mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-25 22:52:15 +02:00
AO provider
This commit is contained in:
Thomas Applencourt
parent
19ec3a7d3c
commit
a94d3e0e95
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@ -14,7 +14,7 @@ Documentation
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Undocumented
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`h_apply_fci <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L519>`_
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`h_apply_fci <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L521>`_
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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@ -25,126 +25,126 @@ Documentation
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Assume N_int is already provided.
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`h_apply_fci_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2712>`_
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`h_apply_fci_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2720>`_
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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`h_apply_fci_mono_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2192>`_
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`h_apply_fci_mono_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2198>`_
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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_fci_mono_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2515>`_
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`h_apply_fci_mono_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2522>`_
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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_fci_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L324>`_
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`h_apply_fci_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L325>`_
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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_fci_no_skip <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1974>`_
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`h_apply_fci_no_skip <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1980>`_
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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`h_apply_fci_no_skip_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1456>`_
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`h_apply_fci_no_skip_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1460>`_
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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_fci_no_skip_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1779>`_
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`h_apply_fci_no_skip_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1784>`_
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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_fci_pt2 <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1249>`_
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`h_apply_fci_pt2 <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1253>`_
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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`h_apply_fci_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L765>`_
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`h_apply_fci_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L767>`_
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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_fci_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1068>`_
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`h_apply_fci_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1071>`_
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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_pt2_mono_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4210>`_
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`h_apply_pt2_mono_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4222>`_
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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`h_apply_pt2_mono_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L3724>`_
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`h_apply_pt2_mono_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L3734>`_
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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_pt2_mono_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4027>`_
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`h_apply_pt2_mono_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4038>`_
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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_pt2_mono_di_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L5665>`_
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`h_apply_pt2_mono_di_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L5681>`_
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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`h_apply_pt2_mono_di_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L5181>`_
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`h_apply_pt2_mono_di_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L5195>`_
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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_pt2_mono_di_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L5484>`_
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`h_apply_pt2_mono_di_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L5499>`_
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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_select_mono_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L3478>`_
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`h_apply_select_mono_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L3488>`_
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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`h_apply_select_mono_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2958>`_
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`h_apply_select_mono_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2966>`_
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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_select_mono_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L3281>`_
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`h_apply_select_mono_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L3290>`_
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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_select_mono_di_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4935>`_
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`h_apply_select_mono_di_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4949>`_
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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`h_apply_select_mono_di_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4417>`_
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`h_apply_select_mono_di_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4429>`_
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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_select_mono_di_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4740>`_
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`h_apply_select_mono_di_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4753>`_
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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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@ -239,13 +239,13 @@ def get_dict_config_file(module_obj):
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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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type_ = config_file.get(section, "type").strip()
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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 "{0} not avalaible. Choose in:".format(type_).strip()
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print ", ".join(sorted([i for i in type_dict]))
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sys.exit(1)
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else:
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@ -279,13 +279,16 @@ 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 "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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try:
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default_raw = config_file.get(section, "default")
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except ConfigParser.NoOptionError:
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if "ocaml" in d[pvd]["interface"]:
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error("default", pvd, module_obj.path)
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sys.exit(1)
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else:
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pass
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else:
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try:
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d[pvd]["default"] = is_bool(default_raw)
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except TypeError:
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@ -435,13 +438,18 @@ def create_ezfio_stuff(dict_ezfio_cfg, config_or_default="config"):
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# It is the last so we don't need to right align it
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str_size = size_format_to_ezfio(size_raw) if size_raw else ""
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if "default" in provider_info and provider_info["default"].fortran.startswith("="):
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str_default = provider_info["default"].fortran.replace('.', '_')
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else:
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str_default = ""
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# Get the string in to good format (left align and co)
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str_name = str_name_format(name_raw)
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str_fortran_type = str_type_format(fortran_type_raw)
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# Return the string
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if config_or_default == "config":
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s = " {0} {1} {2}".format(str_name, str_fortran_type, str_size)
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s = " {0} {1} {2} {3}".format(str_name, str_fortran_type, str_size, str_default)
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elif config_or_default == "default":
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try:
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str_value = provider_info["default"].ocaml
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@ -43,7 +43,8 @@ class H_apply(object):
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self.perturbation = None
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#s["omp_parallel"] = """!$OMP PARALLEL DEFAULT(NONE) &
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s["omp_parallel"] = """!$OMP PARALLEL DEFAULT(SHARED) &
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s["omp_parallel"] = """ PROVIDE elec_num_tab
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!$OMP PARALLEL DEFAULT(SHARED) &
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!$OMP PRIVATE(i,j,k,l,keys_out,hole,particle, &
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!$OMP occ_particle,occ_hole,j_a,k_a,other_spin, &
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!$OMP hole_save,ispin,jj,l_a,ib_jb_pairs,array_pairs, &
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1
src/.gitignore
vendored
1
src/.gitignore
vendored
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@ -23,3 +23,4 @@ QmcChem
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Selectors_full
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Selectors_no_sorted
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SingleRefMethod
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Casino
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@ -6,7 +6,7 @@ interface: ezfio
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[ao_num]
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type: integer
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doc: number of ao
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interface: ezfio
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interface: ezfio, provider
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[ao_prim_num]
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type: integer
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@ -17,7 +17,7 @@ interface: ezfio
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[ao_prim_num_max]
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type: integer
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doc: number of power
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size: =maxval(ao_basis.ao_prim_num)
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default: =maxval(ao_basis.ao_prim_num)
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interface: ezfio
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[ao_nucl]
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@ -46,61 +46,61 @@ Documentation
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.. Do not edit this section. It was auto-generated from the
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.. by the `update_README.py` script.
