRPF90_temp", "ninja -j 1 "] + l_cmd = ["cd $module/IRPF90_temp", "ninja"] - l_string = ["rule build_binary", + l_string = ["rule build_binaries", " command = {0}".format(" ; ".join(l_cmd)), - " description = Create all the binary from $module" + " description = Create all the binaries from $module" ""] return l_string -def ninja_binary_build(path_module, l_children, d_binary): +def ninja_binaries_build(path_module, l_children, d_binaries): """ - The binary need the EZFIO_LIB, and the irpf90.make (aka build.ninja) + The binaries need the EZFIO_LIB, and the irpf90.make (aka build.ninja) """ ninja_module_path = join(path_module.abs, "IRPF90_temp", "build.ninja") - l_abs_bin = [binary.abs for binary in d_binary[path_module]] - l_rel_bin = [binary.rel for binary in d_binary[path_module]] + l_abs_bin = [binary.abs for binary in d_binaries[path_module]] - l_string = ["build {0}: build_binary {1} {2}".format(" ".join(l_abs_bin), - EZFIO_LIB, - ninja_module_path), + l_string = ["build {0}: build_binaries {1} {2}".format(" ".join(l_abs_bin), + EZFIO_LIB, + ninja_module_path), " module = {0}".format(path_module.abs), ""] return l_string +# ___ +# | ._ _ _ _| _ ._ _ ._ _| _ ._ _ o _ _ +# | | (/_ (/_ (_| (/_ |_) (/_ | | (_| (/_ | | (_ | (/_ _> +# | +def ninja_dot_tree_rule(): + """ + Rule for creating the binaries + """ + l_cmd = ["cd $module", "module_handler.py create_png"] + + l_string = ["rule build_dot_tree", + " command = {0}".format(" ; ".join(l_cmd)), + " description = Generate Dot Dependancies Tree of $module" + ""] + + return l_string + + +def ninja_dot_tree_build(path_module): + + l_string = ["build {0}: build_dot_tree".format(join(path_module.abs, "tree_dependency.png")), + " module = {0}".format(path_module.abs), + ""] + + return l_string + + +# +# |\/| _. o ._ +# | | (_| | | | +# if __name__ == "__main__": arguments = docopt(__doc__) @@ -527,7 +557,6 @@ if __name__ == "__main__": # |_ | | \/ \/ (_| | | (_| |_) | (/_ _> # - pwd_config_file = sys.argv[1] l_string = ninja_create_env_variable(pwd_config_file) # _ @@ -541,11 +570,13 @@ if __name__ == "__main__": l_string += ninja_irpf90_make_rule() l_string += ninja_readme_rule() - l_string += ninja_binary_rule() + l_string += ninja_binaries_rule() l_string += ninja_ezfio_config_rule() l_string += ninja_ezfio_rule() + l_string += ninja_dot_tree_rule() + # _ # |_) o | _| _ _ ._ _ ._ _. | # |_) |_| | | (_| (_| (/_ | | (/_ | (_| | @@ -570,20 +601,20 @@ if __name__ == "__main__": d_genealogy = get_dict_genealogy_desc() d_genealogy_path = dict_module_genelogy_path(d_genealogy) - d_irp = get_irp_dependancy(d_genealogy_path) + d_irp = get_irp_dependency(d_genealogy_path) - d_binary_production = get_dict_binary("production") - d_binary_development = get_dict_binary("development") + d_binaries_production = get_dict_binaries("production") + d_binaries_development = get_dict_binaries("development") # ~#~#~#~#~#~#~#~#~#~#~#~#~ # # M o d u l e _ t o _ i r p # # ~#~#~#~#~#~#~#~#~#~#~#~#~ # if arguments["--production"]: - l_module_to_irp = d_binary_production.keys() + l_module_to_irp = d_binaries_production.keys() elif arguments["--development"]: - l_module_to_irp = d_binary_development.keys() + l_module_to_irp = d_binaries_development.keys() for module_to_compile in l_module_to_irp: @@ -600,13 +631,18 @@ if __name__ == "__main__": # ~#~#~#~#~#~#~#~ # l_string += ninja_irpf90_make_build(module_to_compile, l_children, d_irp) + # ~#~#~#~#~#~#~#~ # + # d o t _ t r e e # + # ~#~#~#~#~#~#~#~ # + l_string += ninja_dot_tree_build(module_to_compile) + # ~#~#~#~#~#~#~ # # b i n a r y # # ~#~#~#~#~#~#~ # + for module_to_compile in d_binaries_production.keys(): - for module_to_compile in d_binary_production.keys(): - - l_string += ninja_binary_build(module_to_compile, l_children, d_binary_production) + l_string += ninja_binaries_build(module_to_compile, l_children, d_binaries_production) l_string += ninja_readme_build(module_to_compile) - print "\n".join(l_string) + with open(join(QPACKAGE_ROOT, "build.ninja"), "w+") as f: + f.write("\n".join(l_string)) diff --git a/scripts/module/build_modules.sh b/scripts/module/build_modules.sh index 86909f7e..049fb2aa 100755 --- a/scripts/module/build_modules.sh +++ b/scripts/module/build_modules.sh @@ -2,7 +2,7 @@ # # This script should run from the directory $QPACKAGE_ROOT/src -# Check is we are in `QPROOT_SRC` and all the dependancy are corect +# Check is we are in `QPACKAGE_ROOT_SRC` and all the dependency are correct ${QPACKAGE_ROOT}/scripts/module/check_src.sh NPROC=$(cat /proc/cpuinfo | grep MHz | wc -l) diff --git a/scripts/module/create_gitignore.sh b/scripts/module/create_gitignore.sh index b42cb24b..a56a54b0 100755 --- a/scripts/module/create_gitignore.sh +++ b/scripts/module/create_gitignore.sh @@ -13,9 +13,10 @@ then fi source ${QPACKAGE_ROOT}/scripts/qp_include.sh -check_current_dir_is_module -cat << EOF > .gitignore +function do_gitingore() +{ + cat << EOF > .gitignore # # Do not modify this file. Add your ignored files to the gitignore # (without the dot at the beginning) file. @@ -26,13 +27,35 @@ irpf90.make tags Makefile.depend irpf90_entities -.gitignore +build.ninja +.ninja_log +.ninja_deps EOF + + if [[ -f gitignore ]] + then + cat gitignore >> .gitignore + fi + + find . -type l | sed "s@./@@" >> .gitignore + find . -type f -executable -print | sed "s@./@@" >> .gitignore +} -if [[ -f gitignore ]] + +if [[ -z $1 ]] then - cat gitignore >> .gitignore + check_current_dir_is_module + do_gitingore +else + check_current_dir_is_src + for i in $@ + do + if [[ -d $i ]] + then + cd $i + do_gitingore + cd $OLDPWD + fi + done fi -find . -type l | sed "s@./@@" >> .gitignore -find . -type f -executable -print | sed "s@./@@" >> .gitignore \ No newline at end of file diff --git a/scripts/module/module_handler.py b/scripts/module/module_handler.py index fc38a6e5..8a5c9375 100755 --- a/scripts/module/module_handler.py +++ b/scripts/module/module_handler.py @@ -27,8 +27,8 @@ import os.path from cache import cache from collections import namedtuple -Dependancy = namedtuple('Dependancy', ['src', 'obj']) -Module_info = namedtuple('Module_info', ['l_children', 'l_dependancy']) +Dependency = namedtuple('Dependency', ['src', 'obj']) +Module_info = namedtuple('Module_info', ['l_children', 'l_dependency']) def get_list_from_makefile(data, sep): @@ -64,7 +64,7 @@ def get_dict_genealogy(): try: with open(os.path.join(dir_, o, "Makefile"), "r") as f: data = f.readlines() - l_depend = Dependancy(get_list_from_makefile(data, "SRC="), + l_depend = Dependency(get_list_from_makefile(data, "SRC="), get_list_from_makefile(data, "OBJ=")) except IOError: l_depend = [] @@ -150,35 +150,22 @@ def module_genealogy(module_name): return him_and_all_children(d_ref, d_ref[module_name].l_children) -def file_dependancy(module_name): +def file_dependency(module_name): d_ref = get_dict_genealogy() - l_src, l_obj = d_ref[module_name].l_dependancy + l_src, l_obj = d_ref[module_name].l_dependency l_children_module = him_and_all_children(d_ref, d_ref[module_name].l_children) for module in l_children_module: - l_src_dump, l_obj_dump = d_ref[module].l_dependancy + l_src_dump, l_obj_dump = d_ref[module].l_dependency l_src.extend("{0}/{1}".format(module, i) for i in l_src_dump) l_obj.extend("IRPF90_temp/{0}/{1}".format(module, os.path.basename(i)) for i in l_obj_dump) - return Dependancy(l_src, l_obj) - - -def create_png_from_path(path): - " Change a path like this into a module list" - "path = /home/razoa/quantum_package/src/Molden/NEEDED_CHILDREN_MODULES" - - l_module = os.path.split(path)[0].split("/")[-1] - - import pydot - try: - create_png([l_module]) - except pydot.InvocationException: - pass + return Dependency(l_src, l_obj) def create_png(l_module): - """Create the png of the dependancy tree for a l_module""" + """Create the png of the dependency tree for a l_module""" # Init import pydot @@ -207,10 +194,7 @@ def create_png(l_module): draw_module_edge(module, d_ref[module].l_children) # Save - path = '{0}.png'.format("tree_dependancy") - # path = '{0}.png'.format("_".join(l_module)) - # print "png saved in {0}".format(path) - + path = '{0}.png'.format("tree_dependency") graph.write_png(path) if __name__ == '__main__': @@ -232,7 +216,7 @@ if __name__ == '__main__': print " ".join(sorted(l_all_needed_molule)) if arguments["create_png"]: - create_png_from_path(path_file) + create_png([path_file]) if arguments["head_module"]: for module, boss in get_dict_module_boss().iteritems(): diff --git a/scripts/module/update_README.py b/scripts/module/update_README.py index 21114ac8..70e4a089 100755 --- a/scripts/module/update_README.py +++ b/scripts/module/update_README.py @@ -81,7 +81,7 @@ def update_needed(data): modules = file.read() file.close() - header_image = ".. image:: tree_dependancy.png\n\n" + header_image = ".. image:: tree_dependency.png\n\n" if modules.strip() != "": modules = ['* `%s <%s%s>`_' % (x, URL, x) for x in modules.split()] diff --git a/setup_environment.sh b/setup_environment.sh index e300f613..0d7001c4 100755 --- a/setup_environment.sh +++ b/setup_environment.sh @@ -23,6 +23,7 @@ export PYTHONPATH=\${PYTHONPATH}\$(find "\${QPACKAGE_ROOT}"/scripts -type d -pri export PATH=\${PATH}\$(find "\${QPACKAGE_ROOT}"/scripts -type d -printf ":%p") export PATH=\${PATH}:"\${QPACKAGE_ROOT}"/bin export PATH=\${PATH}:"\${QPACKAGE_ROOT}"/ocaml +export PATH=\${PATH}:"\${QPACKAGE_ROOT}"/ninja source "\${QPACKAGE_ROOT}"/bin/irpman &> /dev/null EOF diff --git a/src/AOs/.gitignore b/src/AOs/.gitignore new file mode 100644 index 00000000..955ad80c --- /dev/null +++ b/src/AOs/.gitignore @@ -0,0 +1,13 @@ +# +# Do not modify this file. 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Add your ignored files to the gitignore +# (without the dot at the beginning) file. +# +IRPF90_temp +IRPF90_man +irpf90.make +tags +Makefile.depend +irpf90_entities +build.ninja +.ninja_log +.ninja_deps +Pseudo +Integrals_Monoelec +Generators_CAS +Bitmask +Integrals_Bielec +AOs +Selectors_full +MOs +Hartree_Fock +Perturbation +Determinants +Electrons +Utils +Properties +Nuclei +MOGuess +Ezfio_files +cas_sd_selected +cas_sd diff --git a/src/CAS_SD/README.rst b/src/CAS_SD/README.rst index 1d647b26..3c21586d 100644 --- a/src/CAS_SD/README.rst +++ b/src/CAS_SD/README.rst @@ -24,7 +24,7 @@ Needed Modules .. Do not edit this section. It was auto-generated from the .. 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Add your ignored files to the gitignore +# (without the dot at the beginning) file. +# +IRPF90_temp +IRPF90_man +irpf90.make +tags +Makefile.depend +irpf90_entities +build.ninja +.ninja_log +.ninja_deps +Pseudo +Integrals_Monoelec +Bitmask +Integrals_Bielec +AOs +Selectors_full +MOs +Hartree_Fock +Determinants +Electrons +Utils +Nuclei +MOGuess +SingleRefMethod +Ezfio_files +super_ci +cis diff --git a/src/CIS/README.rst b/src/CIS/README.rst index bf36d5fd..71fb9e50 100644 --- a/src/CIS/README.rst +++ b/src/CIS/README.rst @@ -31,7 +31,7 @@ Needed Modules .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. -.. image:: tree_dependancy.png +.. image:: tree_dependency.png * `Selectors_full `_ * `SingleRefMethod `_ diff --git a/src/CIS/tree_dependancy.png b/src/CIS/tree_dependancy.png deleted file mode 100644 index 5ca9a22a4e11142dd3d99a016fc87aa2c4d9ba2d..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 93692 zcmaI8c{tZy_XYelq=-;5l`@qSqDaONnTLp^%o>nTl6f98l*$k#L*`jzC_+UlnWqS) zq(~|X74JIT?{mGszuxP)uj{^_;`{x4&e>=0wbxqvL>lO+Gcj;8P$(28O$}8;3Wb`9 zLZOjcLx(?U)yceyf6>`!tE*C0$p6yna;{S-ycA7UYc}^^? zXU&c?s;pG2qE|(i^$!Gb+v-Sg>-tD_K4G`j?a9@A!WQEhBg!7c)M=_zy6SLgz~Nfz zE;$kJ`U49C9Bizt?(T2@6g%#=8t|Mrb#qWg?#Ii${QUgl&78K;3gMSKsPJ!z?9J6@ ztfD2FO@m!J8}J8ZbcZ*}Qf#AJgH`#Jy}V@CZ`g47#EIx@*Vf-iNOPWcaR~-*OfBxKM{>+VLhu)KRo&UT zn@o=#OE=2Vb8&T5P82gA`~3NGERWniTd!uel!%g4t7zf9c}FfsaqND#@NK->?6%C23z@Ij5QUvt;i)?U1?rs^>_$!ch5c=g(~peIjM zhwHqL{@fuf9C-64*TcHHZ?7FotS39tODikmzixe*6hPirIP2c&_IHm~{_YM63c4B> 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Add your ignored files to the gitignore +# (without the dot at the beginning) file. +# +IRPF90_temp +IRPF90_man +irpf90.make +tags +Makefile.depend +irpf90_entities +build.ninja +.ninja_log +.ninja_deps +Pseudo +Integrals_Monoelec +Bitmask +Integrals_Bielec +CISD_selected +AOs +Selectors_full +MOs +Hartree_Fock +Perturbation +CISD +Determinants +Electrons +Utils +Properties +Nuclei +MOGuess +SingleRefMethod +Ezfio_files +cisd_sc2_selection diff --git a/src/CISD_SC2_selected/README.rst b/src/CISD_SC2_selected/README.rst index 700e0364..9e91a55f 100644 --- a/src/CISD_SC2_selected/README.rst +++ b/src/CISD_SC2_selected/README.rst @@ -19,7 +19,7 @@ Needed Modules .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. -.. image:: tree_dependancy.png +.. image:: tree_dependency.png * `CISD_selected `_ diff --git a/src/CISD_SC2_selected/tree_dependancy.png b/src/CISD_SC2_selected/tree_dependancy.png deleted file mode 100644 index 3f67037a29e59fb5e170a3b39cd6732142d7bfc0..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 120000 zcmdSB_dnPF{y+ZIGO|O+2u;}{l~H!3gp9JOl&vVTvqwfUnnsGUQ<9KPsYDr3R#Bqt zJ^Eblz0UiG@1O8J=UmQtoqBqDJnoPC{dT*q+av7wF%1SfZaNBu!f;4aRhL3pB}bvG zUZh!vKQZu`GQ$6?vpS-oO8HCvol=$&N1<${98x`a!u`(3*ULtFHa*m1;(-GDMX0C_ z(y1|Li)`F{JeBdwshq-`XVKoqIj8n#Un(ssiZ0t{pOaTKvy;*OtHA*W{X3bNB4_T? zA5>N6qzz=z{4*OZud2fq$ zMgad@!o8LUe-N0-LnlZ6N@p*($;JaT0$&gAU{e;3Pka2B?@nYp>as)GJTB0eK8 zWn^T|+1uM2zPxqo)`#|XU;7vL?(sc+`qbjwIU2rbYQg-Cte}A>Kv~<#~TWP+3SHj!hQ8m=nturt%$S*1i4hmZ9E|2fsB~V6%2ht#I8QIre z=GoBLsA6WuH!(Ts@^{5sE$PMOQ9j(<=J>>p<09$2#ak0_32mYV%u3hZIfCMn)B#o!sR27ZmtE 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Add your ignored files to the gitignore +# (without the dot at the beginning) file. +# +IRPF90_temp +IRPF90_man +irpf90.make +tags +Makefile.depend +irpf90_entities +build.ninja +.ninja_log +.ninja_deps +Pseudo +Integrals_Monoelec +Generators_CAS +Bitmask +Integrals_Bielec +AOs +Selectors_full +MOs +Hartree_Fock +Perturbation +Determinants +Electrons +Utils +Properties +Nuclei +MOGuess +Ezfio_files +ddci diff --git a/src/DDCI_selected/README.rst b/src/DDCI_selected/README.rst index b45863d9..e1ec90f4 100644 --- a/src/DDCI_selected/README.rst +++ b/src/DDCI_selected/README.rst @@ -19,7 +19,7 @@ Needed Modules .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. -.. image:: tree_dependancy.png +.. image:: tree_dependency.png * `Perturbation `_ * `Selectors_full `_ diff --git a/src/DDCI_selected/tree_dependancy.png b/src/DDCI_selected/tree_dependancy.png deleted file mode 100644 index 5cba3510128289ace8d06d69a280642b9c099303..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 110249 zcmZ_0cU+I{-#`8)no5Iq8nT;8B^nxvh=d|-DwLMe)ZW`jk)jY+TWL|+LuqO$X{e;4 zG%5N%5BL53J$`@ue(ulXzOD$`Q3gr(F^zKi$yZq_-?P{iDtOp3u?T zLdQdQ?$ke7#;LAut&?;3_%XA&`jnh)Iw^;B_icCmP?gBJj*THUX|2$1_H|F`d^Opk z#hflPjQue;KC3gCom=*&D6`1h)UxTuJ)e^Oj-wl*Bx{su1^t;-ss!~zC)VL#Xazsf zZ8rY*FJ@}h9OTb}IqU8CyqQ(%!uH9^rX(k?-M4Sw!0fN*|NWC(3Q_wTDky~xU< zNow{Qym{x&9RYE1@!#jqpXa`E<;ux3X98~BV!dy`MeXE-fwn=*5ekZ;p(NjL)Ax zS2i@{!}letJRg~j?cdE6U$DG-PJlVstrb^<|7}rl^Z)qq{PZu6)2B~ADlX=Z+M=L> zPkz9kB(kC7!v_;9D_SZls=3J?Hfm~W32ABn7cX`-Ha41ASR7u@EvPI(*7s-Vm8(}{ 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Add your ignored files to the gitignore +# (without the dot at the beginning) file. +# +IRPF90_temp +IRPF90_man +irpf90.make +tags +Makefile.depend +irpf90_entities +build.ninja +.ninja_log +.ninja_deps +Pseudo +Integrals_Monoelec +Bitmask +Integrals_Bielec +AOs +MOs +Determinants +Electrons +Utils +Nuclei +Ezfio_files +fcidump diff --git a/src/FCIdump/README.rst b/src/FCIdump/README.rst index 1bce23f1..68d3a7d8 100644 --- a/src/FCIdump/README.rst +++ b/src/FCIdump/README.rst @@ -21,7 +21,7 @@ Needed Modules .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. -.. image:: tree_dependancy.png +.. image:: tree_dependency.png * `Determinants `_ diff --git a/src/FCIdump/tree_dependancy.png b/src/FCIdump/tree_dependancy.png deleted file mode 100644 index e12a69a9d74ae532ed9740f0971309b3bcf8f2c5..