mirror of
https://github.com/LCPQ/quantum_package
synced 2025-01-10 21:18:29 +01:00
Autobuild qp_edit.ml
This commit is contained in:
parent
295579b7d9
commit
11c0013992
@ -2,15 +2,10 @@ open Qputils;;
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open Qptypes;;
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open Core.Std;;
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include Input_ao_basis;;
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include Input_bielec_integrals;;
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include Input_bitmasks;;
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include Input_cisd_sc2_selected;;
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include Input_determinants;;
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include Input_electrons;;
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include Input_full_ci;;
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include Input_hartree_fock;;
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include Input_mo_basis;;
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include Input_nuclei;;
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include Input_auto_generated;;
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@ -5,14 +5,14 @@ Welcom the ei_handler.
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We will create all the ezfio related stuff from a EZFIO.cfg file.
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Usage:
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ei_handler.py [--path] [--irpf90] [--ezfio_config] [--ocaml] [--ezfio_default]
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ei_handler.py [--path] [--irpf90] [--ezfio_config] [--ocaml] [--ezfio_default] [--global]
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By default all the option are executed.
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Options:
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-h --help
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--path The path of the `EZFIO.cfg`, by default will look in the ${pwd}
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--irpf90 Create the `ezfio_interface.ipf90`
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--irpf90 Create the `ezfio_interface.ipf90`
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who containt all the provider needed
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(aka all with the `interface: input` parameter)
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in `${pwd}`
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@ -23,6 +23,8 @@ Options:
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--ezfio_default Create the `${module_lower}_ezfio_interface_default` in
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`${QPACKAGE_ROOT}/data/ezfio_defaults` needed by
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the ocaml
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--global Create all the stuff who need all the EZFIO.cfg
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Format specification :
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[provider_name] | the name of the provider in irp.f90
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doc:{str} | Is the doc
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@ -93,7 +95,6 @@ def get_type_dict():
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from os import listdir
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qpackage_root = os.environ['QPACKAGE_ROOT']
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fancy_type_pickle = qpackage_root + "/scripts/ezfio_interface/fancy_type.p"
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if fancy_type_pickle in listdir(os.getcwd()):
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@ -145,7 +146,9 @@ def get_type_dict():
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b = r.find('let untouched = "')
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e = r.find(';;', b)
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l_un = [i for i in r[b:e].splitlines() if i.strip().startswith("module")]
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l_un = [
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i for i in r[
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b:e].splitlines() if i.strip().startswith("module")]
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# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
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# q p _ t y p e s _ g e n e r a t e #
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@ -294,7 +297,6 @@ def create_ezfio_provider(dict_ezfio_cfg):
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return [code, ...]
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"""
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from ezfio_generate_provider import EZFIO_Provider
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dict_code_provider = dict()
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ez_p = EZFIO_Provider()
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@ -487,7 +489,7 @@ def save_ezfio_default(module_lower, str_ezfio_default):
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f.write(str_ezfio_default)
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def create_ocaml_input(dict_ezfio_cfg,module_lower):
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def create_ocaml_input(dict_ezfio_cfg, module_lower):
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# ~#~#~#~# #
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# I n i t #
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@ -600,6 +602,93 @@ def save_ocaml_input(module_lower, str_ocaml_input):
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f.write(str_ocaml_input)
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def create_ocaml_input_global():
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"""
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Check for all the EZFIO.cfg get the module lower
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then create incule {module_lower}.ml
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"""
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# ~#~#~#~# #
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# I n i t #
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# ~#~#~#~# #
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from os import listdir
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from os.path import isdir, join, exists
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mypath = "{0}/src".format(os.environ['QPACKAGE_ROOT'])
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onlyfodler = [f for f in listdir(mypath) if isdir(join(mypath, f))]
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l_module_lower = [f.lower() for f in onlyfodler
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if exists("{0}/{1}/EZFIO.cfg".format(mypath, f))]
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# ~#~#~#~#~#~#~#~# #
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# C r e a t i o n #
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# ~#~#~#~#~#~#~#~# #
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from ezfio_generate_ocaml import EZFIO_ocaml
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qpackage_root = os.environ['QPACKAGE_ROOT']
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path = qpackage_root + "/scripts/ezfio_interface/qp_edit_template"
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with open(path, "r") as f:
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template_raw = f.read()
