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https://github.com/LCPQ/quantum_package
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Input need a default, not output !
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@ -16,7 +16,7 @@ Format specification :
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- ezfio_name : Will be the name of the file for the ezfio
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- ezfio_name : 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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(optional by default is the name of the provider)
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- interface : The provider is a imput or a output
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- interface : The provider is a imput or a output
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- default : The default value if interface == output:
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- default : The default value if interface == input:
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- size : Is the string read in ezfio.cgf who containt the size information
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- size : Is the string read in ezfio.cgf who containt the size information
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(like 1 or =sum(ao_num) or (ao_num,3) )
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(like 1 or =sum(ao_num) or (ao_num,3) )
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@ -26,7 +26,7 @@ Example EZFIO.cfg:
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doc: Threshold on the convergence of the Hartree Fock energy
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doc: Threshold on the convergence of the Hartree Fock energy
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type: Threshold
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type: Threshold
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default: 1.e-10
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default: 1.e-10
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interface: output
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interface: input
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default: 10000
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default: 10000
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size : ao_num, 3
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size : ao_num, 3
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@ -34,7 +34,7 @@ size : ao_num, 3
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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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default: true
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default: true
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interface: input
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interface: output
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size : 1
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size : 1
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```
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```
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@ -237,7 +237,7 @@ def get_dict_config_file(config_file_path, module_lower):
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d[pvd][option] = d_default[option]
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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 interface is output we need a default value information
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if d[pvd]["interface"] == "output":
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if d[pvd]["interface"] == "input":
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try:
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try:
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default_raw = config_file.get(section, "default")
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default_raw = config_file.get(section, "default")
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except ConfigParser.NoOptionError:
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except ConfigParser.NoOptionError:
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@ -416,9 +416,15 @@ def save_ezfio_config(module_lower, str_ezfio_config):
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def create_ocaml_input(dict_ezfio_cfg):
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def create_ocaml_input(dict_ezfio_cfg):
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l_provider = [k for k, v in dict_ezfio_cfg.iteritems() if 'default' in v]
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l_provider = []
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l_type = [v["type"] for k, v in dict_ezfio_cfg.iteritems() if 'default' in v]
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l_type = []
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l_doc = [v["doc"] for k, v in dict_ezfio_cfg.iteritems() if 'default' in v]
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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'] == "output":
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l_provider.append(k)
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l_type.append(v["type"])
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l_doc.append(v["doc"])
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# ~#~#~#~#~#~#~#~# #
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# ~#~#~#~#~#~#~#~# #
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# C r e a t i o n #
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# C r e a t i o n #
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@ -514,6 +520,7 @@ def save_ocaml_input(module_lower, str_ocaml_input):
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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_ocaml_input)
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f.write(str_ocaml_input)
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def main():
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def main():
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"""
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"""
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Two condition:
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Two condition:
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@ -148,7 +148,8 @@ class EZFIO_ocaml(object):
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"let read() = ",
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"let read() = ",
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" Some",
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" Some",
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" {"]
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" {"]
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l_template += [" {0:<30} = read_{0} ();".format(p) for p in l_provider]
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l_template += [" {0:<30} = read_{0} ();".format(p)
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for p in l_provider]
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l_template += [" }",
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l_template += [" }",
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";;"]
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";;"]
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@ -161,8 +162,8 @@ class EZFIO_ocaml(object):
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@staticmethod
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@staticmethod
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def create_write_global(l_provider):
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def create_write_global(l_provider):
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l_template = ["(* Write all *)",
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l_template = ["(* Write all *)",
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"let write{ "]
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"let write{ "]
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l_template += [" {0};".format(p) for p in l_provider]
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l_template += [" {0};".format(p) for p in l_provider]
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l_template += [" } ="]
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l_template += [" } ="]
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l_template += [" write_{0:<30} {0};".format(p) for p in l_provider]
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l_template += [" write_{0:<30} {0};".format(p) for p in l_provider]
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@ -180,7 +181,7 @@ class EZFIO_ocaml(object):
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'let to_string b =',
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'let to_string b =',
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' Printf.sprintf "']
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' Printf.sprintf "']
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l_template += ["{0} = %s".format(p) for p in l_provider]
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l_template += ["{0} = %s".format(p) for p in l_provider]
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l_template += ['"']
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l_template += ['"']
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for p, t in zip(l_provider, l_type):
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for p, t in zip(l_provider, l_type):
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@ -1,42 +1,42 @@
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[N_det_max_fci]
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[N_det_max_fci]
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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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doc: Max number of determinants in the wave function
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interface: output
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interface: input
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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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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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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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interface: input
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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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interface: input
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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
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doc: The selection process stops when the largest PT2 (for all the state) is lower
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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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than pt2_max in absolute value
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interface: output
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interface: input
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default: 0.0001
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default: 0.0001
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[var_pt2_ratio]
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[var_pt2_ratio]
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type: Normalized_float
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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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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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is equal to var_pt2_ratio
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interface: output
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interface: input
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default: 0.75
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default: 0.75
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[energy]
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[energy]
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type: double precision
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type: double precision
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doc: "Calculated Full CI energy"
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doc: "Calculated Full CI energy"
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interface: input
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interface: output
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[energy_pt2]
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[energy_pt2]
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type: double precision
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type: double precision
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doc: "Calculated Full CI energy"
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doc: "Calculated Full CI energy"
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interface: input
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interface: output
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