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 67520 zcmdSBhg;8WA3yv}RML`=sFb}@qSBTYQX(YngtV9TqOBoG(a@kmleB3UMJZ9*LrQyS zYW!ZO`@Vn2@jTC8@Z7iKa9r2*9iPwnInVd|wccO9bIJ;g^c?gQ3Wf2MqU?DJg=(5Y zS=CBMgMZUYv!xn;(deI1kfp4U|Hr;d3Z+oCQ%=dAP_vI3Zg)^uGyF?CKF04p%n-Ys zA#xz&KhWj~?|@+<9J7TwJ_sWQ6g?jT__hi%dH5o-E%^#wpXe z4-cEj%E@&%JU^p&`gCbuO}MI#4zsDL>7St{=F!nn3tL;Sf&#I&wzjUGo>eDLo=mHu zq2PLWBqTVS(zMFn8aLgKiAif?3Hf*pUsYc0LESwv5?FGVb_YK{i?Xt^X82jU->caM zpIxo4t*v}K)#FnW6CT0A%rs2f=v-V}(rR1|PESuOo;r0x zU!RwC!-kND4?Q0~WXsCRD*pa`(+-6oSzX=jckbNT`*UqQ3;EcaW@hrTva3tW$}D@z z*Z%zVtF*j)wTFkt`0Q*|vT8!t@84@pO+Sxb$70^82|v8!$Prcn0Rdlsf0?sq85jQi 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Add your ignored files to the gitignore +# (without the dot at the beginning) file. +# +IRPF90_temp +IRPF90_man +irpf90.make +tags +Makefile.depend +irpf90_entities +build.ninja +.ninja_log +.ninja_deps +Generators_full +Pseudo +Integrals_Monoelec +Bitmask +Integrals_Bielec +AOs +Selectors_full +MOs +Hartree_Fock +Perturbation +Determinants +Electrons +Utils +Properties +Nuclei +MOGuess +Ezfio_files +target_pt2 +full_ci +var_pt2_ratio +full_ci_no_skip diff --git a/src/Full_CI/README.rst b/src/Full_CI/README.rst index 5f65ba1c..bb2b75e4 100644 --- a/src/Full_CI/README.rst +++ b/src/Full_CI/README.rst @@ -24,7 +24,7 @@ Needed Modules .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. -.. image:: tree_dependancy.png +.. image:: tree_dependency.png * `Perturbation `_ * `Selectors_full `_ diff --git a/src/Full_CI/tree_dependancy.png b/src/Full_CI/tree_dependancy.png deleted file mode 100644 index 237d40ab539eb1a01bda5c084fa5bff398b01605..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 108173 zcmYiO2Rzqr`#z4ptP)ubq|8JmGb?))LYjzdi4d|WlsyY2BUwd?ij2x8B+5)ip)@Ee zqe902xZa=p`}qIv&*yOuZ(gtG^SaLKJdg7@j`NB-d`O##fs27cp)l#{XdR_cs1+#` znsoX#_(@r{8WsLyjg6kR7G;(EUsiQ~5{1G?(bZBv?t63cz2B+hr?<-e8hP}yGAnD( zZh;tv-Is%(P?<)jF{b9-QE}``8c!Dz+ws&a`D9J9QCgn8!{>7h=XOR?Gwc*73E_*J z{3rYN-&*n6ND=zIYkw^Us?4ghoO!)$`{m}|w>Ld9|3yYd)^Xa#O7=-|CvH@r!hdT{ zk#;X`#LtSE<6^j*@n5_g7&O*e#g^SlOx*D4%NGGTIgTAWc2I(6X3if!aY81|@Z`xY zXV0FcPz($VIJvkQ>gp(IX=zd&?VPsV%}va;B;&w4gCw#c}+rm3NdgsWGB2M0}eiikA!_j8(8dWRJh?9$iQ z?|kZUX8im2Mm!Yxd?~5R$;n1ZgS&U{ZfJ~PnI7-j-nv~;acgR7s*a(dw!OWO)ZV>E z%*~nh@854?YTEGnHFJ4+Ij6iE-_4AS?EHM;&&HvW%@zavV&0riH27WjFYQ}S)m+$O zZEYQS<;q&N`rh76%*@Q=Zy)kbPEA?6y0S1bGNyjrE^zzyZNA;R8IBw|5*Z(V;P~-P z-90`08=^WZeO%=g6>VQ!<>!<+yD2sv)jSo=^u_89liFE`&*@M6d}%sim4 zzg}8edi2{j25oKa^<2{QA#0c}CnO|v9{O@l|f3fX{sVSy_fPfcmZH(NH z_ka8LjdkY{2N(q=gS|JU=s#ft#Bmsc>FDU@7Z$8nmKF}5II&s5H2pXh7$IldlV^Y@GO4++@5054*;#dsL6Xg; 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SOSCF=.F. FULLNR=.T. - INPUT CARD> CISTEP=GUGA EKT=.F. QUAD=.F. JACOBI=.f. - INPUT CARD> MAXIT=1000 - INPUT CARD> $END - INPUT CARD> - INPUT CARD> $DRT - INPUT CARD> NMCC=2 NDOC=6 NAOS=0 NBOS=0 NVAL=6 NEXT=0 ISTSYM=1 - INPUT CARD> FORS=.TRUE. - INPUT CARD> GROUP=D2H - INPUT CARD> MXNINT= 600000 - INPUT CARD> NPRT=0 - INPUT CARD> $END - - ..... DONE SETTING UP THE RUN ..... - 2757400 WORDS OF MEMORY AVAILABLE - - BASIS OPTIONS - ------------- - GBASIS=CCD IGAUSS= 0 POLAR=NONE - NDFUNC= 0 NFFUNC= 0 DIFFSP= F - NPFUNC= 0 DIFFS= F - - - RUN TITLE - --------- - ethylen - - THE POINT GROUP OF THE MOLECULE IS DNH - THE ORDER OF THE PRINCIPAL AXIS IS 2 - - ATOM ATOMIC COORDINATES (BOHR) - CHARGE X Y Z - C1 6.0 0.0000000000 0.0000000000 -1.2651715488 - C1 6.0 0.0000000000 0.0000000000 1.2651715488 - H1 1.0 0.0000000000 -1.7515341057 2.3259314375 - H1 1.0 0.0000000000 1.7515341057 -2.3259314375 - H1 1.0 0.0000000000 -1.7515341057 -2.3259314375 - H1 1.0 0.0000000000 1.7515341057 2.3259314375 - - INTERNUCLEAR DISTANCES (ANGS.) - ------------------------------ - - C1 C1 H1 H1 - - 1 C1 0.0000000 1.3390000 * 2.1143192 * 1.0835973 * - 2 C1 1.3390000 * 0.0000000 1.0835973 * 2.1143192 * - 3 H1 2.1143192 * 1.0835973 * 0.0000000 3.0815802 - 4 H1 1.0835973 * 2.1143192 * 3.0815802 0.0000000 - 5 H1 1.0835973 * 2.1143192 * 2.4616600 * 1.8537440 * - 6 H1 2.1143192 * 1.0835973 * 1.8537440 * 2.4616600 * - - H1 H1 - - 1 C1 1.0835973 * 2.1143192 * - 2 C1 2.1143192 * 1.0835973 * - 3 H1 2.4616600 * 1.8537440 * - 4 H1 1.8537440 * 2.4616600 * - 5 H1 0.0000000 3.0815802 - 6 H1 3.0815802 0.0000000 - - * ... LESS THAN 3.000 - - - ATOMIC BASIS SET - ---------------- - THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED - THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY - - SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) - - C1 - - 7 S 1 6665.0000000 0.000691583963 - 7 S 2 1000.0000000 0.005325796153 - 7 S 3 228.0000000 0.027060721042 - 7 S 4 64.7100000 0.101656846141 - 7 S 5 21.0600000 0.274574823617 - 7 S 6 7.4950000 0.448294318924 - 7 S 7 2.7970000 0.284902610715 - 7 S 8 0.5215000 0.015194859206 - - 8 S 9 6665.0000000 -0.000293269653 - 8 S 10 1000.0000000 -0.002318035474 - 8 S 11 228.0000000 -0.011499786039 - 8 S 12 64.7100000 -0.046826727010 - 8 S 13 21.0600000 -0.128466168750 - 8 S 14 7.4950000 -0.301266272463 - 8 S 15 2.7970000 -0.255630702330 - 8 S 16 0.5215000 1.093793361012 - - 9 S 17 0.1596000 1.000000000000 - - 10 P 18 9.4390000 0.056979251590 - 10 P 19 2.0020000 0.313207211501 - 10 P 20 0.5456000 0.760376741738 - - 11 P 21 0.1517000 1.000000000000 - - 12 D 22 0.5500000 1.000000000000 - - H1 - - 22 S 23 13.0100000 0.033498726390 - 22 S 24 1.9620000 0.234800801174 - 22 S 25 0.4446000 0.813682957883 - - 23 S 26 0.1220000 1.000000000000 - - 24 P 27 0.7270000 1.000000000000 - - TOTAL NUMBER OF BASIS SET SHELLS = 24 - NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 50 - NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS. - THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER. - NUMBER OF ELECTRONS = 16 - CHARGE OF MOLECULE = 0 - SPIN MULTIPLICITY = 1 - NUMBER OF OCCUPIED ORBITALS (ALPHA) = 8 - NUMBER OF OCCUPIED ORBITALS (BETA ) = 8 - TOTAL NUMBER OF ATOMS = 6 - THE NUCLEAR REPULSION ENERGY IS 33.2988657450 - - $CONTRL OPTIONS - --------------- - SCFTYP=MCSCF RUNTYP=ENERGY EXETYP=RUN - MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE - MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE - PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F - ISPHER= 1 NOSYM = 0 MAXIT = 100 UNITS =ANGS - PLTORB= F MOLPLT= F AIMPAC= F FRIEND= - NPRINT= 7 IREST = 0 GEOM =INPUT - NORMF = 0 NORMP = 0 ITOL = 40 ICUT = 40 - INTTYP=RYSQUAD GRDTYP=RYSQUAD QMTTOL= 1.0E-12 - - $SYSTEM OPTIONS - --------------- - REPLICATED MEMORY= 2757400 WORDS (ON EVERY NODE). - DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, - MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. - TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 2757400 WORDS. - TIMLIM= 525600.00 MINUTES, OR 365.00 DAYS. - PARALL= F BALTYP= NXTVAL KDIAG= 0 COREFL= F - - ---------------- - PROPERTIES INPUT - ---------------- - - MOMENTS FIELD POTENTIAL DENSITY - IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 - WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI - OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH - IEMINT= 0 IEFINT= 0 IEDINT= 0 - MORB = 0 - - ------------------------------- - INTEGRAL TRANSFORMATION OPTIONS - ------------------------------- - NWORD = 0 CUTOFF = 1.0E-09 - MPTRAN = 0 DIRTRF = F - AOINTS =DIST - - ---------------------- - MCSCF INPUT PARAMETERS - ---------------------- - CONVERGER SELECTION: FOCAS = F SOSCF = F FULLNR = T QUD = F JACOBI = F - SECULAR EQUATION METHOD CISTEP = GUGA - --- GENERAL INPUT OPTIONS: - MAXIT = 1000 MICIT = 1 ACURCY= 1.000E-05 - DAMP = 0.000 CANONC= T ENGTOL= 1.000E-10 - EKT = F NPUNCH= 2 NWORD = 0 - --- INPUT FOR FULLNR CONVERGER: - METHOD=DM2 FORS = F DROPC = T - LINSER= F FCORE = F NORB = 50 - - ---------------------- - INTEGRAL INPUT OPTIONS - ---------------------- - NOPK = 1 NORDER= 0 SCHWRZ= T - - ------------------------------------------ - THE POINT GROUP IS DNH, NAXIS= 2, ORDER= 8 - ------------------------------------------ - - -- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY -- - AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS - SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 