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e = EZFIO_ocaml(l_module_lower=l_module_lower)
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template = template_raw.format(keywords=e.create_qp_keywords(),
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keywords_to_string=e.create_qp_keywords_to_string(),
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section_to_rst=e.create_qp_section_to_rst(),
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write=e.create_qp_write(),
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tasks=e.create_qp_tasks())
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input_auto = e.create_input_auto_generated()
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return (template, input_auto)
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def save_ocaml_input_auto(str_ocaml_input_global):
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"""
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Write the str_ocaml_input in
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$QPACKAGE_ROOT/ocaml/Input_auto_generated.ml
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"""
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path = "{0}/ocaml/Input_auto_generated.ml".format(os.environ['QPACKAGE_ROOT'])
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try:
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f = open(path, "r")
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except IOError:
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old_output = ""
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else:
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old_output = f.read()
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f.close()
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if str_ocaml_input_global != old_output:
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with open(path, "w+") as f:
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f.write(str_ocaml_input_global)
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def save_ocaml_qp_edit(str_ocaml_qp_edit):
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"""
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Write the str_ocaml_qp_edit in
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$QPACKAGE_ROOT/ocaml/qp_edit.ml
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"""
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path = "{0}/ocaml/qp_edit.ml".format(os.environ['QPACKAGE_ROOT'])
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try:
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f = open(path, "r")
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except IOError:
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old_output = ""
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else:
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old_output = f.read()
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f.close()
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if str_ocaml_qp_edit != old_output:
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with open(path, "w+") as f:
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f.write(str_ocaml_qp_edit)
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if __name__ == "__main__":
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arguments = docopt(__doc__)
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@ -608,29 +697,30 @@ if __name__ == "__main__":
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# _|_ | | | |_
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#
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if not arguments["--path"]:
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config_file_path = "EZFIO.cfg"
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if "EZFIO.cfg" not in os.listdir(os.getcwd()):
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sys.exit(0)
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else:
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config_file_path = arguments["path"]
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if not arguments["--global"]:
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if not arguments["--path"]:
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config_file_path = "EZFIO.cfg"
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if "EZFIO.cfg" not in os.listdir(os.getcwd()):
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sys.exit(0)
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else:
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config_file_path = arguments["path"]
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# Get the full path
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config_file_path = os.path.expanduser(config_file_path)
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config_file_path = os.path.expandvars(config_file_path)
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config_file_path = os.path.abspath(config_file_path)
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# Get the full path
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config_file_path = os.path.expanduser(config_file_path)
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config_file_path = os.path.expandvars(config_file_path)
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config_file_path = os.path.abspath(config_file_path)
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# ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
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# G e t _ m o d u l e _ d i r #
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# ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
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# ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
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# G e t _ m o d u l e _ d i r #
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# ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
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path_dirname = os.path.dirname(config_file_path)
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module = [i for i in path_dirname.split("/") if i][-1]
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module_lower = module.lower()
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path_dirname = os.path.dirname(config_file_path)
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module = [i for i in path_dirname.split("/") if i][-1]
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module_lower = module.lower()
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# Because we only authorise this right now!
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ezfio_dir = module_lower
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dict_ezfio_cfg = get_dict_config_file(config_file_path, ezfio_dir)
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# Because we only authorise this right now!
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ezfio_dir = module_lower
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dict_ezfio_cfg = get_dict_config_file(config_file_path, ezfio_dir)
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# _
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# / _ _| _ _ _ ._ _ ._ _. _|_ o _ ._
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@ -644,7 +734,7 @@ if __name__ == "__main__":
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"--ezfio_config",
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"--ocaml",
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"--ezfio_default",
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]]):
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"--global"]]):
