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. 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 diff --git a/src/AOs/tree_dependancy.png b/src/AOs/tree_dependancy.png deleted file mode 100644 index 41a281a5..00000000 Binary files a/src/AOs/tree_dependancy.png and /dev/null differ diff --git a/src/ASSUMPTIONS.rst b/src/ASSUMPTIONS.rst deleted file mode 100644 index e69de29b..00000000 diff --git a/src/Bitmask/.gitignore b/src/Bitmask/.gitignore new file mode 100644 index 00000000..955ad80c --- /dev/null +++ b/src/Bitmask/.gitignore @@ -0,0 +1,13 @@ +# +# 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 diff --git a/src/Bitmask/tree_dependancy.png b/src/Bitmask/tree_dependancy.png deleted file mode 100644 index 0eb69ca7..00000000 Binary files a/src/Bitmask/tree_dependancy.png and /dev/null differ diff --git a/src/CAS_SD/.gitignore b/src/CAS_SD/.gitignore new file mode 100644 index 00000000..7f8eb5f0 --- /dev/null +++ b/src/CAS_SD/.gitignore @@ -0,0 +1,32 @@ +# +# 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 +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 .. 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/CAS_SD/tree_dependancy.png b/src/CAS_SD/tree_dependancy.png deleted file mode 100644 index bd68d477..00000000 Binary files a/src/CAS_SD/tree_dependancy.png and /dev/null differ diff --git a/src/CAS_SD/tree_dependency.png b/src/CAS_SD/tree_dependency.png new file mode 100644 index 00000000..0ffceb95 Binary files /dev/null and b/src/CAS_SD/tree_dependency.png differ diff --git a/src/CID/.gitignore b/src/CID/.gitignore new file mode 100644 index 00000000..2baec9eb --- /dev/null +++ b/src/CID/.gitignore @@ -0,0 +1,30 @@ +# +# 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 +Pseudo +Integrals_Monoelec +Bitmask +Integrals_Bielec +AOs +Selectors_full +MOs +Hartree_Fock +Determinants +Electrons +Utils +Nuclei +MOGuess +SingleRefMethod +Ezfio_files +cid +cid_lapack diff --git a/src/CID/tree_dependancy.png b/src/CID/tree_dependancy.png deleted file mode 100644 index 0e95f33d..00000000 Binary files a/src/CID/tree_dependancy.png and /dev/null differ diff --git a/src/CID_SC2_selected/.gitignore b/src/CID_SC2_selected/.gitignore new file mode 100644 index 00000000..6e8f2ab1 --- /dev/null +++ b/src/CID_SC2_selected/.gitignore @@ -0,0 +1,35 @@ +# +# 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 +CID_selected +Pseudo +Integrals_Monoelec +Bitmask +CID +Integrals_Bielec +CISD_selected +AOs +Selectors_full +MOs +Hartree_Fock +Perturbation +CISD +Determinants +Electrons +Utils +Properties +Nuclei +MOGuess +SingleRefMethod +Ezfio_files +cid_sc2_selection diff --git a/src/CID_SC2_selected/README.rst b/src/CID_SC2_selected/README.rst index b2f9239c..1bbb52b1 100644 --- a/src/CID_SC2_selected/README.rst +++ b/src/CID_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 * `CID_selected `_ diff --git a/src/CID_SC2_selected/tree_dependancy.png b/src/CID_SC2_selected/tree_dependancy.png deleted file mode 100644 index 688bd413..00000000 Binary files a/src/CID_SC2_selected/tree_dependancy.png and /dev/null differ diff --git a/src/CID_SC2_selected/tree_dependency.png b/src/CID_SC2_selected/tree_dependency.png new file mode 100644 index 00000000..99ca2ed2 Binary files /dev/null and b/src/CID_SC2_selected/tree_dependency.png differ diff --git a/src/CID_selected/.gitignore b/src/CID_selected/.gitignore new file mode 100644 index 00000000..7b859906 --- /dev/null +++ b/src/CID_selected/.gitignore @@ -0,0 +1,33 @@ +# +# 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 +Pseudo +Integrals_Monoelec +Bitmask +CID +Integrals_Bielec +AOs +Selectors_full +MOs +Hartree_Fock +Perturbation +CISD +Determinants +Electrons +Utils +Properties +Nuclei +MOGuess +SingleRefMethod +Ezfio_files +cid_selection diff --git a/src/CID_selected/tree_dependancy.png b/src/CID_selected/tree_dependancy.png deleted file mode 100644 index 01673a75..00000000 Binary files a/src/CID_selected/tree_dependancy.png and /dev/null differ diff --git a/src/CIS/.gitignore b/src/CIS/.gitignore new file mode 100644 index 00000000..cb171efd --- /dev/null +++ b/src/CIS/.gitignore @@ -0,0 +1,30 @@ +# +# 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 +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 5ca9a22a..00000000 Binary files a/src/CIS/tree_dependancy.png and /dev/null differ diff --git a/src/CIS/tree_dependency.png b/src/CIS/tree_dependency.png new file mode 100644 index 00000000..2545ea7a Binary files /dev/null and b/src/CIS/tree_dependency.png differ diff --git a/src/CISD/.gitignore b/src/CISD/.gitignore new file mode 100644 index 00000000..31d392bd --- /dev/null +++ b/src/CISD/.gitignore @@ -0,0 +1,30 @@ +# +# 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 +Pseudo +Integrals_Monoelec +Bitmask +Integrals_Bielec +AOs +Selectors_full +MOs +Hartree_Fock +Determinants +Electrons +Utils +Nuclei +MOGuess +SingleRefMethod +Ezfio_files +cisd_lapack +cisd diff --git a/src/CISD/tree_dependancy.png b/src/CISD/tree_dependancy.png deleted file mode 100644 index 31a6d3a6..00000000 Binary files a/src/CISD/tree_dependancy.png and /dev/null differ diff --git a/src/CISD_SC2_selected/.gitignore b/src/CISD_SC2_selected/.gitignore new file mode 100644 index 00000000..db8abe23 --- /dev/null +++ b/src/CISD_SC2_selected/.gitignore @@ -0,0 +1,33 @@ +# +# 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 +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 3f67037a..00000000 Binary files a/src/CISD_SC2_selected/tree_dependancy.png and /dev/null differ diff --git a/src/CISD_SC2_selected/tree_dependency.png b/src/CISD_SC2_selected/tree_dependency.png new file mode 100644 index 00000000..f0511286 Binary files /dev/null and b/src/CISD_SC2_selected/tree_dependency.png differ diff --git a/src/CISD_selected/.gitignore b/src/CISD_selected/.gitignore new file mode 100644 index 00000000..fa91c1d7 --- /dev/null +++ b/src/CISD_selected/.gitignore @@ -0,0 +1,32 @@ +# +# 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 +Pseudo +Integrals_Monoelec +Bitmask +Integrals_Bielec +AOs +Selectors_full +MOs +Hartree_Fock +Perturbation +CISD +Determinants +Electrons +Utils +Properties +Nuclei +MOGuess +SingleRefMethod +Ezfio_files +cisd_selection diff --git a/src/CISD_selected/tree_dependancy.png b/src/CISD_selected/tree_dependancy.png deleted file mode 100644 index a6c1a604..00000000 Binary files a/src/CISD_selected/tree_dependancy.png and /dev/null differ diff --git a/src/DDCI_selected/.gitignore b/src/DDCI_selected/.gitignore new file mode 100644 index 00000000..ec84a605 --- /dev/null +++ b/src/DDCI_selected/.gitignore @@ -0,0 +1,31 @@ +# +# 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 +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 5cba3510..00000000 Binary files a/src/DDCI_selected/tree_dependancy.png and /dev/null differ diff --git a/src/DDCI_selected/tree_dependency.png b/src/DDCI_selected/tree_dependency.png new file mode 100644 index 00000000..9649f376 Binary files /dev/null and b/src/DDCI_selected/tree_dependency.png differ diff --git a/src/DensityMatrix/.gitignore b/src/DensityMatrix/.gitignore new file mode 100644 index 00000000..955ad80c --- /dev/null +++ b/src/DensityMatrix/.gitignore @@ -0,0 +1,13 @@ +# +# 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 diff --git a/src/Determinants/.gitignore b/src/Determinants/.gitignore new file mode 100644 index 00000000..c8587494 --- /dev/null +++ b/src/Determinants/.gitignore @@ -0,0 +1,32 @@ +# +# 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 +Pseudo +Integrals_Monoelec +Bitmask +Integrals_Bielec +AOs +MOs +Electrons +Utils +Nuclei +Ezfio_files +guess_triplet +guess_singlet +truncate_wf +save_natorb +save_for_qmcchem +program_beginer_determinants +save_for_casino +det_svd +guess_doublet diff --git a/src/Determinants/tree_dependancy.png b/src/Determinants/tree_dependancy.png deleted file mode 100644 index 1f56d1ee..00000000 Binary files a/src/Determinants/tree_dependancy.png and /dev/null differ diff --git a/src/Electrons/.gitignore b/src/Electrons/.gitignore new file mode 100644 index 00000000..955ad80c --- /dev/null +++ b/src/Electrons/.gitignore @@ -0,0 +1,13 @@ +# +# 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 diff --git a/src/Electrons/tree_dependancy.png b/src/Electrons/tree_dependancy.png deleted file mode 100644 index 8c7bb855..00000000 Binary files a/src/Electrons/tree_dependancy.png and /dev/null differ diff --git a/src/Ezfio_files/.gitignore b/src/Ezfio_files/.gitignore new file mode 100644 index 00000000..955ad80c --- /dev/null +++ b/src/Ezfio_files/.gitignore @@ -0,0 +1,13 @@ +# +# 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 diff --git a/src/Ezfio_files/tree_dependancy.png b/src/Ezfio_files/tree_dependancy.png deleted file mode 100644 index 4b0b9fd0..00000000 Binary files a/src/Ezfio_files/tree_dependancy.png and /dev/null differ diff --git a/src/FCIdump/.gitignore b/src/FCIdump/.gitignore new file mode 100644 index 00000000..a637734f --- /dev/null +++ b/src/FCIdump/.gitignore @@ -0,0 +1,25 @@ +# +# 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 +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 e12a69a9..00000000 Binary files a/src/FCIdump/tree_dependancy.png and /dev/null differ diff --git a/src/FCIdump/tree_dependency.png b/src/FCIdump/tree_dependency.png new file mode 100644 index 00000000..e40f2ae4 Binary files /dev/null and b/src/FCIdump/tree_dependency.png differ diff --git a/src/Full_CI/.gitignore b/src/Full_CI/.gitignore new file mode 100644 index 00000000..df7eac39 --- /dev/null +++ b/src/Full_CI/.gitignore @@ -0,0 +1,34 @@ +# +# 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 +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 237d40ab..00000000 Binary files a/src/Full_CI/tree_dependancy.png and /dev/null differ diff --git a/src/Full_CI/tree_dependency.png b/src/Full_CI/tree_dependency.png new file mode 100644 index 00000000..b10021d4 Binary files /dev/null and b/src/Full_CI/tree_dependency.png differ diff --git a/src/Generators_CAS/.gitignore b/src/Generators_CAS/.gitignore new file mode 100644 index 00000000..955ad80c --- /dev/null +++ b/src/Generators_CAS/.gitignore @@ -0,0 +1,13 @@ +# +# 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 diff --git a/src/Generators_CAS/tree_dependancy.png b/src/Generators_CAS/tree_dependancy.png deleted file mode 100644 index 348e50ca..00000000 Binary files a/src/Generators_CAS/tree_dependancy.png and /dev/null differ diff --git a/src/Generators_full/.gitignore b/src/Generators_full/.gitignore new file mode 100644 index 00000000..955ad80c --- /dev/null +++ b/src/Generators_full/.gitignore @@ -0,0 +1,13 @@ +# +# 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 diff --git a/src/Generators_full/tree_dependancy.png b/src/Generators_full/tree_dependancy.png deleted file mode 100644 index 08fe461a..00000000 Binary files a/src/Generators_full/tree_dependancy.png and /dev/null differ diff --git a/src/Generators_restart/.gitignore b/src/Generators_restart/.gitignore new file mode 100644 index 00000000..955ad80c --- /dev/null +++ b/src/Generators_restart/.gitignore @@ -0,0 +1,13 @@ +# +# 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 