48 - - DIMENSIONS OF THE SYMMETRY SUBSPACES ARE - AG = 11 AU = 2 B3U = 4 B3G = 7 B1G = 2 - B1U = 11 B2U = 7 B2G = 4 - - ..... DONE SETTING UP THE RUN ..... - STEP CPU TIME = 0.04 TOTAL CPU TIME = 0.0 ( 0.0 MIN) - TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% - - ******************** - 1 ELECTRON INTEGRALS - ******************** - TIME TO DO DIPOLE INTEGRALS= 0.01 - ...... END OF ONE-ELECTRON INTEGRALS ...... - STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) - TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% - - ------------- - GUESS OPTIONS - ------------- - GUESS =MOREAD NORB = 48 NORDER= 0 - MIX = F PRTMO = T PUNMO = F - TOLZ = 1.0E-08 TOLE = 1.0E-05 - SYMDEN= F PURIFY= F - - INITIAL GUESS ORBITALS GENERATED BY MOREAD ROUTINE. - - STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX - NUMBER OF CARTESIAN ATOMIC ORBITALS= 50 - NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 2 - NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 - TOTAL NUMBER OF MOS IN VARIATION SPACE= 48 - EIGENVALUES ARE DIAGONAL OF 1E- H IN MO BASIS - - SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). - 14 ORBITALS ARE OCCUPIED ( 2 CORE ORBITALS). - 1=AG 2=B1U 3=AG 4=B1U 5=B2U 6=B3G 7=AG - 8=B3U 9=B2G 10=B2U 11=B1U 12=AG 13=B1U 14=B3G - 15=B2U 16=B3U 17=AG 18=AG 19=B1G 20=B1U 21=AU - 22=B3U 23=B3G 24=B2G 25=B1U 26=AG 27=B2U 28=B3G - 29=B2U 30=AG 31=B1U 32=B1G 33=B3U 34=B2G 35=AG - 36=B2G 37=B3G 38=B2U 39=B1U 40=AU 41=AG 42=B1U - 43=B3G 44=AG 45=B3G 46=B1U 47=B2U 48=B1U - - ---------------------- - INITIAL GUESS ORBITALS - ---------------------- - - 1 2 3 4 5 - -21.7799 -21.7807 -7.6786 -6.6961 -6.6246 - AG B1U AG B1U B2U - 1 C 1 S 0.708188 0.708811 -0.022036 -0.011088 0.000000 - 2 C 1 S 0.002557 0.003170 0.294827 0.241844 0.000000 - 3 C 1 S -0.004075 -0.006457 0.189138 0.148152 0.000000 - 4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 - 5 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.315069 - 6 C 1 Z -0.000254 -0.000148 0.063481 -0.161102 0.000000 - 7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 - 8 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.114680 - 9 C 1 Z 0.000426 -0.001046 0.007953 -0.076932 0.000000 - 10 C 1 XX -0.000298 -0.000818 -0.007164 0.001167 0.000000 - 11 C 1 YY 0.000069 0.000448 -0.007578 0.009423 0.000000 - 12 C 1 ZZ 0.000228 0.000369 0.014742 -0.010590 0.000000 - 13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 - 14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 - 15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000915 - 16 C 2 S 0.708188 -0.708811 -0.022036 0.011088 0.000000 - 17 C 2 S 0.002557 -0.003170 0.294827 -0.241844 0.000000 - 18 C 2 S -0.004075 0.006457 0.189138 -0.148152 0.000000 - 19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 - 20 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.315069 - 21 C 2 Z 0.000254 -0.000148 -0.063481 -0.161102 0.000000 - 22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 - 23 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.114680 - 24 C 2 Z -0.000426 -0.001046 -0.007953 -0.076932 0.000000 - 25 C 2 XX -0.000298 0.000818 -0.007164 -0.001167 0.000000 - 26 C 2 YY 0.000069 -0.000448 -0.007578 -0.009423 0.000000 - 27 C 2 ZZ 0.000228 -0.000369 0.014742 0.010590 0.000000 - 28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 - 29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 - 30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 -0.000915 - 31 H 3 S -0.000186 0.000395 0.132304 -0.196530 -0.208208 - 32 H 3 S 0.001040 -0.000707 0.017576 -0.036996 -0.062389 - 33 H 3 X 0.000000 0.000000 0.000000 0.000000 0.000000 - 34 H 3 Y -0.000274 0.000456 0.015467 -0.019634 -0.009305 - 35 H 3 Z 0.000067 -0.000283 -0.009888 0.008201 0.010121 - 36 H 4 S -0.000186 -0.000395 0.132304 0.196530 0.208208 - 37 H 4 S 0.001040 0.000707 0.017576 0.036996 0.062389 - 38 H 4 X 0.000000 0.000000 0.000000 0.000000 0.000000 - 39 H 4 Y 0.000274 0.000456 -0.015467 -0.019634 -0.009305 - 40 H 4 Z -0.000067 -0.000283 0.009888 0.008201 0.010121 - 41 H 5 S -0.000186 -0.000395 0.132304 0.196530 -0.208208 - 42 H 5 S 0.001040 0.000707 0.017576 0.036996 -0.062389 - 43 H 5 X 0.000000 0.000000 0.000000 0.000000 0.000000 - 44 H 5 Y -0.000274 -0.000456 0.015467 0.019634 -0.009305 - 45 H 5 Z -0.000067 -0.000283 0.009888 0.008201 -0.010121 - 46 H 6 S -0.000186 0.000395 0.132304 -0.196530 0.208208 - 47 H 6 S 0.001040 -0.000707 0.017576 -0.036996 0.062389 - 48 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000 - 49 H 6 Y 0.000274 -0.000456 -0.015467 0.019634 -0.009305 - 50 H 6 Z 0.000067 -0.000283 -0.009888 0.008201 -0.010121 - - 6 7 8 9 10 - -6.1780 -7.4380 -6.8236 -7.1488 -6.1674 - B3G AG B3U B2G B2U - 1 C 1 S 0.000000 -0.000219 0.000000 0.000000 0.000000 - 2 C 1 S 0.000000 0.065339 0.000000 0.000000 0.000000 - 3 C 1 S 0.000000 0.016692 0.000000 0.000000 0.000000 - 4 C 1 X 0.000000 0.000000 0.395340 0.626648 0.000000 - 5 C 1 Y 0.299939 0.000000 0.000000 0.000000 0.519662 - 6 C 1 Z 0.000000 0.417440 0.000000 0.000000 0.000000 - 7 C 1 X 0.000000 0.000000 0.283780 0.263361 0.000000 - 8 C 1 Y 0.104834 0.000000 0.000000 0.000000 0.081543 - 9 C 1 Z 0.000000 0.148623 0.000000 0.000000 0.000000 - 10 C 1 XX 0.000000 0.000983 0.000000 0.000000 0.000000 - 11 C 1 YY 0.000000 -0.018305 0.000000 0.000000 0.000000 - 12 C 1 ZZ 0.000000 0.017322 0.000000 0.000000 0.000000 - 13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 - 14 C 1 XZ 0.000000 0.000000 0.026755 -0.027734 0.000000 - 15 C 1 YZ -0.039934 0.000000 0.000000 0.000000 0.149439 - 16 C 2 S 0.000000 -0.000219 0.000000 0.000000 0.000000 - 17 C 2 S 0.000000 0.065339 0.000000 0.000000 0.000000 - 18 C 2 S 0.000000 0.016692 0.000000 0.000000 0.000000 - 19 C 2 X 0.000000 0.000000 0.395340 -0.626648 0.000000 - 20 C 2 Y -0.299939 0.000000 0.000000 0.000000 0.519662 - 21 C 2 Z 0.000000 -0.417440 0.000000 0.000000 0.000000 - 22 C 2 X 0.000000 0.000000 0.283780 -0.263361 0.000000 - 23 C 2 Y -0.104834 0.000000 0.000000 0.000000 0.081543 - 24 C 2 Z 0.000000 -0.148623 0.000000 0.000000 0.000000 - 25 C 2 XX 0.000000 0.000983 0.000000 0.000000 0.000000 - 26 C 2 YY 0.000000 -0.018305 0.000000 0.000000 0.000000 - 27 C 2 ZZ 0.000000 0.017322 0.000000 0.000000 0.000000 - 28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 - 29 C 2 XZ 0.000000 0.000000 -0.026755 -0.027734 0.000000 - 30 C 2 YZ -0.039934 0.000000 0.000000 0.000000 -0.149439 - 31 H 3 S 0.254858 -0.150512 0.000000 0.000000 0.400559 - 32 H 3 S 0.135440 -0.064488 0.000000 0.000000 0.105594 - 33 H 3 X 0.000000 0.000000 0.013330 -0.022640 0.000000 - 34 H 3 Y 0.005056 -0.010207 0.000000 0.000000 0.004766 - 35 H 3 Z -0.010599 -0.005045 0.000000 0.000000 0.016825 - 36 H 4 S 0.254858 -0.150512 0.000000 0.000000 -0.400559 - 37 H 4 S 0.135440 -0.064488 0.000000 0.000000 -0.105594 - 38 H 4 X 0.000000 0.000000 0.013330 0.022640 0.000000 - 39 H 4 Y -0.005056 0.010207 0.000000 0.000000 0.004766 - 40 H 4 Z 0.010599 0.005045 0.000000 0.000000 0.016825 - 41 H 5 S -0.254858 -0.150512 0.000000 0.000000 0.400559 - 42 H 5 S -0.135440 -0.064488 0.000000 0.000000 0.105594 - 43 H 5 X 0.000000 0.000000 0.013330 0.022640 0.000000 - 44 H 5 Y -0.005056 -0.010207 0.000000 0.000000 0.004766 - 45 H 5 Z -0.010599 0.005045 0.000000 0.000000 -0.016825 - 46 H 6 S -0.254858 -0.150512 0.000000 0.000000 -0.400559 - 47 H 6 S -0.135440 -0.064488 0.000000 0.000000 -0.105594 - 48 H 6 X 0.000000 0.000000 0.013330 -0.022640 0.000000 - 49 H 6 Y 0.005056 0.010207 0.000000 0.000000 0.004766 - 50 H 6 Z 0.010599 -0.005045 0.000000 0.000000 -0.016825 - - 11 12 13 14 15 - -7.1438 -5.7639 -5.9108 -6.2637 -5.3984 - B1U AG B1U B3G B2U - 1 C 1 S 0.191375 0.144178 -0.113263 0.000000 0.000000 - 2 C 1 S 0.707318 0.494644 -0.364145 0.000000 0.000000 - 3 C 1 S 0.509138 0.208388 -0.007591 0.000000 0.000000 - 4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 - 5 C 1 Y 0.000000 0.000000 0.000000 0.754433 0.488589 - 6 C 1 Z 0.520546 -0.448125 0.603961 0.000000 0.000000 - 