mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-24 21:41:46 +02:00
Update the EZFIO.cfg with the new keyword
This commit is contained in:
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0342bc009e
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ocaml/.gitignore
vendored
2
ocaml/.gitignore
vendored
@ -5,6 +5,7 @@ qptypes_generator.byte
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_build
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qp_basis_clean.native
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qp_create_ezfio_from_xyz.native
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qp_edit.native
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qp_print.native
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qp_run.native
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qp_set_ddci.native
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@ -32,6 +33,7 @@ test_molecule
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test_point3d
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qp_basis_clean
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qp_create_ezfio_from_xyz
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qp_edit
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qp_print
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qp_run
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qp_set_ddci
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@ -1,10 +1,10 @@
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[energy]
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type: double precision
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doc: "Calculated CAS-SD energy"
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interface: output
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interface: ezfio
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[energy_pt2]
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type: double precision
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doc: "Calculated selected CAS-SD energy with PT2 correction"
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interface: output
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interface: ezfio
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@ -1,10 +1,10 @@
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[energy]
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type: double precision
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doc: Calculated CISD_SC2 energy of ground_state
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interface: output
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interface: ezfio
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[energy_pt2]
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type: double precision
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doc: Calculated CISD_SC2 energy+pt2 of ground_state
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interface: output
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interface: ezfio
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@ -1,4 +1,4 @@
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[energy]
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type: double precision
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doc: "Calculated CAS-SD energy"
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interface: output
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interface: ezfio
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@ -1,10 +1,10 @@
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[energy]
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type: double precision
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doc: Calculated Selected FCI energy
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interface: output
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interface: ezfio
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[energy_pt2]
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type: double precision
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doc: Calculated FCI energy + PT2
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interface: output
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interface: ezfio
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@ -1,22 +1,22 @@
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[thresh_scf]
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type: Threshold
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doc: Threshold on the convergence of the Hartree Fock energy
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interface: input
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interface: ezfio,provider,ocaml
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default: 1.e-10
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[n_it_scf_max]
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type: Strictly_positive_int
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doc: Maximum number of SCF iterations
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interface: input
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interface: ezfio,provider,ocaml
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default: 200
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[mo_guess_type]
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type: MO_guess
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doc: Initial MO guess. Can be [ Huckel | HCore ]
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interface: input
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interface: ezfio,provider,ocaml
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default: Huckel
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[energy]
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type: double precision
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doc: Calculated HF energy
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interface: output
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interface: ezfio
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@ -1,4 +1,4 @@
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[energy]
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type: double precision
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doc: Calculated MRCC energy
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interface: output
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interface: ezfio
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@ -1,19 +1,19 @@
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[do_pt2_end]
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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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interface: input
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interface: ezfio,provider,ocaml
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default: True
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[PT2_max]
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type: PT2_energy
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doc: The selection process stops when the largest PT2 (for all the state) is lower
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than pt2_max in absolute value
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interface: input
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interface: ezfio,provider,ocaml
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default: 0.0001
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[var_pt2_ratio]
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type: Normalized_float
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doc: The selection process stops when the energy ratio variational/(variational+PT2)
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is equal to var_pt2_ratio
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interface: input
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interface: ezfio,provider,ocaml
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default: 0.75
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@ -1,5 +1,5 @@
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[z_one_point]
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type: double precision
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doc: z point on which the integrated delta rho is calculated
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interface: input
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interface: ezfio,provider,ocaml
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default: 3.9
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@ -35,8 +35,13 @@ Format specification :
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Type:{str} | Is a fancy_type supported by the ocaml
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ezfio_name:{str} | Will be the name of the file for the ezfio
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(optional by default is the name of the provider)
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interface:{str} | The provider is a imput or a output
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default:{str} | The default value if interface == input:
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interface:{str} | The provider is string sepeared by "," who can containt
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ezfio (if you only whant the ezfiolib)
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provider (if you want the provider)
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ocaml (if you want the ocaml gestion)
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So for example:
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interface: provider,ezfio,ocaml
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default:{str} | The default value if 'ocam' in interface:
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size:{str} | the size information
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(like 1 or =sum(ao_num) or (ao_num,3) )
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@ -46,13 +51,13 @@ Example of EZFIO.cfg:
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doc: Threshold on the convergence of the Hartree Fock energy
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type: Threshold
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default: 1.e-10
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interface: input
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interface: provider,ezfio,ocaml
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size: 1
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[energy]
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type: double precision
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doc: Calculated HF energy
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interface: output
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interface: ezfio
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```
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"""
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from docopt import docopt
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@ -201,7 +206,7 @@ def get_dict_config_file(module_obj):
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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 by default.
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- interface : The provider is a imput or a output
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- interface : The provider is lit of [provider,ezfio,ocaml]
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- default : The default value /!\ stored in a Type named type!