diff --git a/src/Hartree_Fock/.gitignore b/src/Hartree_Fock/.gitignore new file mode 100644 index 00000000..0197ab71 --- /dev/null +++ b/src/Hartree_Fock/.gitignore @@ -0,0 +1,26 @@ +# +# 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 +Pseudo +Integrals_Monoelec +Bitmask +Integrals_Bielec +AOs +MOs +Electrons +Utils +Nuclei +MOGuess +Ezfio_files +Huckel_guess +SCF diff --git a/src/Hartree_Fock/tree_dependancy.png b/src/Hartree_Fock/tree_dependancy.png deleted file mode 100644 index 3ba1436b..00000000 Binary files a/src/Hartree_Fock/tree_dependancy.png and /dev/null differ diff --git a/src/Integrals_Bielec/.gitignore b/src/Integrals_Bielec/.gitignore new file mode 100644 index 00000000..955ad80c --- /dev/null +++ b/src/Integrals_Bielec/.gitignore @@ -0,0 +1,13 @@ +# +# 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 diff --git a/src/Integrals_Bielec/tree_dependancy.png b/src/Integrals_Bielec/tree_dependancy.png deleted file mode 100644 index 8ecebb3d..00000000 Binary files a/src/Integrals_Bielec/tree_dependancy.png and /dev/null differ diff --git a/src/Integrals_Monoelec/.gitignore b/src/Integrals_Monoelec/.gitignore new file mode 100644 index 00000000..5cb6d504 --- /dev/null +++ b/src/Integrals_Monoelec/.gitignore @@ -0,0 +1,22 @@ +# +# 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 +Pseudo +AOs +MOs +Electrons +Utils +Nuclei +Ezfio_files +check_orthonormality +save_ortho_mos diff --git a/src/Integrals_Monoelec/tree_dependancy.png b/src/Integrals_Monoelec/tree_dependancy.png deleted file mode 100644 index 628d4ed4..00000000 Binary files a/src/Integrals_Monoelec/tree_dependancy.png and /dev/null differ diff --git a/src/MOGuess/.gitignore b/src/MOGuess/.gitignore new file mode 100644 index 00000000..f87a185b --- /dev/null +++ b/src/MOGuess/.gitignore @@ -0,0 +1,22 @@ +# +# 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 +Pseudo +Integrals_Monoelec +AOs +MOs +Electrons +Utils +Nuclei +Ezfio_files +H_CORE_guess diff --git a/src/MOGuess/tree_dependancy.png b/src/MOGuess/tree_dependancy.png deleted file mode 100644 index 40c35021..00000000 Binary files a/src/MOGuess/tree_dependancy.png and /dev/null differ diff --git a/src/MOs/.gitignore b/src/MOs/.gitignore new file mode 100644 index 00000000..955ad80c --- /dev/null +++ b/src/MOs/.gitignore @@ -0,0 +1,13 @@ +# +# 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 diff --git a/src/MOs/tree_dependancy.png b/src/MOs/tree_dependancy.png deleted file mode 100644 index 276be274..00000000 Binary files a/src/MOs/tree_dependancy.png and /dev/null differ diff --git a/src/MP2/.gitignore b/src/MP2/.gitignore new file mode 100644 index 00000000..999f9390 --- /dev/null +++ b/src/MP2/.gitignore @@ -0,0 +1,31 @@ +# +# 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 +Pseudo +Integrals_Monoelec +Bitmask +Integrals_Bielec +AOs +Selectors_full +MOs +Hartree_Fock +Perturbation +Determinants +Electrons +Utils +Properties +Nuclei +MOGuess +SingleRefMethod +Ezfio_files +mp2 diff --git a/src/MP2/README.rst b/src/MP2/README.rst index 5aba51de..4c871b37 100644 --- a/src/MP2/README.rst +++ b/src/MP2/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/MP2/tree_dependancy.png b/src/MP2/tree_dependancy.png deleted file mode 100644 index 9fb6376d..00000000 Binary files a/src/MP2/tree_dependancy.png and /dev/null differ diff --git a/src/MP2/tree_dependency.png b/src/MP2/tree_dependency.png new file mode 100644 index 00000000..23c7e482 Binary files /dev/null and b/src/MP2/tree_dependency.png differ diff --git a/src/MRCC/.gitignore b/src/MRCC/.gitignore new file mode 100644 index 00000000..d634568f --- /dev/null +++ b/src/MRCC/.gitignore @@ -0,0 +1,31 @@ +# +# 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 +Generators_full +Pseudo +Integrals_Monoelec +Bitmask +Integrals_Bielec +AOs +Selectors_full +MOs +Hartree_Fock +Perturbation +Determinants +Electrons +Utils +Properties +Nuclei +MOGuess +Ezfio_files +mrcc diff --git a/src/MRCC/README.rst b/src/MRCC/README.rst index 297930c1..25560b3a 100644 --- a/src/MRCC/README.rst +++ b/src/MRCC/README.rst @@ -8,7 +8,7 @@ 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/MRCC/tree_dependancy.png b/src/MRCC/tree_dependancy.png deleted file mode 100644 index d2a82da4..00000000 Binary files a/src/MRCC/tree_dependancy.png and /dev/null differ diff --git a/src/MRCC/tree_dependency.png b/src/MRCC/tree_dependency.png new file mode 100644 index 00000000..274963ba Binary files /dev/null and b/src/MRCC/tree_dependency.png differ diff --git a/src/Makefile b/src/Makefile deleted file mode 100644 index 1bb5aa87..00000000 --- a/src/Makefile +++ /dev/null @@ -1,36 +0,0 @@ -ifndef QPACKAGE_ROOT - $(error "QPACKAGE_ROOT is not defined. Please source quantum_package.rc") -endif - -include Makefile.config - -ALL_MODULES=$(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. 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 diff --git a/src/Nuclei/tree_dependancy.png b/src/Nuclei/tree_dependancy.png deleted file mode 100644 index 91922cea..00000000 Binary files a/src/Nuclei/tree_dependancy.png and /dev/null differ diff --git a/src/Perturbation/.gitignore b/src/Perturbation/.gitignore new file mode 100644 index 00000000..955ad80c --- /dev/null +++ b/src/Perturbation/.gitignore @@ -0,0 +1,13 @@ +# +# 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 diff --git a/src/Properties/.gitignore b/src/Properties/.gitignore new file mode 100644 index 00000000..955ad80c --- /dev/null +++ b/src/Properties/.gitignore @@ -0,0 +1,13 @@ +# +# 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 diff --git a/src/Pseudo/.gitignore b/src/Pseudo/.gitignore new file mode 100644 index 00000000..955ad80c --- /dev/null +++ b/src/Pseudo/.gitignore @@ -0,0 +1,13 @@ +# +# 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 diff --git a/src/Pseudo/tree_dependancy.png b/src/Pseudo/tree_dependancy.png deleted file mode 100644 index ce0dbd5b..00000000 Binary files a/src/Pseudo/tree_dependancy.png and /dev/null differ diff --git a/src/Selectors_full/.gitignore b/src/Selectors_full/.gitignore new file mode 100644 index 00000000..955ad80c --- /dev/null +++ b/src/Selectors_full/.gitignore @@ -0,0 +1,13 @@ +# +# 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 diff --git a/src/Selectors_full/tree_dependancy.png b/src/Selectors_full/tree_dependancy.png deleted file mode 100644 index cff76ed3..00000000 Binary files a/src/Selectors_full/tree_dependancy.png and /dev/null differ diff --git a/src/Selectors_no_sorted/.gitignore b/src/Selectors_no_sorted/.gitignore new file mode 100644 index 00000000..955ad80c --- /dev/null +++ b/src/Selectors_no_sorted/.gitignore @@ -0,0 +1,13 @@ +# +# 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 diff --git a/src/SingleRefMethod/.gitignore b/src/SingleRefMethod/.gitignore new file mode 100644 index 00000000..955ad80c --- /dev/null +++ b/src/SingleRefMethod/.gitignore @@ -0,0 +1,13 @@ +# +# 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 diff --git a/src/Utils/.gitignore b/src/Utils/.gitignore new file mode 100644 index 00000000..955ad80c --- /dev/null +++ b/src/Utils/.gitignore @@ -0,0 +1,13 @@ +# +# 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 diff --git a/src/Utils/tree_dependancy.png b/src/Utils/tree_dependancy.png deleted file mode 100644 index 68f0c2ca..00000000 Binary files a/src/Utils/tree_dependancy.png and /dev/null differ diff --git a/tests/Ethylen_input_gamess.zip b/tests/Ethylen_input_gamess.zip