7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 - 8 C 1 Y 0.000000 0.000000 0.000000 -0.045547 -0.357977 - 9 C 1 Z 0.268086 0.003528 0.127062 0.000000 0.000000 - 10 C 1 XX 0.045958 0.075192 0.007564 0.000000 0.000000 - 11 C 1 YY 0.043753 -0.057417 0.065715 0.000000 0.000000 - 12 C 1 ZZ -0.089712 -0.017775 -0.073278 0.000000 0.000000 - 13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 - 14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 - 15 C 1 YZ 0.000000 0.000000 0.000000 -0.039541 -0.366784 - 16 C 2 S -0.191375 0.144178 0.113263 0.000000 0.000000 - 17 C 2 S -0.707318 0.494644 0.364145 0.000000 0.000000 - 18 C 2 S -0.509138 0.208388 0.007591 0.000000 0.000000 - 19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 - 20 C 2 Y 0.000000 0.000000 0.000000 -0.754433 0.488589 - 21 C 2 Z 0.520546 0.448125 0.603961 0.000000 0.000000 - 22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000 - 23 C 2 Y 0.000000 0.000000 0.000000 0.045547 -0.357977 - 24 C 2 Z 0.268086 -0.003528 0.127062 0.000000 0.000000 - 25 C 2 XX -0.045958 0.075192 -0.007564 0.000000 0.000000 - 26 C 2 YY -0.043753 -0.057417 -0.065715 0.000000 0.000000 - 27 C 2 ZZ 0.089712 -0.017775 0.073278 0.000000 0.000000 - 28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 - 29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 - 30 C 2 YZ 0.000000 0.000000 0.000000 -0.039541 0.366784 - 31 H 3 S 0.213024 -0.426629 -0.426614 -0.343032 -0.022086 - 32 H 3 S 0.022935 -0.128999 -0.113977 -0.182141 0.092703 - 33 H 3 X 0.000000 0.000000 0.000000 0.000000 0.000000 - 34 H 3 Y 0.022663 0.013462 0.016497 0.014485 -0.078757 - 35 H 3 Z 0.014442 0.016255 0.027571 -0.033894 -0.004948 - 36 H 4 S -0.213024 -0.426629 0.426614 -0.343032 0.022086 - 37 H 4 S -0.022935 -0.128999 0.113977 -0.182141 -0.092703 - 38 H 4 X 0.000000 0.000000 0.000000 0.000000 0.000000 - 39 H 4 Y 0.022663 -0.013462 0.016497 -0.014485 -0.078757 - 40 H 4 Z 0.014442 -0.016255 0.027571 0.033894 -0.004948 - 41 H 5 S -0.213024 -0.426629 0.426614 0.343032 -0.022086 - 42 H 5 S -0.022935 -0.128999 0.113977 0.182141 0.092703 - 43 H 5 X 0.000000 0.000000 0.000000 0.000000 0.000000 - 44 H 5 Y -0.022663 0.013462 -0.016497 -0.014485 -0.078757 - 45 H 5 Z 0.014442 -0.016255 0.027571 -0.033894 0.004948 - 46 H 6 S 0.213024 -0.426629 -0.426614 0.343032 0.022086 - 47 H 6 S 0.022935 -0.128999 -0.113977 0.182141 -0.092703 - 48 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000 - 49 H 6 Y -0.022663 -0.013462 -0.016497 0.014485 -0.078757 - 50 H 6 Z 0.014442 0.016255 0.027571 0.033894 0.004948 - - 16 17 18 19 20 - -5.5081 -5.5101 -5.1115 -5.3230 -4.9063 - B3U AG AG B1G B1U - 1 C 1 S 0.000000 -0.073444 -0.239142 0.000000 -0.053175 - 2 C 1 S 0.000000 -0.204362 -0.571130 0.000000 -0.108224 - 3 C 1 S 0.000000 0.183239 0.666013 0.000000 0.638553 - 4 C 1 X -0.457936 0.000000 0.000000 0.000000 0.000000 - 5 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 - 6 C 1 Z 0.000000 -0.192970 0.065742 0.000000 0.473202 - 7 C 1 X 0.460845 0.000000 0.000000 0.000000 0.000000 - 8 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 - 9 C 1 Z 0.000000 0.415720 -0.142511 0.000000 -0.312722 - 10 C 1 XX 0.000000 0.119639 0.362310 0.000000 0.177789 - 11 C 1 YY 0.000000 0.293502 -0.304164 0.000000 -0.422055 - 12 C 1 ZZ 0.000000 -0.413141 -0.058146 0.000000 0.244266 - 13 C 1 XY 0.000000 0.000000 0.000000 0.551122 0.000000 - 14 C 1 XZ -0.362496 0.000000 0.000000 0.000000 0.000000 - 15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 - 16 C 2 S 0.000000 -0.073444 -0.239142 0.000000 0.053175 - 17 C 2 S 0.000000 -0.204362 -0.571130 0.000000 0.108224 - 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35 H 3 Z -0.464820 -0.409543 -0.380010 0.000000 0.000000 - 36 H 4 S -0.405121 -0.354408 -0.481491 0.000000 0.000000 - 37 H 4 S 0.741734 -1.577146 -1.493236 0.000000 0.000000 - 38 H 4 X 0.000000 0.000000 0.000000 0.000000 0.000000 - 39 H 4 Y -0.173189 0.475086 0.521940 0.000000 0.000000 - 40 H 4 Z -0.464820 -0.409543 -0.380010 0.000000 0.000000 - 41 H 5 S -0.405121 0.354408 -0.481491 0.000000 0.000000 - 42 H 5 S 0.741734 1.577146 -1.493236 0.000000 0.000000 - 43 H 5 X 0.000000 0.000000 0.000000 0.000000 0.000000 - 44 H 5 Y 0.173189 0.475086 -0.521940 0.000000 0.000000 - 45 H 5 Z -0.464820 0.409543 -0.380010 0.000000 0.000000 - 46 H 6 S 0.405121 -0.354408 0.481491 0.000000 0.000000 - 47 H 6 S -0.741734 -1.577146 1.493236 0.000000 0.000000 - 48 H 6 X 0.000000 0.000000 0.000000 0.000000 0.000000 - 49 H 6 Y 0.173189 0.475086 -0.521940 0.000000 0.000000 - 50 H 6 Z -0.464820 0.409543 -0.380010 0.000000 0.000000 - ...... END OF INITIAL ORBITAL SELECTION ...... - STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) - TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% - - ---------------------- - AO INTEGRAL TECHNOLOGY - ---------------------- - S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY - KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). - S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY - KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). - S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, - ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED - SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). - S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY - MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). - - -------------------- - 2 ELECTRON INTEGRALS - -------------------- - - THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. - STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. - TWO ELECTRON INTEGRAL EVALUATION REQUIRES 90696 WORDS OF MEMORY. - SCHWARZ INEQUALITY OVERHEAD: 1275 INTEGRALS, T= 0.01 - II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 - II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 1 - II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 1 - II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 1 - II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 1 - II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 1 - II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1 - II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 5 - II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 32 - II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 124 - II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 628 - II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC = 2394 - II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC = 618 - II,JST,KST,LST = 14 1 1 1 NREC = 2 INTLOC = 618 - II,JST,KST,LST = 15 1 1 1 NREC = 2 INTLOC = 618 - II,JST,KST,LST = 16 1 1 1 NREC = 2 INTLOC = 618 - II,JST,KST,LST = 17 1 1 1 NREC = 2 INTLOC = 618 - II,JST,KST,LST = 18 1 1 1 NREC = 2 INTLOC = 618 - II,JST,KST,LST = 19 1 1 1 NREC = 2 INTLOC = 618 - II,JST,KST,LST = 20 1 1 1 NREC = 2 INTLOC = 618 - II,JST,KST,LST = 21 1 1 1 NREC = 2 INTLOC = 618 - II,JST,KST,LST = 22 1 1 1 NREC = 2 INTLOC = 618 - II,JST,KST,LST = 23 1 1 1 NREC = 2 INTLOC =11465 - II,JST,KST,LST = 24 1 1 1 NREC = 3 INTLOC =13036 - SCHWARZ INEQUALITY TEST SKIPPED 0 INTEGRAL BLOCKS. - TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 142850 - 10 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. - ...... END OF TWO-ELECTRON INTEGRALS ..... - STEP CPU TIME = 0.28 TOTAL CPU TIME = 0.3 ( 0.0 MIN) - TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% - - ----------------- - MCSCF CALCULATION - ----------------- - - ----- NUCLEAR ENERGY ----- = 33.2988657450 - - ----------------------- ---------------------------- - GUGA DISTINCT ROW TABLE WRITTEN BY B.R.BROOKS,P.SAXE - ----------------------- ---------------------------- - - GROUP=D2H NPRT= 0 - FORS= T INTACT= F - FOCI= F MXNINT= 600000 - SOCI= F MXNEME= 10000 - IEXCIT= 0 - - -CORE- -INTERNAL- -EXTERNAL- - NFZC= 0 NDOC= 6 NEXT= 0 - NMCC= 2 NAOS= 0 NFZV= 0 - NBOS= 0 - NALP= 0 - NVAL= 6 - - THE MAXIMUM ELECTRON EXCITATION WILL BE 12 - - SYMMETRIES FOR THE 2 CORE, 12 ACTIVE, 0 EXTERNAL MO-S ARE - CORE= AG B1U - ACTIVE= AG B1U B2U B3G AG B3U B2G B2U B1U AG - DOC DOC DOC DOC DOC DOC VAL