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https://github.com/LCPQ/quantum_package
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INPORTANT
Add interface : output or interface : input in EZFIO.cfg Update INSTALL.md Clean ezfio_interface.py
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21
INSTALL.md
21
INSTALL.md
@ -3,24 +3,27 @@
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## Requirements
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## Requirements
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* curl
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* curl
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* wget
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* m4
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* m4
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* GNU make
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* GNU make
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* Intel Fortran compiler
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* Fortran compiler (ifort or gfortran)
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* Python
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* Python 2.7 or new
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* Bash
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* Bash
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By default, the Ocaml compiler will be installed in `$HOME/ocamlbrew`.
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## Installing <<Normaly>>
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To install it somewhere else, set the `$OCAMLBREW_BASE` environment
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variable to the required destination, for example:
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export OCAMLBREW_BASE=/usr/local/ocamlbrew
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1) Run `./setup_environment.sh`
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It will doawnload and install all the requirement
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(Installing OCaml will take somme time 20min)
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For more info about the Ocaml installation, check the ocamlbrew
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2) `source /home/razoa/quantum_package/quantum_package.rc`
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website : https://github.com/hcarty/ocamlbrew
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It containt all the environement variable neeeded by the quantum package
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3) Create the Makefile.config who containt all the flag needed by the compilator.
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(`cp ./src/Makefile.config.gfortran ./src/Makefile.config`)
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4) make build
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It will compile all the fortran
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## Installing behind a firewall
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## Installing behind a firewall
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@ -32,8 +32,6 @@ from collections import defaultdict
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from collections import namedtuple
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from collections import namedtuple
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Type = namedtuple('Type', 'ocaml fortran')
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Type = namedtuple('Type', 'ocaml fortran')
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def bool_convertor(b):
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return ( b.lower() in [ "true", ".true." ] )
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def get_type_dict():
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def get_type_dict():
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@ -62,13 +60,13 @@ def get_type_dict():
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# ~#~#~#~#~#~#~#~ #
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# ~#~#~#~#~#~#~#~ #
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fancy_type['integer'] = Type("int", "integer")
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fancy_type['integer'] = Type("int", "integer")
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fancy_type['int' ] = Type("int", "integer")
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fancy_type['int'] = Type("int", "integer")
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fancy_type['float' ] = Type("float", "double precision")
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fancy_type['float'] = Type("float", "double precision")
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fancy_type['double precision'] = Type("float", "double precision")
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fancy_type['double precision'] = Type("float", "double precision")
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fancy_type['logical'] = Type("bool", "logical")
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fancy_type['logical'] = Type("bool", "logical")
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fancy_type['bool' ] = Type("bool", "logical")
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fancy_type['bool'] = Type("bool", "logical")
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# ~#~#~#~#~#~#~#~ #
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# ~#~#~#~#~#~#~#~ #
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# q p _ t y p e s #
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# q p _ t y p e s #
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@ -92,18 +90,39 @@ def get_type_dict():
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type_dict = get_type_dict()
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type_dict = get_type_dict()
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def get_dict_config_file(config_file_path,folder):
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def get_dict_config_file(config_file_path, module_lower):
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"""
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"""
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Read a ezfio.cfg
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Input:
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Return a dict d[provider_name] = {type, default, ezfio_name,ezfio_dir,doc}
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config_file_path is the config file path
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(for example FULL_PATH/EZFIO.cfg)
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module_lower is the MODULE name lowered
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(Ex fullci)
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Return a dict d[provider_name] = {type,
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doc,
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ezfio_name,
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ezfio_dir,
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interface,
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default}
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Type : Is a fancy_type named typle who containt fortran and ocaml type
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doc : Is the doc
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ezfio_name : Will be the name of the file
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ezfio_dir : Will be the folder who containt the ezfio_name
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* /ezfio_dir/ezfio_name
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* equal to MODULE_lower name for the moment.