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`ao_coef <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L62>`_
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`ao_coef <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L55>`_
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AO Coefficients, read from input. Those should not be used directly, as
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the MOs are expressed on the basis of **normalized** AOs.
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`ao_coef_normalized <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L84>`_
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`ao_coef_normalized <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L77>`_
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Coefficients including the AO normalization
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`ao_coef_normalized_ordered <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L107>`_
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`ao_coef_normalized_ordered <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L100>`_
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Sorted primitives to accelerate 4 index MO transformation
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`ao_coef_normalized_ordered_transp <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L133>`_
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`ao_coef_normalized_ordered_transp <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L126>`_
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Transposed ao_coef_normalized_ordered
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`ao_expo <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L41>`_
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`ao_expo <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L34>`_
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AO Exponents read from input
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`ao_expo_ordered <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L108>`_
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`ao_expo_ordered <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L101>`_
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Sorted primitives to accelerate 4 index MO transformation
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`ao_expo_ordered_transp <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L147>`_
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`ao_expo_ordered_transp <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L140>`_
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Transposed ao_expo_ordered
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`ao_l <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L162>`_
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`ao_l <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L155>`_
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ao_l = l value of the AO: a+b+c in x^a y^b z^c
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`ao_l_char <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L163>`_
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`ao_l_char <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L156>`_
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ao_l = l value of the AO: a+b+c in x^a y^b z^c
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`ao_l_char_space <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L311>`_
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||||
`ao_l_char_space <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L304>`_
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Undocumented
|
||||
|
||||
|
||||
`ao_md5 <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L403>`_
|
||||
`ao_md5 <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L396>`_
|
||||
MD5 key characteristic of the AO basis
|
||||
|
||||
|
||||
`ao_nucl <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L209>`_
|
||||
`ao_nucl <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L202>`_
|
||||
Index of the nuclei on which the ao is centered
|
||||
|
||||
|
||||
`ao_num <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L1>`_
|
||||
Number of atomic orbitals
|
||||
`ao_num <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L6>`_
|
||||
number of ao
|
||||
|
||||
|
||||
`ao_num_align <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L2>`_
|
||||
Number of atomic orbitals
|
||||
`ao_num_align <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L1>`_
|
||||
Number of atomic orbitals align
|
||||
|
||||
|
||||
`ao_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ao_overlap.irp.f#L1>`_
|
||||
|
|
@ -128,27 +128,27 @@ Documentation
|
|||
:math:`\int \chi_i(r) \chi_j(r) dr)`
|
||||
|
||||
|
||||
`ao_power <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L19>`_
|
||||
`ao_power <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L12>`_
|
||||
Powers of x,y and z read from input
|
||||
|
||||
|
||||
`ao_prim_num <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L177>`_
|
||||
`ao_prim_num <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L170>`_
|
||||
Number of primitives per atomic orbital
|
||||
|
||||
|
||||
`ao_prim_num_max <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L199>`_
|
||||
`ao_prim_num_max <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L192>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`ao_prim_num_max_align <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L200>`_
|
||||
`ao_prim_num_max_align <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L193>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`l_to_charater <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L218>`_