VAL VAL VAL - ACTIVE= B1U B3G - VAL VAL - - MOLECULAR CHARGE = 0 - NUMBER OF ALPHA ELECTRONS = 8 - NUMBER OF BETA ELECTRONS = 8 - - THE ELECTRONIC STATE IS 1-AG - - THE DISTINCT ROW TABLE HAS 488 ROWS. - THE WAVEFUNCTION CONTAINS 29248 WALKS (CSF-S). - - DETERMINANT CONTRIBUTION TO CSF'S (BETA IS MINUS) - ------------------------------------------------- - CASE VECTOR = 1 - 1144 - - FOR MS=S-0 - CSF 1: C( 1)= 1.000000 : 8 -8 7 -7 - CASE VECTOR = 2 - 1414 - - FOR MS=S-0 - CSF 2: C( 1)= 1.000000 : 9 -9 7 -7 - CASE VECTOR = 3 - 1441 - - FOR MS=S-0 - CSF 3: C( 1)= 1.000000 : 9 -9 8 -8 - CASE VECTOR = 4 - 2233 - - FOR MS=S-0 - CSF 4: C( 1)=-0.577350 : -10 -9 8 7 - C( 2)= 0.288675 : -10 9 -8 7 - C( 3)= 0.288675 : 10 -9 -8 7 - C( 4)= 0.288675 : -10 9 8 -7 - C( 5)= 0.288675 : 10 -9 8 -7 - C( 6)=-0.577350 : 10 9 -8 -7 - CASE VECTOR = 5 - 2323 - - FOR MS=S-0 - CSF 5: C( 1)= 0.500000 : -10 9 -8 7 - C( 2)=-0.500000 : 10 -9 -8 7 - C( 3)=-0.500000 : -10 9 8 -7 - C( 4)= 0.500000 : 10 -9 8 -7 - CASE VECTOR = 6 - 4114 - - FOR MS=S-0 - CSF 6: C( 1)= 1.000000 : 10-10 7 -7 - CASE VECTOR = 7 - 4141 - - FOR MS=S-0 - CSF 7: C( 1)= 1.000000 : 10-10 8 -8 - CASE VECTOR = 8 - 4411 - - FOR MS=S-0 - CSF 8: C( 1)= 1.000000 : 10-10 9 -9 - - TOTAL NUMBER OF INTEGRALS = 612 - NUMBER OF INTEGRALS/GROUP = 612 - NUMBER OF INTEGRAL GROUPS = 1 - MAXIMUM RECORD SIZES ARE 29248 FOR UNIT 11 29248 FOR UNIT 12 - 30001 FOR UNIT 15 30001 FOR UNIT 16 - ...... END OF -DRT- GENERATION ...... - STEP CPU TIME = 0.04 TOTAL CPU TIME = 0.4 ( 0.0 MIN) - TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% - - ------------------------------- - PARTIAL INTEGRAL TRANSFORMATION - ------------------------------- - - NUMBER OF CORE MOLECULAR ORBITALS = 2 - NUMBER OF OCCUPIED MOLECULAR ORBITALS = 14 - TOTAL NUMBER OF MOLECULAR ORBITALS = 48 - TOTAL NUMBER OF ATOMIC ORBITALS = 50 - THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 - AO INTEGRALS WILL BE READ IN FROM DISK... - # OF WORDS AVAILABLE = 2757400 - # OF WORDS NEEDED = 965102 FOR IN MEMORY TRANSFORMATION - - CHOOSING IN MEMORY PARTIAL TRANSFORMATION... - TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 32824 - ----- FROZEN CORE ENERGY = -78.5301194734 - ... END OF INTEGRAL TRANSFORMATION ... - STEP CPU TIME = 0.10 TOTAL CPU TIME = 0.5 ( 0.0 MIN) - TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% - - ------------------------ - GUGA-CI INTEGRAL SORTING - ------------------------ - - 630505 WORDS NEEDED TO SORT 612 GUGA INTEGRALS IN MEMORY - 2757400 WORDS ARE AVAILABLE - CHOOSING IN-MEMORY SORTING... - IN CORE ALGORITHM SORTED 20 NON-ZERO 1E- INTEGRALS - IN CORE ALGORITHM SORTED 533 NON-ZERO 2E- INTEGRALS - ...... END OF INTEGRAL SORTING ...... - STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.5 ( 0.0 MIN) - TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% - - ------------------------- --------------------------------------- - ENERGY MATRIX CALCULATION WRITTEN BY B.R.BROOKS,W.D.LAIDIG,P.SAXE - ------------------------- --------------------------------------- - - COMPUTING THE HAMILTONIAN FOR THE 29248 CSF-S... - - 8445070 IS THE TOTAL NUMBER OF GENERATED LOOPS - 8445070 WERE CREATED BY THE LOOP-DRIVEN ALGORITHM - 0 WERE CREATED IMPLICITLY - - 7903035 IS THE TOTAL NUMBER OF PROCESSED LOOPS - 210339 DIAGONAL LOOPS ARE STORED ON WORK15 IN 22 BUFFERS OF 10000 ELEMENTS. - 7692696 OFF DIAGONAL LOOPS ARE STORED ON WORK16 IN 770 BUFFERS OF 10000 ELEMENTS. - ...... END OF ENERGY MATRIX CALCULATION ...... - STEP CPU TIME = 3.19 TOTAL CPU TIME = 3.7 ( 0.1 MIN) - TOTAL WALL CLOCK TIME= 3.0 SECONDS, CPU UTILIZATION IS 122.67% - - ----------------------------------------- - DAVIDSON METHOD CI-MATRIX DIAGONALIZATION - WRITTEN BY STEVE ELBERT - ----------------------------------------- - NUMBER OF STATES REQUESTED = 1 - MAX. NUMB. OF EXPAN. VEC = 30 - MAX. NUMB. IMPROVED STATES = 1 - MAX. NUMB. OF ITERATIONS = 500 - CONVERGENCE CRITERION = 1.0E-05 - - CHOOSING OUT OF MEMORY STORAGE OF HAMILTONIAN, - AND IN MEMORY STORAGE OF TRIAL VECTORS. - - NUMBER OF WORDS AVAILABLE = 2757400 - NUMBER OF WORDS USED = 2050018 - ENERGY MATRIX BUFFER SIZE = 10000 - - ITER. NO.JUST IMPROVED ENERGY AND STATE - 0 6(MAX.TOL.STATE) -78.066887196 1 - 1 6 0.38129525 5 -78.166826580 1 - 2 5 0.15688491 3 -78.176697991 1 - 3 4 0.06042835 3 -78.177346891 1 - 4 3 0.01490922 2 -78.177396627 1 - 5 2 0.00104749 1 -78.177401340 1 - 6 1 0.00033010 1 -78.177401806 1 - 7 1 0.00009896 1 -78.177401848 1 - 8 1 0.00002881 1 -78.177401852 1 - 9 1 0.00000946 1 -78.177401852 1 - - STATE # 1 ENERGY = -78.177401852 - - CSF COEF OCCUPANCY (IGNORING CORE) - --- ---- --------- --------- ----- - 1 0.955895 222222000000 - 2 -0.165224 222220200000 - ...... END OF CI-MATRIX DIAGONALIZATION ...... - STEP CPU TIME = 4.51 TOTAL CPU TIME = 8.2 ( 0.1 MIN) - TOTAL WALL CLOCK TIME= 8.0 SECONDS, CPU UTILIZATION IS 102.38% - - ------------------------------------- - 2-PARTICLE DENSITY MATRIX CALCULATION - ------------------------------------- - 2 BODY DENSITY IS AN AVERAGE OF 1 STATE(S). - STATE WEIGHT ENERGY - 1 1.000000 -78.1774018525 - 8445070 -DM2- LOOPS WERE GENERATED - 8445070 WERE CREATED BY THE LOOP-DRIVEN ALGORITHM - 0 WERE CREATED IMPLICITLY - 1 RECORDS OF LENGTH600000 WRITTEN TO FILE 15 - ...... END OF 2-PARTICLE DENSITY MATRIX CALCULATION ...... - STEP CPU TIME = 3.05 TOTAL CPU TIME = 11.2 ( 0.2 MIN) - TOTAL WALL CLOCK TIME= 11.0 SECONDS, CPU UTILIZATION IS 102.18% - - ---------------------------------- - 2-PARTICLE DENSITY MATRIX LABELING - ---------------------------------- - 646841 WORDS NEEDED TO LABEL DM2 MATRIX - 1 RECORDS OF LENGTH600000 READ FROM FILE 15 - 1 RECORDS OF LENGTH 15000 WRITTEN TO FILE 16 - ...... END OF 2-PARTICLE DENSITY MATRIX LABELING ...... - STEP CPU TIME = 0.08 TOTAL CPU TIME = 11.3 ( 0.2 MIN) - TOTAL WALL CLOCK TIME= 11.0 SECONDS, CPU UTILIZATION IS 102.91% - - -------------- - -DM2- ORDERING - -------------- - 33160 WORDS NEEDED ( 2757400 AVAILABLE) TO ORDER DM2 IN MEMORY - CHOOSING IN MEMORY ORDERING... - 1 RECORDS OF LENGTH 15000 READ FROM FILE 16 - 533 DM2 VALUES IN 1 RECORDS OF LENGTH 15000 WRITTEN TO FILE 15 - ...... END OF -DM2- ORDERING ...... - STEP CPU TIME = 0.00 TOTAL CPU TIME = 11.3 ( 0.2 MIN) - TOTAL WALL CLOCK TIME= 11.0 SECONDS, CPU UTILIZATION IS 102.91% - - -------------------------------- ----------------------------- - MCHF NEWTON-RAPHSON OPTIMIZATION CODE WRITTEN BY MICHEL DUPUIS - -------------------------------- ----------------------------- - FORMING FOCK OPERATOR OVER ACTIVE ORBITAL DENSITY, MEMORY= 43175 - STEP CPU TIME = 0.00 TOTAL CPU TIME = 11.3 ( 0.2 MIN) - TOTAL WALL CLOCK TIME= 11.0 SECONDS, CPU UTILIZATION IS 102.91% - MEMORY DEMAND FOR 2 ELECTRON NTN-RPH CONTRIBUTIONS - METHOD=DM2 NEEDS 151452 WORDS - METHOD=TEI NEEDS 43413 WORDS - TOTAL AVAILABLE MEMORY IS 2757400 WORDS - CHOOSING DM2 DRIVEN METHOD... - FORMING -LGR- + -COU- + -EXC- FROM (IJ//KL) INTEGRALS - STEP CPU TIME = 0.02 TOTAL CPU TIME = 11.3 ( 0.2 MIN) - TOTAL WALL CLOCK TIME= 11.0 SECONDS, CPU UTILIZATION IS 103.09% - FORMING -LGR- + -COU- + -EXC- FROM (AJ//KL) INTEGRALS - STEP CPU TIME = 0.00 TOTAL CPU TIME = 11.3 ( 0.2 MIN) - TOTAL WALL CLOCK TIME= 11.0 SECONDS, CPU UTILIZATION IS 103.09% - FORMING -COU- FROM (AB//KL) INTEGRALS - STEP CPU TIME = 0.01 TOTAL CPU TIME = 11.4 ( 0.2 MIN) - TOTAL WALL CLOCK TIME= 11.0 SECONDS, CPU UTILIZATION IS 103.18% - FORMING -EXC- FROM (AJ//BL) INTEGRALS - ..... DONE WITH 2 ELECTRON CONTRIBUTIONS ..... - STEP CPU TIME = 0.00 TOTAL CPU TIME = 11.4 ( 0.2 MIN) - TOTAL WALL CLOCK TIME= 11.0 SECONDS, CPU UTILIZATION IS 103.18% - ..... DONE WITH 1 ELECTRON CONTRIBUTIONS ..... - STEP CPU TIME = 0.00 TOTAL CPU TIME = 11.4 ( 0.2 MIN) - TOTAL WALL CLOCK TIME= 11.0 SECONDS, CPU UTILIZATION IS 103.18% - NUMBER OF INDEPENDENT ORBITAL ROTATION PARAMETERS = 96 - ..... DONE SOLVING NEWTON-RAPHSON EQUATIONS ..... - STEP CPU TIME = 0.00 TOTAL CPU TIME = 11.4 ( 0.2 MIN) - TOTAL WALL CLOCK TIME= 11.0 SECONDS, CPU UTILIZATION IS 103.18% - ..... DONE WITH