deleted file mode 100644 index a6a34aac..00000000 Binary files a/tests/Ethylen_input_gamess.zip and /dev/null differ diff --git a/tests/ethylen.CAS1212.gms.out b/tests/ethylen.CAS1212.gms.out deleted file mode 100644 index c9bd4fd1..00000000 --- a/tests/ethylen.CAS1212.gms.out +++ /dev/null @@ -1,2162 +0,0 @@ ------ GAMESS execution script ----- -This job is running on host lpqsv7.ups-tlse.fr -under operating system Linux at Mon Dec 15 17:17:10 CET 2014 -Available scratch disk space (Kbyte units) at beginning of the job is -Filesystem 1K-blocks Used Available Use% Mounted on -/dev/sda1 16126920 9187160 6120560 61% / -/opt/openmpi/bin/mpirun -np 2 /share/apps/gamess//gamess.ifort.x /home/giner/ETHYLENE/CASSCF/cc-pVDZ/GD/ethylen.CAS1212 - ****************************************************** - * GAMESS VERSION = 22 FEB 2006 (R5) * - * FROM IOWA STATE UNIVERSITY * - * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * - * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * - * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * - * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * - * J.COMPUT.CHEM. 14, 1347-1363(1993) * - ***************** AMD 64 BIT VERSION ***************** - - SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY - AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT - CONTRIBUTIONS TO THE CODE: - IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ROB BELL, - PRADIPTA BANDYOPADHYAY, BRETT BODE, GALINA CHABAN, WEI CHEN, - CHEOL HO CHOI, PAUL DAY, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, - MARK FREITAG, KURT GLAESEMANN, GRANT MERRILL, TAKESHI NAGATA, - HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, - LYUDMILA SLIPCHENKO, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB. - - ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: - IOWA STATE UNIVERSITY: JOE IVANIC, KLAUS RUEDENBERG - UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, HARUYUKI NAKANO, TAKAHITO - NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, - KIYOSHI YAGI - UNIVERSITY OF SOUTHERN DENMARK: FRANK JENSEN - UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI - NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER - UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI - UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH - UNIVERSITY OF ALBERTA: MARIUSZ KLOBUKOWSKI - UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN - MIE UNIVERSITY: HIROAKI UMEDA - MICHIGAN STATE UNIVERSITY: - KAROL KOWALSKI, MARTA WLOCH, PIOTR PIECUCH - UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI - FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: - OLIVIER QUINET, BENOIT CHAMPAGNE - UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN - INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA AND SHIGERU NAGASE - UNIVERSITY OF NOTRE DAME: DAN CHIPMAN - KYUSHU UNIVERSITY: - FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI - PENNSYLVANIA STATE UNIVERSITY: - TZVETELIN IORDANOV, CHET SWALINA, SHARON HAMMES-SCHIFFER - - EXECUTION OF GAMESS BEGUN Mon Dec 15 17:17:11 2014 - - ECHO OF THE FIRST FEW INPUT CARDS - - INPUT CARD> $CONTRL - INPUT CARD> EXETYP= RUN - INPUT CARD> COORD= UNIQUE UNITS=ANGS - INPUT CARD> RUNTYP=ENERGY - INPUT CARD> SCFTYP=MCSCF - INPUT CARD> CITYP=NONE - INPUT CARD> MULT= 1 - INPUT CARD> ICHARG= 0 - INPUT CARD> MAXIT=100 - INPUT CARD> ISPHER = 1 - INPUT CARD> QMTTOL = 1.e-12 - INPUT CARD> INTTYP=RYSQUAD - INPUT CARD> GRDTYP=HONDO - INPUT CARD> ITOL=40 - INPUT CARD> ICUT=40 - INPUT CARD> $END - INPUT CARD> - INPUT CARD> $SYSTEM MEMORY=2757400 - INPUT CARD> $END - INPUT CARD> - INPUT CARD> $GUESS - INPUT CARD> GUESS=MOREAD - INPUT CARD> NORB=48 - INPUT CARD> PRTMO=.T. - INPUT CARD> $END - INPUT CARD> NORDER=1 - INPUT CARD> IORDER(3)=7 - INPUT CARD> IORDER(7)=3 - INPUT CARD> IORDER(10)=12 - INPUT CARD> IORDER(12)=10 - INPUT CARD> - INPUT CARD> $SCF - INPUT CARD> DIRSCF=.F. - INPUT CARD> $END - INPUT CARD> - INPUT CARD> $TRANS DIRTRF=.F. $END - INPUT CARD> - INPUT CARD> $MCSCF - INPUT CARD> FOCAS=.F. 