|
||||
`l_to_charater <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L211>`_
|
||||
character corresponding to the "L" value of an AO orbital
|
||||
|
||||
|
||||
`n_aos_max <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L231>`_
|
||||
`n_aos_max <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L224>`_
|
||||
Number of AOs per atom
|
||||
|
||||
|
||||
|
|
@ -160,21 +160,21 @@ Documentation
|
|||
Undocumented
|
||||
|
||||
|
||||
`nucl_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L244>`_
|
||||
`nucl_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L237>`_
|
||||
List of AOs attached on each atom
|
||||
|
||||
|
||||
`nucl_list_shell_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L262>`_
|
||||
`nucl_list_shell_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L255>`_
|
||||
Index of the shell type Aos and of the corresponding Aos
|
||||
Per convention, for P,D,F and G AOs, we take the index
|
||||
of the AO with the the corresponding power in the "X" axis
|
||||
|
||||
|
||||
`nucl_n_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L230>`_
|
||||
`nucl_n_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L223>`_
|
||||
Number of AOs per atom
|
||||
|
||||
|
||||
`nucl_num_shell_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L263>`_
|
||||
`nucl_num_shell_aos <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/aos.irp.f#L256>`_
|
||||
Index of the shell type Aos and of the corresponding Aos
|
||||
Per convention, for P,D,F and G AOs, we take the index
|
||||
of the AO with the the corresponding power in the "X" axis
|
||||
|
|
|
|||
|
|
@ -1,17 +1,10 @@
|
|||
BEGIN_PROVIDER [ integer, ao_num ]
|
||||
&BEGIN_PROVIDER [ integer, ao_num_align ]
|
||||
BEGIN_PROVIDER [ integer, ao_num_align ]
|
||||
implicit none
|
||||
|
||||
BEGIN_DOC
|
||||
! Number of atomic orbitals
|
||||
! Number of atomic orbitals align
|
||||
END_DOC
|
||||
|
||||
ao_num = -1
|
||||
PROVIDE ezfio_filename
|
||||
call ezfio_get_ao_basis_ao_num(ao_num)
|
||||
if (ao_num <= 0) then
|
||||
stop 'Number of contracted gaussians should be > 0'
|
||||
endif
|
||||
integer :: align_double
|
||||
ao_num_align = align_double(ao_num)
|
||||
END_PROVIDER
|
||||
|
|
|
|||
|
|
@ -1,15 +1,15 @@
|
|||
[elec_alpha_num]
|
||||
type: integer
|
||||
doc: elec_alpha_num
|
||||
interface: ezfio
|
||||
type: Positive_int
|
||||
doc: Numbers of electrons alpha ("up")
|
||||
interface: ezfio, provider
|
||||
|
||||
[elec_beta_num]
|
||||
type: integer
|
||||
doc: elec_beta_num
|
||||
interface: ezfio
|
||||
type: Positive_int
|
||||
doc: Numbers of electrons beta ("down")
|
||||
interface: ezfio, provider
|
||||
|
||||
[elec_num]
|
||||
type: integer
|
||||
doc: name of the ao basis
|
||||
size: =(electrons.elec_alpha_num + electrons.elec_beta_num)
|
||||
interface: ezfio
|
||||
type: Positive_int
|
||||
doc: Numbers total of electrons (alpha + beta)
|
||||
default: =(electrons.elec_alpha_num + electrons.elec_beta_num)
|
||||
interface: ezfio, provider
|
||||
|
|
@ -34,18 +34,18 @@ Documentation
|
|||
.. Do not edit this section. It was auto-generated from the
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
`elec_alpha_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/electrons.irp.f#L1>`_
|
||||
Numbers of alpha ("up") , beta ("down") and total electrons
|
||||
|
||||
|
||||
`elec_beta_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/electrons.irp.f#L2>`_
|
||||
Numbers of alpha ("up") , beta ("down") and total electrons
|
||||
|
||||
|
||||
`elec_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/electrons.irp.f#L3>`_
|
||||
Numbers of alpha ("up") , beta ("down") and total electrons
|
||||
|
||||
|
||||
`elec_num_tab <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/electrons.irp.f#L4>`_
|
||||
`elec_alpha_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/ezfio_interface.irp.f#L50>`_
|
||||
Numbers of electrons alpha ("up")
|
||||
|
||||
|
||||
`elec_beta_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/ezfio_interface.irp.f#L6>`_
|
||||
Numbers of electrons beta ("down")
|
||||
|
||||
|
||||
`elec_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/ezfio_interface.irp.f#L28>`_
|
||||
Numbers total of electrons (alpha + beta)
|
||||
|
||||
|
||||
`elec_num_tab <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/electrons.irp.f#L1>`_
|
||||
Numbers of alpha ("up") , beta ("down") and total electrons
|
||||
|
||||
|
|
|
|||
|
|
@ -1,29 +1,13 @@
|
|||
BEGIN_PROVIDER [ integer, elec_alpha_num ]
|
||||
&BEGIN_PROVIDER [ integer, elec_beta_num ]
|
||||
&BEGIN_PROVIDER [ integer, elec_num ]
|
||||
&BEGIN_PROVIDER [ integer, elec_num_tab, (2) ]
|
||||
BEGIN_PROVIDER [ integer, elec_num_tab, (2)]
|
||||
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Numbers of alpha ("up") , beta ("down") and total electrons
|
||||
END_DOC
|
||||
PROVIDE ezfio_filename
|
||||
call ezfio_get_electrons_elec_alpha_num(elec_alpha_num)
|
||||
call ezfio_get_electrons_elec_beta_num(elec_beta_num)
|
||||
call ezfio_get_electrons_elec_num(elec_num)
|
||||
|
||||
elec_num_tab(1) = elec_alpha_num
|
||||
elec_num_tab(2) = elec_beta_num
|
||||
ASSERT (elec_alpha_num > 0)
|
||||
ASSERT (elec_beta_num >= 0)
|
||||
call write_time(output_Electrons)
|
||||
call write_int(output_Electrons,elec_num, &
|
||||
'Number of electrons' )
|
||||
call write_int(output_Electrons,elec_alpha_num, &
|
||||
'Number of alpha electrons' )
|
||||
call write_int(output_Electrons,elec_beta_num, &
|
||||
'Number of beta electrons' )
|
||||
write(output_Electrons,*)
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user