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interface : The provider is a imput or a output
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if is a output:
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default : The default value
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"""
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"""
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# ~#~#~#~ #
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# ~#~#~#~ #
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# I n i t #
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# I n i t #
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# ~#~#~#~ #
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# ~#~#~#~ #
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d = defaultdict(dict)
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d = defaultdict(dict)
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list_option_required = ["default", "doc"]
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l_info_required = ["doc", "interface"]
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list_option = ["ezfio_name", "output"]
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l_info_optional = ["ezfio_name"]
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# ~#~#~#~#~#~#~#~#~#~#~ #
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# ~#~#~#~#~#~#~#~#~#~#~ #
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# L o a d _ C o n f i g #
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# L o a d _ C o n f i g #
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@ -116,43 +135,63 @@ def get_dict_config_file(config_file_path,folder):
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# F i l l _ d i c t #
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# F i l l _ d i c t #
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# ~#~#~#~#~#~#~#~#~ #
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# ~#~#~#~#~#~#~#~#~ #
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provider_names = config_file.sections()
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def error(o, p, c):
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for p in provider_names:
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"o option ; p provider_name ;c config_file_path"
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provider_name = p.lower()
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print "You need a {0} for {1} in {2}".format(o, p, c)
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default_d = {"ezfio_name": provider_name, "output": "false" }
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for section in config_file.sections():
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# pvd = provider
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pvd = section.lower()
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# Create the dictionary who containt the value per default
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d_default = {"ezfio_name": pvd}
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# Set the ezfio_dir
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d[pvd]["ezfio_dir"] = module_lower
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# Check if type if avalaible
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# Check if type if avalaible
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type_ = config_file.get(p, "type")
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type_ = config_file.get(section, "type")
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if type_ not in type_dict:
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if type_ not in type_dict:
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print "{0} not avalaible. Choose in:".format(type_)
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print "{0} not avalaible. Choose in:".format(type_)
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print ", ".join([i for i in type_dict])
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print ", ".join([i for i in type_dict])
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sys.exit(1)
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sys.exit(1)
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else:
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else:
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d[provider_name]["type"] = type_dict[type_]
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d[pvd]["type"] = type_dict[type_]
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# Fill the dict with allother the information
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# Fill the dict with REQUIRED information
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for k in list_option_required:
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for option in l_info_required:
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try:
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try:
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d[provider_name][k] = config_file.get(p, k)
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d[pvd][option] = config_file.get(section, option)
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except ConfigParser.NoOptionError:
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except ConfigParser.NoOptionError:
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print "You need a {0} for {1} in {2}".format(k,
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error(option, pvd, config_file_path)
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provider_name,
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sys.exit(1)
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config_file_path)
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d[provider_name]["ezfio_dir"] = folder
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for k in list_option:
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try:
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d[provider_name][k] = config_file.get(p, k).lower()
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except ConfigParser.NoOptionError:
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d[provider_name][k] = default_d[k]
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# Convert string to bool
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# Fill the dict with OPTIONAL information
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d[provider_name]["output"] = bool_convertor(d[provider_name]["output"])
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for option in l_info_optional:
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try:
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d[pvd][option] = config_file.get(section, option).lower()
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except ConfigParser.NoOptionError:
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d[pvd][option] = d_default[option]
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# If interface is output we need a default value information
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if d[pvd]["interface"] == "output":
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try:
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d[pvd]["default"] = config_file.get(section, "default")
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except ConfigParser.NoOptionError:
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error("default", pvd, config_file_path)
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sys.exit(1)
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return dict(d)
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return dict(d)
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def create_ezfio_provider(dict_ezfio_cfg):
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def create_ezfio_provider(dict_ezfio_cfg):
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"""
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"""
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From dict d[provider_name] = {type, default, ezfio_name,ezfio_dir,doc}
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From dict d[provider_name] = {type,
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doc,
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ezfio_name,
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ezfio_dir,
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interface,
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default}
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create the a list who containt all the code for the provider
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create the a list who containt all the code for the provider
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return [code, ...]
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return [code, ...]