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# User changer somme argument, do what he want
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do_all = False
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else:
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@ -670,13 +760,22 @@ if __name__ == "__main__":
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# ~#~#~#~#~#~#
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# O c a m l #
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# ~#~#~#~#~#~#
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if do_all or arguments["--ocaml"]:
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str_ocaml_input = create_ocaml_input(dict_ezfio_cfg, module_lower)
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save_ocaml_input(module_lower, str_ocaml_input)
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str_ocaml_input = create_ocaml_input(dict_ezfio_cfg, module_lower)
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save_ocaml_input(module_lower, str_ocaml_input)
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# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
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# e z f i o _ d e f a u l t #
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# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
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if do_all or arguments["--ezfio_default"]:
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str_ezfio_default = create_ezfio_default(dict_ezfio_cfg)
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save_ezfio_default(module_lower, str_ezfio_default)
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# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
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# e z f i o _ d e f a u l t #
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# ~#~#~#~#~#~#~#~#~#~#~#~#~ #
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str_ezfio_default = create_ezfio_default(dict_ezfio_cfg)
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save_ezfio_default(module_lower, str_ezfio_default)
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if do_all or arguments["--global"]:
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str_ocaml_qp_edit, str_ocaml_input_auto = create_ocaml_input_global()
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save_ocaml_input_auto(str_ocaml_input_auto)
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save_ocaml_qp_edit(str_ocaml_qp_edit)
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@ -1,6 +1,7 @@
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#!/usr/bin/env python
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import sys
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import os
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# If type in **kwargs
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from ei_handler import Type
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@ -227,7 +228,8 @@ class EZFIO_ocaml(object):
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"let write{ "]
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l_template += [" {0};".format(p) for p in self.l_ezfio_name]
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l_template += [" } ="]
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l_template += [" write_{0:<30} {0};".format(p) for p in self.l_ezfio_name]
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l_template += [" write_{0:<30} {0};".format(p)
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for p in self.l_ezfio_name]
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l_template += [";;"]
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# ~#~#~#~#~#~ #
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@ -324,3 +326,158 @@ class EZFIO_ocaml(object):
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# R e t u r n #
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# ~#~#~#~#~#~ #
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return "\n ".join(l_template)
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def create_input_auto_generated(self):
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"""
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Generate the include of all the Input_module.lower template
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"""
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# ~#~#~#~#~#~#~#~ #
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# C h e c k i n g #
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# ~#~#~#~#~#~#~#~ #
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self.check_if_init(["l_module_lower"],
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sys._getframe().f_code.co_name)
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# ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
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# C r e a t e _ t e m pl a t e #
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# ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
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l_template = ['open Qputils;;',
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'open Qptypes;;',
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'open Core.Std;;',
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'']
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for m in self.l_module_lower:
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l_template += ["include Input_{0}".format(m)]
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# ~#~#~#~#~#~ #
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# R e t u r n #
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# ~#~#~#~#~#~ #
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return "\n".join(l_template)
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def create_qp_keywords(self):
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"""
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Generate keywords template
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"""
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# ~#~#~#~#~#~#~#~ #
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# C h e c k i n g #
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# ~#~#~#~#~#~#~#~ #
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self.check_if_init(["l_module_lower"],
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sys._getframe().f_code.co_name)
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# ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
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# C r e a t e _ t e m pl a t e #
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# ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
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l_template = ["| {0}".format(m.capitalize())
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for m in self.l_module_lower]
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# ~#~#~#~#~#~ #
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# R e t u r n #
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# ~#~#~#~#~#~ #
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return "\n".join(l_template)
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def create_qp_keywords_to_string(self):
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"""
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Generate keywords to string template
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"""
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# ~#~#~#~#~#~#~#~ #
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# C h e c k i n g #