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if interface == input
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- size : Is the string read in ezfio.cgf who containt the size information
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@ -211,7 +216,6 @@ def get_dict_config_file(module_obj):
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# I n i t #
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# ~#~#~#~ #
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d = defaultdict(dict)
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l_info_required = ["doc", "interface"]
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l_info_optional = ["ezfio_dir", "ezfio_name", "size"]
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# ~#~#~#~#~#~#~#~#~#~#~ #
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@ -238,8 +242,13 @@ def get_dict_config_file(module_obj):
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"ezfio_dir": module_obj.lower,
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"size": "1"}
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# Check if type if avalaible
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type_ = config_file.get(section, "type")
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# Check if type is avalaible
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try:
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type_ = config_file.get(section, "type")
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except ConfigParser.NoOptionError:
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error("type", pvd, module_obj.path)
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sys.exit(1)
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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 ", ".join(sorted([i for i in type_dict]))
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@ -248,12 +257,23 @@ def get_dict_config_file(module_obj):
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d[pvd]["type"] = type_dict[type_]
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# Fill the dict with REQUIRED information
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for option in l_info_required:
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try:
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d[pvd][option] = config_file.get(section, option)
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except ConfigParser.NoOptionError:
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error(option, pvd, module_obj.path)
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try:
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d[pvd]["doc"] = config_file.get(section, "doc")
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except ConfigParser.NoOptionError:
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error("doc", pvd, module_obj.path)
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sys.exit(1)
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try:
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interface = map(str.lower, config_file.get(section, "interface").split(","))
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except ConfigParser.NoOptionError:
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error("doc", pvd, module_obj.path)
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sys.exit(1)
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else:
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if not any(i in ["ezfio", "provider", "ocaml"] for i in interface):
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print "Bad keyword for interface for {0}".format(pvd)
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sys.exit(1)
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else:
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d[pvd]["interface"] = interface
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# Fill the dict with OPTIONAL information
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for option in l_info_optional:
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@ -264,7 +284,7 @@ def get_dict_config_file(module_obj):
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d[pvd][option] = d_default[option]
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# If interface is input we need a default value information
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if d[pvd]["interface"].lower() == "input":
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if "ocaml" in d[pvd]["interface"]:
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try:
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default_raw = config_file.get(section, "default")
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except ConfigParser.NoOptionError:
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@ -300,7 +320,7 @@ def create_ezfio_provider(dict_ezfio_cfg):
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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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if "input" in dict_info["interface"]:
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if "provider" in dict_info["interface"]:
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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_doc(dict_info['doc'])
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@ -492,7 +512,7 @@ def create_ocaml_input(dict_ezfio_cfg, module_lower):
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l_doc = []
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for k, v in dict_ezfio_cfg.iteritems():
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if v['interface'] == "input":
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if "ocaml" in v['interface']:
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l_ezfio_name.append(v['ezfio_name'])
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l_type.append(v["type"])
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l_doc.append(v["doc"])
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@ -1,112 +1,112 @@
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[N_det_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: input
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interface: ezfio,provider,ocaml
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default: 10000
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[N_det_max_property]
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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: input
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interface: ezfio,provider,ocaml
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default: 10000
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[N_det_max_jacobi]
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type: Det_number_max
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doc: Maximum number of determinants diagonalized by Jacobi
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interface: input
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interface: ezfio,provider,ocaml
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default: 1000
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[N_states]
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type: States_number
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doc: Number of states to consider
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interface: input
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interface: ezfio,provider,ocaml
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default: 1
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[read_wf]
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type: logical
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doc: If true, read the wave function from the EZFIO file
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interface: input
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interface: ezfio,provider,ocaml
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default: False
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[only_single_double_dm]
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type: logical
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doc: If true, The One body DM is calculated with ignoring the Double<->Doubles extra diag elements
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interface: input
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interface: ezfio,provider,ocaml
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default: False
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[s2_eig]
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type: logical
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doc: Force the wave function to be an eigenfunction of S^2
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interface: input
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interface: ezfio,provider,ocaml
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default: False
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[threshold_generators]
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type: Threshold
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doc: Thresholds on generators (fraction of the norm)
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interface: input
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interface: ezfio,provider,ocaml
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default: 0.99
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[threshold_selectors]
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type: Threshold
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doc: Thresholds on selectors (fraction of the norm)
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interface: input
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interface: ezfio,provider,ocaml
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default: 0.999
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[n_states_diag]
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type: integer
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doc: n_states_diag
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interface: Ocaml
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interface: ezfio, provider
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[n_int]
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interface: OCaml
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interface: ezfio, provider
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doc: n_int
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type: N_int_number
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[bit_kind]
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interface: OCaml
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interface: ezfio, provider
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doc: bit_kind
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type: Bit_kind
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[mo_label]
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interface: OCaml
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interface: ezfio, provider
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doc: o_label
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type: character*(64)
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[n_det]
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interface: OCaml