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"""
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"""
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@ -162,7 +201,7 @@ def create_ezfio_provider(dict_ezfio_cfg):
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ez_p = EZFIO_Provider()
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ez_p = EZFIO_Provider()
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for provider_name, dict_info in dict_ezfio_cfg.iteritems():
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for provider_name, dict_info in dict_ezfio_cfg.iteritems():
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if not dict_info["output"]:
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if "default" in dict_info:
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ez_p.set_type(dict_info['type'].fortran)
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ez_p.set_type(dict_info['type'].fortran)
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ez_p.set_name(provider_name)
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ez_p.set_name(provider_name)
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ez_p.set_doc(dict_info['doc'])
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ez_p.set_doc(dict_info['doc'])
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@ -178,8 +217,7 @@ def create_ezfio_provider(dict_ezfio_cfg):
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def save_ezfio_provider(path_head, dict_code_provider):
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def save_ezfio_provider(path_head, dict_code_provider):
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"""
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"""
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Write in "ezfio_interface.irp.f" the
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Write in path_head/"ezfio_interface.irp.f" the value of dict_code_provider
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value of dict_code_provider
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"""
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"""
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path = "{0}/ezfio_interface.irp.f".format(path_head)
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path = "{0}/ezfio_interface.irp.f".format(path_head)
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@ -195,74 +233,79 @@ def save_ezfio_provider(path_head, dict_code_provider):
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f.write(code + "\n")
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f.write(code + "\n")
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def create_ezfio_config(dict_ezfio_cfg, opt, folder):
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def create_ezfio_config(dict_ezfio_cfg, opt, module_lower):
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"""
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"""
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From dict_ezfio_cfg[provider_name] = {type, default, ezfio_name,ezfio_dir,doc}
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From dict_ezfio_cfg[provider_name] = {type, default, ezfio_name,ezfio_dir,doc}
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Return the string ezfio_interface_config
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Return the string ezfio_interface_config
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"""
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"""
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result = [ folder ]
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result = [module_lower]
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lenmax = max( [ len(i) for i in dict_ezfio_cfg ] )+2
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lenmax = max([len(i) for i in dict_ezfio_cfg]) + 2
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l = sorted(dict_ezfio_cfg.keys())
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l = sorted(dict_ezfio_cfg.keys())
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for provider_name in l:
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for provider_name in l:
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provider_info = dict_ezfio_cfg[provider_name]
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provider_info = dict_ezfio_cfg[provider_name]
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s = " {0} {1}".format( provider_name.lower().ljust(lenmax), provider_info["type"].fortran )
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s = " {0} {1}".format(
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provider_name.lower().ljust(lenmax),
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provider_info["type"].fortran)
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result.append(s)
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result.append(s)
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return "\n".join(result)
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return "\n".join(result)
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def save_ezfio_config(folder, str_ezfio_config):
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def save_ezfio_config(module_lower, str_ezfio_config):
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"""
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"""
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Write the str_ezfio_config in
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Write the str_ezfio_config in
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$QPACKAGE_ROOT/EZFIO/{0}.ezfio_interface_config".format(folder)
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$QPACKAGE_ROOT/EZFIO/{0}.ezfio_interface_config".format(module_lower)
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"""
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"""
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ezfio_dir = "{0}/EZFIO".format(os.environ['QPACKAGE_ROOT'])
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ezfio_dir = "{0}/EZFIO".format(os.environ['QPACKAGE_ROOT'])
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path = "{0}/config/{1}.ezfio_interface_config".format(ezfio_dir,
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path = "{0}/config/{1}.ezfio_interface_config".format(ezfio_dir,
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folder)
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module_lower)
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print "Path = {}".format(path)
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print "Path = {}".format(path)
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with open(path, "w") as f:
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with open(path, "w") as f:
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f.write(str_ezfio_config)
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f.write(str_ezfio_config)
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def main():
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def main():
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"""Take in argument a EZFIO.cfg"""
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"""
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Two condition:
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-Take the EZFIO.cfg path in arg
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or
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-Look if EZFIO.cfg is present in the pwd
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"""
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try:
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try:
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path = sys.argv[1]
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config_file_path = sys.argv[1]
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except:
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except:
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path = "EZFIO.cfg"
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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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if "EZFIO.cfg" not in os.listdir(os.getcwd()):
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sys.exit(0)
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sys.exit(0)
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path = os.path.expanduser(path)
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config_file_path = os.path.expanduser(config_file_path)
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path = os.path.expandvars(path)
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config_file_path = os.path.expandvars(config_file_path)
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path = os.path.abspath(path)
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config_file_path = os.path.abspath(config_file_path)
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print path
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print config_file_path
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path_dirname = os.path.dirname(path)
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path_dirname = os.path.dirname(config_file_path)
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folder = [i for i in path_dirname.split("/") if i][-1]
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module = [i for i in path_dirname.split("/") if i][-1]
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folder = folder.lower()
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module_lower = module.lower()
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print "Find a EZFIO.cfg in {}".format(path)
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print "Read {0}".format(config_file_path)
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dict_info_provider = get_dict_config_file(path,folder)
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dict_info_provider = get_dict_config_file(config_file_path, module_lower)
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print "Generating the ezfio_interface.irp.f: \n"
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print "Generating the ezfio_interface.irp.f: \n"
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d_config = create_ezfio_provider(dict_info_provider)
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d_config = create_ezfio_provider(dict_info_provider)
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# for provider, code in d_config.iteritems():
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# print code
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print "Saving the ezfio_interface.irp.f"
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print "Saving the ezfio_interface.irp.f"
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save_ezfio_provider(path_dirname, d_config)
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save_ezfio_provider(path_dirname, d_config)
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print "Generating the ezfio_config"
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print "Generating the ezfio_config"
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config_ezfio = create_ezfio_config(dict_info_provider, "config", folder)
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config_ezfio = create_ezfio_config(dict_info_provider, "config", module_lower)
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# print config_ezfio
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print "Saving ezfio_config"
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print "Saving ezfio_config"
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save_ezfio_config(folder, config_ezfio)
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save_ezfio_config(module_lower, config_ezfio)
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if __name__ == "__main__":
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if __name__ == "__main__":
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main()
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main()
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@ -1,37 +1,42 @@
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[N_det_max_fci]
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[N_det_max_fci]
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doc: Max number of determinants in the wave function
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type: Det_number_max
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type: Det_number_max
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doc: Max number of determinants in the wave function
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interface: output
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default: 10000
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default: 10000
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[N_det_max_fci_property]
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[N_det_max_fci_property]
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doc: Max number of determinants in the wave function when you select for a given property
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type: Det_number_max
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type: Det_number_max
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doc: Max number of determinants in the wave function when you select for a given property
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interface: output
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default: 10000
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default: 10000
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[do_pt2_end]
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[do_pt2_end]
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type: logical
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type: logical
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doc: If true, compute the PT2 at the end of the selection
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doc: If true, compute the PT2 at the end of the selection
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interface: output
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default: true
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default: true
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[PT2_max]
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[PT2_max]
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type: PT2_energy
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type: PT2_energy
|
||||||
doc: The selection process stops when the largest PT2 (for all the state is lower
|
doc: The selection process stops when the largest PT2 (for all the state is lower
|
||||||
than pt2_max in absolute value
|
than pt2_max in absolute value
|
||||||
|
interface: output
|
||||||
default: 0.0001
|
default: 0.0001
|
||||||
|
|
||||||
[var_pt2_ratio]
|
[var_pt2_ratio]
|
||||||
type: Normalized_float
|
type: Normalized_float
|
||||||
doc: The selection process stops when the energy ratio variational/(variational+PT2)
|
doc: The selection process stops when the energy ratio variational/(variational+PT2)
|
||||||
is equal to var_pt2_ratio
|
is equal to var_pt2_ratio
|
||||||
|
interface: output
|
||||||
default: 0.75
|
default: 0.75
|
||||||
|
|
||||||
[energy]
|
[energy]
|
||||||
type: double precision
|
type: double precision
|
||||||
doc: "Calculated Full CI energy"
|
doc: "Calculated Full CI energy"
|
||||||
output: true
|
interface: input
|
||||||
|
|
||||||
[energy_pt2]
|
[energy_pt2]
|
||||||
type: double precision
|
type: double precision
|
||||||
doc: "Calculated Full CI energy"
|
doc: "Calculated Full CI energy"
|
||||||
output: true
|
interface: input
|
||||||
|
|
||||||
|
Loading…
Reference in New Issue
Block a user