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# ~#~#~#~#~#~#~#~ #
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self.check_if_init(["l_module_lower"],
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sys._getframe().f_code.co_name)
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# ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
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# C r e a t e _ t e m pl a t e #
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# ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
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l_template = ['| {0} -> "{0}"'.format(m.capitalize())
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for m in self.l_module_lower]
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# ~#~#~#~#~#~ #
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# R e t u r n #
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# ~#~#~#~#~#~ #
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return "\n".join(l_template)
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def create_qp_section_to_rst(self):
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"""
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Generate section to rst
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"""
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# ~#~#~#~#~#~#~#~ #
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# C h e c k i n g #
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# ~#~#~#~#~#~#~#~ #
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self.check_if_init(["l_module_lower"],
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sys._getframe().f_code.co_name)
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# ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
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# C r e a t e _ t e m pl a t e #
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# ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
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l_template = []
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for m in self.l_module_lower:
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m_cap = m.capitalize()
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l_template += [" | {0} ->".format(m_cap),
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" f {0}.(read, to_rst)".format(m_cap)]
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# ~#~#~#~#~#~ #
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# R e t u r n #
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# ~#~#~#~#~#~ #
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return "\n".join(l_template)
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def create_qp_write(self):
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"""
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Generate write
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"""
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# ~#~#~#~#~#~#~#~ #
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# C h e c k i n g #
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# ~#~#~#~#~#~#~#~ #
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self.check_if_init(["l_module_lower"],
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sys._getframe().f_code.co_name)
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# ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
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# C r e a t e _ t e m pl a t e #
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# ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
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str_ = " | {0} -> write {0}.(of_rst, write) s"
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l_template = [str_.format(m.capitalize()) for m in self.l_module_lower]
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# ~#~#~#~#~#~ #
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# R e t u r n #
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# ~#~#~#~#~#~ #
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return "\n".join(l_template)
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def create_qp_tasks(self):
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"""
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Generate taks
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"""
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# ~#~#~#~#~#~#~#~ #
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# C h e c k i n g #
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# ~#~#~#~#~#~#~#~ #
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self.check_if_init(["l_module_lower"],
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sys._getframe().f_code.co_name)
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# ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
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# C r e a t e _ t e m pl a t e #
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# ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
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|
||||
l_template = [" {0} ; ".format(m.capitalize())
|
||||
for m in self.l_module_lower]
|
||||
|
||||
# ~#~#~#~#~#~ #
|
||||
# R e t u r n #
|
||||
# ~#~#~#~#~#~ #
|
||||
|
||||
return "\n".join(l_template)
|
||||
|
@ -11,27 +11,21 @@ open Core.Std;;
|
||||
(** Keywords used to define input sections *)
|
||||
type keyword =
|
||||
| Ao_basis
|
||||
| Bielec_integrals
|
||||
| Cisd_sc2_selected
|
||||
| Determinants
|
||||
| Electrons
|
||||
| Full_ci
|
||||
| Hartree_fock
|
||||
| Mo_basis
|
||||
| Nuclei
|
||||
{keywords}
|
||||
;;
|
||||
|
||||
|
||||
let keyword_to_string = function
|
||||
| Ao_basis -> "AO basis"
|
||||
| Bielec_integrals -> "Two electron integrals"
|
||||
| Cisd_sc2_selected -> "CISD (SC)^2"
|
||||
| Determinants -> "Determinants"
|
||||
| Electrons -> "Electrons"
|
||||
| Full_ci -> "Selected Full-CI"
|
||||
| Hartree_fock -> "Hartree-Fock"
|
||||
| Mo_basis -> "MO basis"
|
||||
| Nuclei -> "Molecule"
|
||||
{keywords_to_string}
|
||||
;;
|
||||
|
||||
|
||||
@ -70,24 +64,17 @@ let get s =
|
||||
begin
|
||||
let open Input in
|
||||
match s with
|
||||
| Full_ci ->
|
||||
f Full_ci.(read, to_rst)
|
||||
| Hartree_fock ->
|
||||
f Hartree_fock.(read, to_rst)
|
||||
| Mo_basis ->
|
||||
f Mo_basis.(read, to_rst)
|
||||
| Electrons ->
|
||||
f Electrons.(read, to_rst)
|
||||
| Cisd_sc2_selected ->
|
||||
f Cisd_sc2_selected.(read, to_rst)
|
||||
| Nuclei ->
|
||||
f Nuclei.(read, to_rst)
|
||||
| Ao_basis ->
|
||||
f Ao_basis.(read, to_rst)
|
||||
| Bielec_integrals ->
|
||||
f Bielec_integrals.(read, to_rst)
|
||||
| Determinants ->
|
||||
f Determinants.(read, to_rst)
|
||||
{section_to_rst}
|
||||
end
|
||||
with
|
||||
| Sys_error msg -> (Printf.eprintf "Info: %s\n%!" msg ; "")
|
||||
@ -125,11 +112,8 @@ let set str s =
|
||||
in
|
||||
let open Input in
|
||||
match s with
|
||||
| Hartree_fock -> write Hartree_fock.(of_rst, write) s
|
||||
| Full_ci -> write Full_ci.(of_rst, write) s
|
||||
{write}
|
||||
| Electrons -> write Electrons.(of_rst, write) s
|
||||
| Cisd_sc2_selected -> write Cisd_sc2_selected.(of_rst, write) s
|
||||
| Bielec_integrals -> write Bielec_integrals.(of_rst, write) s
|
||||
| Determinants -> write Determinants.(of_rst, write) s
|
||||
| Nuclei -> write Nuclei.(of_rst, write) s
|
||||
| Ao_basis -> () (* TODO *)
|
||||
@ -176,10 +160,7 @@ let run check_only ezfio_filename =
|
||||
Nuclei ;
|
||||
Ao_basis;
|
||||
Electrons ;
|
||||
Bielec_integrals ;
|
||||
Hartree_fock ;
|
||||
Cisd_sc2_selected ;
|
||||
Full_ci ;
|
||||
{tasks}
|
||||
Mo_basis;
|
||||
Determinants ;
|
||||
]
|
Loading…
Reference in New Issue
Block a user