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 - 18 C 2 S 0.000000 0.183239 0.666013 0.000000 -0.638553 - 19 C 2 X -0.457936 0.000000 0.000000 0.000000 0.000000 - 20 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000 - 21 C 2 Z 0.000000 0.192970 -0.065742 0.000000 0.473202 - 22 C 2 X 0.460845 0.000000 0.000000 0.000000 0.000000 - 23 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000 - 24 C 2 Z 0.000000 -0.415720 0.142511 0.000000 -0.312722 - 25 C 2 XX 0.000000 0.119639 0.362310 0.000000 -0.177789 - 26 C 2 YY 0.000000 0.293502 -0.304164 0.000000 0.422055 - 27 C 2 ZZ 0.000000 -0.413141 -0.058146 0.000000 -0.244266 - 28 C 2 XY 0.000000 0.000000 0.000000 0.551122 0.000000 - 29 C 2 XZ 0.362496 0.000000 0.000000 0.000000 0.000000 - 30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 - 31 H 3 S 0.000000 -0.009018 -0.160058 0.000000 0.216062 - 32 H 3 S 0.000000 -0.043691 0.058206 0.000000 -0.049129 - 33 H 3 X 0.065420 0.000000 0.000000 -0.127500 0.000000 - 34 H 3 Y 0.000000 -0.037574 -0.044436 0.000000 0.043313 - 35 H 3 Z 0.000000 -0.057753 0.068571 0.000000 -0.118827 - 36 H 4 S 0.000000 -0.009018 -0.160058 0.000000 -0.216062 - 37 H 4 S 0.000000 -0.043691 0.058206 0.000000 0.049129 - 38 H 4 X 0.065420 0.000000 0.000000 0.127500 0.000000 - 39 H 4 Y 0.000000 0.037574 0.044436 0.000000 0.043313 - 40 H 4 Z 0.000000 0.057753 -0.068571 0.000000 -0.118827 - 41 H 5 S 0.000000 -0.009018 -0.160058 0.000000 -0.216062 - 42 H 5 S 0.000000 -0.043691 0.058206 0.000000 0.049129 - 43 H 5 X 0.065420 0.000000 0.000000 -0.127500 0.000000 - 44 H 5 Y 0.000000 -0.037574 -0.044436 0.000000 -0.043313 - 45 H 5 Z 0.000000 0.057753 -0.068571 0.000000 -0.118827 - 46 H 6 S 0.000000 -0.009018 -0.160058 0.000000 0.216062 - 47 H 6 S 0.000000 -0.043691 0.058206 0.000000 -0.049129 - 48 H 6 X 0.065420 0.000000 0.000000 0.127500 0.000000 - 49 H 6 Y 0.000000 0.037574 0.044436 0.000000 -0.043313 - 50 H 6 Z 0.000000 -0.057753 0.068571 0.000000 -0.118827 - - 21 22 23 24 25 - -4.8637 -5.5216 -4.2914 -5.0125 -5.0748 - AU B3U B3G B2G B1U - 1 C 1 S 0.000000 0.000000 0.000000 0.000000 -0.360153 - 2 C 1 S 0.000000 0.000000 0.000000 0.000000 -0.787541 - 3 C 1 S 0.000000 0.000000 0.000000 0.000000 1.295262 - 4 C 1 X 0.000000 0.551858 0.000000 0.565126 0.000000 - 5 C 1 Y 0.000000 0.000000 0.139071 0.000000 0.000000 - 6 C 1 Z 0.000000 0.000000 0.000000 0.000000 -0.781182 - 7 C 1 X 0.000000 -0.415789 0.000000 -0.398069 0.000000 - 8 C 1 Y 0.000000 0.000000 1.053452 0.000000 0.000000 - 9 C 1 Z 0.000000 0.000000 0.000000 0.000000 0.388420 - 10 C 1 XX 0.000000 0.000000 0.000000 0.000000 0.370838 - 11 C 1 YY 0.000000 0.000000 0.000000 0.000000 0.274343 - 12 C 1 ZZ 0.000000 0.000000 0.000000 0.000000 -0.645180 - 13 C 1 XY 0.535856 0.000000 0.000000 0.000000 0.000000 - 14 C 1 XZ 0.000000 -0.410461 0.000000 0.551373 0.000000 - 15 C 1 YZ 0.000000 0.000000 0.569625 0.000000 0.000000 - 16 C 2 S 0.000000 0.000000 0.000000 0.000000 0.360153 - 17 C 2 S 0.000000 0.000000 0.000000 0.000000 0.787541 - 18 C 2 S 0.000000 0.000000 0.000000 0.000000 -1.295262 - 19 C 2 X 0.000000 0.551858 0.000000 -0.565126 0.000000 - 20 C 2 Y 0.000000 0.000000 -0.139071 0.000000 0.000000 - 21 C 2 Z 0.000000 0.000000 0.000000 0.000000 -0.781182 - 22 C 2 X 0.000000 -0.415789 0.000000 0.398069 0.000000 - 23 C 2 Y 0.000000 0.000000 -1.053452 0.000000 0.000000 - 24 C 2 Z 0.000000 0.000000 0.000000 0.000000 0.388420 - 25 