NTN-RPH ORBITAL ROTATIONS ..... - STEP CPU TIME = 0.00 TOTAL CPU TIME = 11.4 ( 0.2 MIN) - TOTAL WALL CLOCK TIME= 11.0 SECONDS, CPU UTILIZATION IS 103.18% - MAXIMUM MEMORY USED BY NTN-RPH CODE WAS 151452 WORDS. - - ITER TOTAL ENERGY DEL(E) LAGRANGIAN ASYMMETRY SQCDF MICIT DAMP - 1 -78.177401852 -0.177401852 0.013301 16 8 6.199E-02 1 0.0000 - 2 -78.182235458 -0.004833605 0.003629 15 10 1.634E-02 1 0.0000 - 3 -78.183098645 -0.000863187 0.001770 15 10 3.709E-03 1 0.0000 - 4 -78.183279442 -0.000180798 0.000817 15 10 7.842E-04 1 0.0000 - 5 -78.183316905 -0.000037463 0.000371 15 10 1.617E-04 1 0.0000 - 6 -78.183324575 -0.000007670 0.000167 15 10 3.292E-05 1 0.0000 - 7 -78.183326134 -0.000001559 0.000075 15 10 6.672E-06 1 0.0000 - 8 -78.183326450 -0.000000317 0.000034 15 10 1.360E-06 1 0.0000 - 9 -78.183326515 -0.000000064 0.000015 15 10 2.731E-07 1 0.0000 - 10 -78.183326528 -0.000000013 0.000007 15 10 5.428E-08 1 0.0000 - 11 -78.183326528 0.000000000 0.000007 15 10 5.419E-08 1 0.0000 - - -------------------- - LAGRANGIAN CONVERGED - -------------------- - - FINAL MCSCF ENERGY IS -78.1833265277 AFTER 11 ITERATIONS - - -MCCI- BASED ON OPTIMIZED ORBITALS - ---------------------------------- - - PLEASE NOTE: IF THE ACTIVE ORBITALS ARE CANONICALIZED BELOW, - THE FOLLOWING CI EXPANSION COEFFICIENTS AND THE DENSITY DO NOT - CORRESPOND TO THE PRINTED ORBITALS. THE PRINTED EXPANSIONS MATCH - THE ORBITALS USED DURING THE LAST ITERATION. IF YOU WISH TO SEE - CI EXPANSIONS BASED ON THE CANONICAL (OR NATURAL) ORBITALS, YOU - MUST RUN A CI CALCULATION WITH THAT ORBITAL CHOICE READ IN $VEC. - - STATE # 1 ENERGY = -78.183326528 - - CSF COEF OCCUPANCY (IGNORING CORE) - --- ---- --------- --------- ----- - 1 0.956354 222222000000 - 2 -0.161720 222220200000 - 99 0.059427 221122010001 - 1865 0.059130 122221101000 - 7976 0.050329 212221100100 - - DENSITY MATRIX OVER ACTIVE MO-S - - 1 2 3 4 5 - - 1 1.9850278 - 2 0.0000000 1.9799680 - 3 0.0000000 0.0000000 1.9786578 - 4 0.0000000 0.0000000 0.0000000 1.9767440 - 5 0.0008844 0.0000000 0.0000000 0.0000000 1.9756075 - 6 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 7 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 8 0.0000000 0.0000000 -0.0043281 0.0000000 0.0000000 - 9 0.0000000 -0.0030251 0.0000000 0.0000000 0.0000000 - 10 -0.0033715 0.0000000 0.0000000 0.0000000 0.0032124 - 11 0.0000000 0.0052563 0.0000000 0.0000000 0.0000000 - 12 0.0000000 0.0000000 0.0000000 -0.0037001 0.0000000 - - 6 7 8 9 10 - - 6 1.9268860 - 7 0.0000000 0.0741185 - 8 0.0000000 0.0000000 0.0208268 - 9 0.0000000 0.0000000 0.0000000 0.0216897 - 10 0.0000000 0.0000000 0.0000000 0.0000000 0.0219848 - 11 0.0000000 0.0000000 0.0000000 -0.0021409 0.0000000 - 12 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - - 11 12 - - 11 0.0196311 - 12 0.0000000 0.0188580 - - FORMING THE "STANDARD FOCK OPERATOR" USING INTEGRALS FROM DISK... - 2 FILLED, 12 ACTIVE, AND 34 VIRTUAL ORBITALS WILL BE CANONICALIZED - - ---------------------- - MCSCF NATURAL ORBITALS - ---------------------- - - 1 2 3 4 5 - - -11.2050 -11.2037 1.9851 1.9800 1.9787 - - 1 C 1 S 0.708420 0.709005 -0.016392 0.005819 0.000000 - 2 C 1 S 0.001130 0.001795 0.301596 -0.240725 0.000000 - 3 C 1 S -0.005416 -0.007691 0.186258 -0.147995 0.000000 - 4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 - 5 C 1 Y 0.000000 0.000000 0.000000 0.000000 -0.316345 - 6 C 1 Z 0.001638 0.001143 0.107344 0.161832 0.000000 - 7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 - 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47 H 6 S 0.000000 0.472377 -0.242604 0.329133 -0.251517 - 48 H 6 X 0.541609 0.000000 0.000000 0.000000 0.000000 - 49 H 6 Y 0.000000 -0.426145 0.443579 -0.655170 0.625004 - 50 H 6 Z 0.000000 -0.491634 -0.392375 0.145093 0.567877 - - 46 47 48 - 2.7688 3.0929 3.3576 - B2U B1U B3G - 1 C 1 S 0.000000 -0.069160 0.000000 - 2 C 1 S 0.000000 0.013288 0.000000 - 3 C 1 S 0.000000 3.140891 0.000000 - 4 C 1 X 0.000000 0.000000 0.000000 - 5 C 1 Y 0.990117 0.000000 -0.481746 - 6 C 1 Z 0.000000 -0.660012 0.000000 - 7 C 1 X 0.000000 0.000000 0.000000 - 8 C 1 Y 0.663501 0.000000 -0.643010 - 9 C 1 Z 0.000000 0.649189 0.000000 - 10 C 1 XX 0.000000 -0.733310 0.000000 - 11 C 1 YY 0.000000 1.273851 0.000000 - 12 C 1 ZZ 0.000000 -0.540542 0.000000 - 13 C 1 XY 0.000000 0.000000 0.000000 - 14 C 1 XZ 0.000000 0.000000 0.000000 - 15 C 1 YZ -0.775942 0.000000 1.954325 - 16 C 2 S 0.000000 0.069160 0.000000 - 17 C 2 S 0.000000 -0.013288 0.000000 - 18 C 2 S 0.000000 -3.140891 0.000000 - 19 C 2 X 0.000000 0.000000 0.000000 - 20 C 2 Y 0.990117 0.000000 0.481746 - 21 C 2 Z 0.000000 -0.660012 0.000000 - 22 C 2 X 0.000000 0.000000 0.000000 - 23 C 2 Y 0.663501 0.000000 0.643010 - 24 C 2 Z 0.000000 0.649189 0.000000 - 25 C 2 XX 0.000000 0.733310 0.000000 - 26 C 2 YY 0.000000 -1.273851 0.000000 - 27 C 2 ZZ 0.000000 0.540542 0.000000 - 28 C 2 XY 0.000000 0.000000 0.000000 - 29 C 2 XZ 0.000000 0.000000 0.000000 - 30 C 2 YZ 0.775942 0.000000 1.954325 - 31 H 3 S 0.793253 0.973222 1.122469 - 32 H 3 S 0.456603 0.262022 0.188651 - 33 H 3 X 0.000000 0.000000 0.000000 - 34 H 3 Y 0.716894 0.423840 0.776854 - 35 H 3 Z -0.434061 -0.713432 -0.079087 - 36 H 4 S -0.793253 -0.973222 1.122469 - 37 H 4 S -0.456603 -0.262022 0.188651 - 38 H 4 X 0.000000 0.000000 0.000000 - 39 H 4 Y 0.716894 0.423840 -0.776854 - 40 H 4 Z -0.434061 -0.713432 0.079087 - 41 H 5 S 0.793253 -0.973222 -1.122469 - 42 H 5 S 0.456603 -0.262022 -0.188651 - 43 H 5 X 0.000000 0.000000 0.000000 - 44 H 5 Y 0.716894 -0.423840 -0.776854 - 45 H 5 Z 0.434061 -0.713432 -0.079087 - 46 H 6 S -0.793253 0.973222 -1.122469 - 47 H 6 S -0.456603 0.262022 -0.188651 - 48 H 6 X 0.000000 0.000000 0.000000 - 49 H 6 Y 0.716894 -0.423840 0.776854 - 50 H 6 Z 0.434061 -0.713432 0.079087 - .....DONE WITH MCSCF ITERATIONS..... - STEP CPU TIME = 80.44 TOTAL CPU TIME = 91.8 ( 1.5 MIN) - TOTAL WALL CLOCK TIME= 92.0 SECONDS, CPU UTILIZATION IS 99.77% - - ---------------------------------------------------------------- - PROPERTY VALUES FOR THE MCSCF SELF-CONSISTENT FIELD WAVEFUNCTION - ---------------------------------------------------------------- - - ----------------- - ENERGY COMPONENTS - ----------------- - - WAVEFUNCTION NORMALIZATION = 1.0000000000 - - ONE ELECTRON ENERGY = -169.9839524576 - TWO ELECTRON ENERGY = 58.5017601849 - NUCLEAR REPULSION ENERGY = 33.2988657450 - ------------------ - TOTAL ENERGY = -78.1833265277 - - ELECTRON-ELECTRON POTENTIAL ENERGY = 58.5017601849 - NUCLEUS-ELECTRON POTENTIAL ENERGY = -248.2076654260 - NUCLEUS-NUCLEUS POTENTIAL ENERGY = 33.2988657450 - ------------------ - TOTAL POTENTIAL ENERGY = -156.4070394960 - TOTAL KINETIC ENERGY = 78.2237129683 - VIRIAL RATIO (V/T) = 1.9994837059 - - --------------------------------------- - MULLIKEN AND LOWDIN POPULATION ANALYSES - --------------------------------------- - - MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL - - 1 2 3 4 5 - - 2.000000 2.000000 1.985115 1.979987 1.978667 - - 1 1.000262 1.000416 0.803343 0.556899 0.555488 - 2 1.000262 1.000416 0.803343 0.556899 0.555488 - 3 -0.000131 -0.000208 0.094607 0.216547 0.216923 - 4 -0.000131 -0.000208 0.094607 0.216547 0.216923 - 5 -0.000131 -0.000208 0.094607 0.216547 0.216923 - 6 -0.000131 -0.000208 0.094607 0.216547 0.216923 - - 6 7 8 9 10 - - 1.976751 1.975532 1.926886 0.074118 0.023021 - - 1 0.407342 0.710481 0.953658 0.036854 0.007444 - 2 0.407342 0.710481 0.953658 0.036854 0.007444 - 3 0.290517 0.138642 0.004893 0.000103 0.002033 - 4 0.290517 0.138642 0.004893 0.000103 0.002033 - 5 0.290517 0.138642 0.004893 0.000103 0.002033 - 6 0.290517 0.138642 0.004893 0.000103 0.002033 - - 11 12 13 14 - - 0.021974 0.020817 0.018851 0.018281 - - 1 0.005743 0.005054 0.005880 0.007616 - 2 0.005743 0.005054 0.005880 0.007616 - 3 0.002622 0.002677 0.001773 0.000762 - 4 0.002622 0.002677 0.001773 0.000762 - 5 0.002622 0.002677 0.001773 0.000762 - 6 0.002622 0.002677 0.001773 0.000762 - WARNING! MCSCF POPULATIONS SHOWN ABOVE ARE FOR THE NATURAL ORBITALS. - IGNORE THE ABOVE DATA FOR