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interface: ezfio, provider
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doc: n_det
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type: integer
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[psi_coef]
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interface: OCaml
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interface: ezfio, provider
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doc: psi_coef
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type: double precision
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size: (determinants.n_det,determinants.n_states)
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[psi_det]
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interface: OCaml
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interface: ezfio, provider
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doc: psi_det
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type: integer*8
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size: (determinants.n_int*determinants.bit_kind/8,2,determinants.n_det)
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[det_num]
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interface: OCaml
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interface: ezfio, provider
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doc: det_num
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type: integer
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[det_occ]
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interface: OCaml
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interface: ezfio, provider
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doc: det_occ
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type: integer
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size: (electrons.elec_alpha_num,determinants.det_num,2)
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[det_coef]
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interface: OCaml
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interface: ezfio, provider
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doc: det_coef
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type: double precision
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size: (determinants.det_num)
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[expected_s2]
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interface: OCaml
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interface: ezfio, provider
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doc: expcted_s2
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type: double precision
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@ -1,32 +1,32 @@
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[do_direct_integrals]
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type: logical
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doc: Compute integrals on the fly
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interface: input
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interface: ezfio,provider,ocaml
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default: False
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ezfio_name: direct
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[disk_access_mo_integrals]
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type: Disk_access
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doc: Read/Write MO integrals from/to disk [ Write | Read | None ]
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interface: input
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interface: ezfio,provider,ocaml
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default: None
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[disk_access_ao_integrals]
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type: Disk_access
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doc: Read/Write AO integrals from/to disk [ Write | Read | None ]
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interface: input
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interface: ezfio,provider,ocaml
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default: None
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[ao_integrals_threshold]
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type: Threshold
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doc: If |<pq|rs>| < ao_integrals_threshold then <pq|rs> is zero
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interface: input
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interface: ezfio,provider,ocaml
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default: 1.e-15
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ezfio_name: threshold_ao
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[mo_integrals_threshold]
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type: Threshold
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doc: If |<ij|kl>| < ao_integrals_threshold then <pq|rs> is zero
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interface: input
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interface: ezfio,provider,ocaml
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default: 1.e-15
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ezfio_name: threshold_mo
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|
@ -1,88 +1,88 @@
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[pseudo_klocmax]
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doc: test
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type:integer
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interface: input_without_default
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interface: ezfio,provider
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[pseudo_n_k]
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doc: test
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type: integer
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interface: input_without_default
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interface: ezfio,provider
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size: (nuclei.nucl_num,pseudo.pseudo_klocmax)
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[pseudo_v_k]
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doc: test
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type: double precision
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interface: input_without_default
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interface: ezfio,provider
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size: (nuclei.nucl_num,pseudo.pseudo_klocmax)
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[pseudo_dz_k]
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doc: test
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type: double precision
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interface: input_without_default
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interface: ezfio,provider
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size: (nuclei.nucl_num,pseudo.pseudo_klocmax)
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[pseudo_lmax]
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doc: test
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type:integer
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interface: input_without_default
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interface: ezfio,provider
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[pseudo_kmax]
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doc: test
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type:integer
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interface: input_without_default
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interface: ezfio,provider
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[pseudo_n_kl]
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doc: test
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type: integer
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interface: input_without_default
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interface: ezfio,provider
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size: (nuclei.nucl_num,pseudo.pseudo_kmax,0:pseudo.pseudo_lmax)
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[pseudo_v_kl]
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doc: test
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type: double precision
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interface: input_without_default
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interface: ezfio,provider
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size: (nuclei.nucl_num,pseudo.pseudo_kmax,0:pseudo.pseudo_lmax)
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[pseudo_dz_kl]
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doc: test
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type: double precision
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interface: input_without_default
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interface: ezfio,provider
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size: (nuclei.nucl_num,pseudo.pseudo_kmax,0:pseudo.pseudo_lmax)
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[do_pseudo]
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type: logical
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doc: Using pseudo potential integral of not
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interface: input
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interface: ezfio,provider,ocaml
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default: False
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[pseudo_grid_size]
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type: integer
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doc: Nb of points of the QMC grid
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interface: input
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interface: ezfio,provider,ocaml
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default: 1000
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[pseudo_grid_rmax]
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type: double precision
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doc: R_maxof the QMC grid
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interface: input
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interface: ezfio,provider,ocaml
|
||||
default: 10.0
|
||||
|
||||
[ao_pseudo_grid]
|
||||
type: double precision
|
||||
doc: QMC grid
|
||||
interface: output
|
||||
interface: ezfio
|
||||
size: (ao_basis.ao_num,-pseudo.pseudo_lmax:pseudo.pseudo_lmax,0:pseudo.pseudo_lmax,nuclei.nucl_num,pseudo.pseudo_grid_size)
|
||||
|
||||
[mo_pseudo_grid]
|
||||
type: double precision
|
||||
doc: QMC grid
|
||||
interface: output
|
||||
interface: ezfio
|
||||
size: (ao_basis.ao_num,-pseudo.pseudo_lmax:pseudo.pseudo_lmax,0:pseudo.pseudo_lmax,nuclei.nucl_num,pseudo.pseudo_grid_size)
|
||||
|
||||
[pseudo_matrix]
|
||||
type: double precision
|
||||
doc: QMC grid
|
||||
interface: output
|
||||
interface: ezfio
|
||||
size: (aux_basis.aux_basis_num_sqrt,aux_basis.aux_basis_num_sqrt)
|
||||
|
||||
|
||||
|
Loading…
Reference in New Issue
Block a user