C 2 XX 0.000000 0.000000 0.000000 0.000000 -0.370838 - 26 C 2 YY 0.000000 0.000000 0.000000 0.000000 -0.274343 - 27 C 2 ZZ 0.000000 0.000000 0.000000 0.000000 0.645180 - 28 C 2 XY -0.535856 0.000000 0.000000 0.000000 0.000000 - 29 C 2 XZ 0.000000 0.410461 0.000000 0.551373 0.000000 - 30 C 2 YZ 0.000000 0.000000 0.569625 0.000000 0.000000 - 31 H 3 S 0.000000 0.000000 -0.355158 0.000000 0.337450 - 32 H 3 S 0.000000 0.000000 0.093720 0.000000 -0.145967 - 33 H 3 X 0.212822 0.093590 0.000000 0.217896 0.000000 - 34 H 3 Y 0.000000 0.000000 -0.150426 0.000000 0.178234 - 35 H 3 Z 0.000000 0.000000 -0.059132 0.000000 0.074589 - 36 H 4 S 0.000000 0.000000 -0.355158 0.000000 -0.337450 - 37 H 4 S 0.000000 0.000000 0.093720 0.000000 0.145967 - 38 H 4 X 0.212822 0.093590 0.000000 -0.217896 0.000000 - 39 H 4 Y 0.000000 0.000000 0.150426 0.000000 0.178234 - 40 H 4 Z 0.000000 0.000000 0.059132 0.000000 0.074589 - 41 H 5 S 0.000000 0.000000 0.355158 0.000000 -0.337450 - 42 H 5 S 0.000000 0.000000 -0.093720 0.000000 0.145967 - 43 H 5 X -0.212822 0.093590 0.000000 -0.217896 0.000000 - 44 H 5 Y 0.000000 0.000000 0.150426 0.000000 -0.178234 - 45 H 5 Z 0.000000 0.000000 -0.059132 0.000000 0.074589 - 46 H 6 S 0.000000 0.000000 0.355158 0.000000 0.337450 - 47 H 6 S 0.000000 0.000000 -0.093720 0.000000 -0.145967 - 48 H 6 X -0.212822 0.093590 0.000000 0.217896 0.000000 - 49 H 6 Y 0.000000 0.000000 -0.150426 0.000000 -0.178234 - 50 H 6 Z 0.000000 0.000000 0.059132 0.000000 0.074589 - - 26 27 28 29 30 - -4.2208 -4.2890 -3.7466 -3.6270 -4.3387 - AG B2U B3G B2U AG - 1 C 1 S -0.024804 0.000000 0.000000 0.000000 0.550580 - 2 C 1 S -0.098875 0.000000 0.000000 0.000000 1.122500 - 3 C 1 S -0.568411 0.000000 0.000000 0.000000 -0.788202 - 4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 - 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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 - 8 C 1 Y 0.000000 0.000000 0.000000 0.000000 -0.107306 - 9 C 1 Z 0.001150 -0.000546 0.021832 0.068381 0.000000 - 10 C 1 XX -0.000231 -0.000852 -0.006405 -0.000489 0.000000 - 11 C 1 YY 0.000041 0.000358 -0.009982 -0.010466 0.000000 - 12 C 1 ZZ 0.000190 0.000494 0.016387 0.010955 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 0.001449 - 16 C 2 S 0.708420 -0.709005 -0.016392 -0.005819 0.000000 - 17 C 2 S 0.001130 -0.001795 0.301596 0.240725 0.000000 - 18 C 2 S -0.005416 0.007691 0.186258 0.147995 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 -0.316345 - 21 C 2 Z -0.001638 0.001143 -0.107344 0.161832 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 -0.107306 - 24 C 2 Z -0.001150 -0.000546 -0.021832 0.068381 0.000000 - 25 C 2 XX -0.000231 0.000852 -0.006405 0.000489 0.000000 - 26 C 2 YY 0.000041 -0.000358 -0.009982 0.010466 0.000000 - 27 C 2 ZZ 0.000190 -0.000494 0.016387 -0.010955 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 -0.001449 - 31 H 3 S -0.002042 0.001891 0.118166 0.199396 0.211352 - 32 H 3 S 0.000565 -0.000429 0.011788 0.041240 0.066718 - 33 H 3 X 0.000000 0.000000 0.000000 0.000000 0.000000 - 34 H 3 Y -0.000469 0.000638 0.013833 0.018499 0.008507 - 35 H 3 Z 0.000131 -0.000362 -0.009937 -0.007631 -0.009115 - 36 H 4 S -0.002042 -0.001891 0.118166 -0.199396 -0.211352 - 37 H 4 S 0.000565 0.000429 0.011788 -0.041240 -0.066718 - 38 H 4 X 0.000000 0.000000 0.000000 0.000000 0.000000 - 39 H 4 Y 0.000469 0.000638 -0.013833 0.018499 0.008507 - 40 H 4 Z -0.000131 -0.000362 0.009937 -0.007631 -0.009115 - 41 H 5 S -0.002042 -0.001891 0.118166 -0.199396 0.211352 - 42 H 5 S 0.000565 0.000429 0.011788 -0.041240 0.066718 - 43 H 5 X 0.000000 0.000000 0.000000 0.000000 0.000000 - 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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