MCSCF FUNCTIONS WHICH ARE NOT OF -FORS- TYPE. - THE FOLLOWING POPULATIONS ARE CORRECT FOR ANY MCSCF WAVEFUNCTION. - - ----- POPULATIONS IN EACH AO ----- - MULLIKEN LOWDIN - 1 C 1 S 2.00424 1.86907 - 2 C 1 S 0.67037 0.48438 - 3 C 1 S 0.42291 0.28853 - 4 C 1 X 0.55994 0.50431 - 5 C 1 Y 0.70649 0.61922 - 6 C 1 Z 0.76140 0.67140 - 7 C 1 X 0.41932 0.43846 - 8 C 1 Y 0.23999 0.40303 - 9 C 1 Z 0.21825 0.32882 - 10 C 1 XX 0.01143 0.08764 - 11 C 1 YY 0.00361 0.16969 - 12 C 1 ZZ 0.00000 0.18849 - 13 C 1 XY 0.01125 0.00000 - 14 C 1 XZ 0.02728 0.02327 - 15 C 1 YZ 0.00000 0.07748 - 16 C 2 S 2.00424 1.86907 - 17 C 2 S 0.67037 0.48438 - 18 C 2 S 0.42291 0.28853 - 19 C 2 X 0.55994 0.50431 - 20 C 2 Y 0.70649 0.61922 - 21 C 2 Z 0.76140 0.67140 - 22 C 2 X 0.41932 0.43846 - 23 C 2 Y 0.23999 0.40303 - 24 C 2 Z 0.21825 0.32882 - 25 C 2 XX 0.01143 0.08764 - 26 C 2 YY 0.00361 0.16969 - 27 C 2 ZZ 0.00000 0.18849 - 28 C 2 XY 0.01125 0.00000 - 29 C 2 XZ 0.02728 0.02327 - 30 C 2 YZ 0.00000 0.07748 - 31 H 3 S 0.75965 0.59924 - 32 H 3 S 0.18386 0.25147 - 33 H 3 X 0.00500 0.01723 - 34 H 3 Y 0.01524 0.03505 - 35 H 3 Z 0.00801 0.02013 - 36 H 4 S 0.75965 0.59924 - 37 H 4 S 0.18386 0.25147 - 38 H 4 X 0.00500 0.01723 - 39 H 4 Y 0.01524 0.03505 - 40 H 4 Z 0.00801 0.02013 - 41 H 5 S 0.75965 0.59924 - 42 H 5 S 0.18386 0.25147 - 43 H 5 X 0.00500 0.01723 - 44 H 5 Y 0.01524 0.03505 - 45 H 5 Z 0.00801 0.02013 - 46 H 6 S 0.75965 0.59924 - 47 H 6 S 0.18386 0.25147 - 48 H 6 X 0.00500 0.01723 - 49 H 6 Y 0.01524 0.03505 - 50 H 6 Z 0.00801 0.02013 - - ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- - (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) - - 1 2 3 4 5 - - 1 4.6670604 - 2 0.6664157 4.6670604 - 3 -0.0248319 0.3863338 0.6556035 - 4 0.3863338 -0.0248319 0.0070916 0.6556035 - 5 0.3863338 -0.0248319 -0.0121311 -0.0403058 0.6556035 - 6 -0.0248319 0.3863338 -0.0403058 -0.0121311 0.0070916 - - 6 - - 6 0.6556035 - - TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS - ATOM MULL.POP. CHARGE LOW.POP. CHARGE - 1 C1 6.056480 -0.056480 6.153783 -0.153783 - 2 C1 6.056480 -0.056480 6.153783 -0.153783 - 3 H1 0.971760 0.028240 0.923109 0.076891 - 4 H1 0.971760 0.028240 0.923109 0.076891 - 5 H1 0.971760 0.028240 0.923109 0.076891 - 6 H1 0.971760 0.028240 0.923109 0.076891 - - MULLIKEN SPHERICAL HARMONIC POPULATIONS - ATOM S P D F G H I TOTAL - 1 C1 3.10 2.91 0.05 0.00 0.00 0.00 0.00 6.06 - 2 C1 3.10 2.91 0.05 0.00 0.00 0.00 0.00 6.06 - 3 H1 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.97 - 4 H1 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.97 - 5 H1 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.97 - 6 H1 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.97 - - --------------------- - ELECTROSTATIC MOMENTS - --------------------- - - POINT 1 X Y Z (BOHR) CHARGE - 0.000000 0.000000 0.000000 0.00 (A.U.) - DX DY DZ /D/ (DEBYE) - 0.000000 0.000000 0.000000 0.000000 - ...... END OF PROPERTY EVALUATION ...... - STEP CPU TIME = 0.02 TOTAL CPU TIME = 91.8 ( 1.5 MIN) - TOTAL WALL CLOCK TIME= 92.0 SECONDS, CPU UTILIZATION IS 99.79% - 2050018 WORDS OF DYNAMIC MEMORY USED - EXECUTION OF GAMESS TERMINATED NORMALLY Mon Dec 15 17:18:43 2014 - - ---------------------------------------- - CPU timing information for all processes - ======================================== - 0: 82.037528 + 9.801509 = 91.839037 - 1: 47.519775 + 45.931017 = 93.450792 - ---------------------------------------- - DDI: 1128 bytes (0.0 MB / 0 MWords) used by master data server. ------ accounting info ----- -Mon Dec 15 17:18:45 CET 2014 -Files used on the master node lpqsv7.ups-tlse.fr were: --rw-r--r-- 1 giner users 51403 Dec 15 17:18 /tmp/ethylen.CAS1212.dat --rw-r--r-- 1 giner users 40223 Dec 15 17:17 /tmp/ethylen.CAS1212.F05 --rw-r--r-- 1 giner users 1800160 Dec 15 17:17 /tmp/ethylen.CAS1212.F08 --rw-r--r-- 1 giner users 550256 Dec 15 17:18 /tmp/ethylen.CAS1212.F09 --rw-r--r-- 1 giner users 4711680 Dec 15 17:18 /tmp/ethylen.CAS1212.F10 --rw-r--r-- 1 giner users 558760 Dec 15 17:17 /tmp/ethylen.CAS1212.F11 --rw-r--r-- 1 giner users 234176 Dec 15 17:18 /tmp/ethylen.CAS1212.F12 --rw-r--r-- 1 giner users 4800008 Dec 15 17:18 /tmp/ethylen.CAS1212.F14 --rw-r--r-- 1 giner users 180864 Dec 15 17:18 /tmp/ethylen.CAS1212.F15 --rw-r--r-- 1 giner users 38016 Dec 15 17:18 /tmp/ethylen.CAS1212.F16 -129.926u 55.923s 1:34.59 196.4% 0+0k 0+3555200io 0pf+0w

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Please source quantum_package.rc") -endif - -include Makefile.config - -ALL_MODULES=$(shell cat NEEDED_MODULES) -EZFIO_DIR=$(QPACKAGE_ROOT)/EZFIO -EZFIO=$(EZFIO_DIR)/lib/libezfio_irp.a - -.PHONY: $(ALL_MODULES) ezfio - - -default: ezfio - $(QPACKAGE_ROOT)/scripts/module/build_modules.sh $(ALL_MODULES) - -veryclean: - $(QPACKAGE_ROOT)/scripts/module/clean_modules.sh $(ALL_MODULES) - -$(ALL_MODULES): ezfio - $(QPACKAGE_ROOT)/scripts/module/build_modules.sh $@ - -# Define the EZFIO rules -$(EZFIO): $(wildcard $(QPACKAGE_ROOT)/src/*/*.ezfio_config) $(wildcard $(QPACKAGE_ROOT)/src/*/EZFIO.cfg) - $(QPACKAGE_ROOT)/scripts/ezfio_interface/prepare_ezfio.sh - cd $(EZFIO_DIR);\ - export FC="$(FC)" ; export FCFLAGS="$(FCFLAGS)" ; export IRPF90="$(IRPF90)" ;\ - $(MAKE) ;\ - $(MAKE) Python - -ezfio: $(EZFIO) - -# Frequent typos -clena: clean -veryclena: veryclean - diff --git a/src/Makefile.common b/src/Makefile.common deleted file mode 100644 index f0a60504..00000000 --- a/src/Makefile.common +++ /dev/null @@ -1 +0,0 @@ -include irpf90.make diff --git a/src/Makefile.config.example b/src/Makefile.config.example deleted file mode 100644 index fe6cee8b..00000000 --- a/src/Makefile.config.example +++ /dev/null @@ -1,32 +0,0 @@ -OPENMP =1 -PROFILE =0 -DEBUG = 0 - -IRPF90_FLAGS+= --align=32 -FC = ifort -g -FCFLAGS= -FCFLAGS+= -xHost -#FCFLAGS+= -xAVX -FCFLAGS+= -O2 -FCFLAGS+= -ip -FCFLAGS+= -opt-prefetch -FCFLAGS+= -ftz -MKL=-mkl=parallel - -ifeq ($(PROFILE),1) -FC += -p -g -CXX += -pg -endif - -ifeq ($(OPENMP),1) -FC += -openmp -IRPF90_FLAGS += --openmp -CXX += -fopenmp -endif - -ifeq ($(DEBUG),1) -FC += -C -traceback -fpe0 -FCFLAGS+= -axSSE2 -IRPF90_FLAGS += -a -#FCFLAGS =-O0 -endif diff --git a/src/Makefile.config.gfortran b/src/Makefile.config.gfortran deleted file mode 100644 index b4421899..00000000 --- a/src/Makefile.config.gfortran +++ /dev/null @@ -1,26 +0,0 @@ -OPENMP =1 -PROFILE =0 -DEBUG = 0 - -IRPF90_FLAGS= -FC = gfortran -ffree-line-length-none -march=native -FCFLAGS= -ffast-math -FCFLAGS+= -Ofast -MKL=-lblas -llapack -# Uncomment to use gfortan with MKL -#MKL=-L /opt/intel/composerxe/mkl/lib/intel64/ -lmkl_gf_lp64 -lmkl_core -lmkl_gnu_thread -fopenmp - -ifeq ($(PROFILE),1) -FC += -p -g -CXX += -pg -endif - -ifeq ($(OPENMP),1) -FC += -fopenmp -IRPF90_FLAGS += --openmp -endif - -ifeq ($(DEBUG),1) -FCFLAGS = -fcheck=all -#FCFLAGS =-O0 -endif diff --git a/src/Molden/.gitignore b/src/Molden/.gitignore new file mode 100644 index 00000000..71247b95 --- /dev/null +++ b/src/Molden/.gitignore @@ -0,0 +1,20 @@ +# +# Do not modify this file. Add your ignored files to the gitignore +# (without the dot at the beginning) file. +# +IRPF90_temp +IRPF90_man +irpf90.make +tags +Makefile.depend +irpf90_entities +build.ninja +.ninja_log +.ninja_deps +AOs +MOs +Electrons +Utils +Nuclei +Ezfio_files +print_mo diff --git a/src/Molden/README.rst b/src/Molden/README.rst index 741557af..05fb8b4a 100644 --- a/src/Molden/README.rst +++ b/src/Molden/README.rst @@ -31,7 +31,7 @@ Needed Modules .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. -.. image:: tree_dependancy.png +.. image:: tree_dependency.png * `MOs `_ * `Utils `_ diff --git a/src/Molden/tree_dependancy.png b/src/Molden/tree_dependency.png similarity index 100% rename from src/Molden/tree_dependancy.png rename to src/Molden/tree_dependency.png diff --git a/src/Nuclei/.gitignore b/src/Nuclei/.gitignore new file mode 100644 index 00000000..955ad80c --- /dev/null +++ b/src/Nuclei/.gitignore @@ -0,0 +1,13 @@ +# +# Do not modify this file. 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