mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-02 03:15:29 +02:00
Add suport of symlink in src
This commit is contained in:
Thomas Applencourt
parent
65085df038
commit
a0fada5676
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@ -67,6 +67,10 @@ Sym_link = namedtuple('Sym_link', ['source', 'destination'])
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module_instance = ModuleHandler()
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def real_join(*args):
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return os.path.realpath(join(*args))
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# _
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# |_ ._ _. ._ o _. |_ | _ _
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# |_ | | \/ \/ (_| | | (_| |_) | (/_ _>
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@ -101,13 +105,13 @@ def dict_module_genelogy_path(d_module_genelogy):
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"""
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d = dict()
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for module_rel, l_children_rel in d_module_genelogy.iteritems():
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module_abs = join(QP_ROOT_SRC, module_rel)
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module_abs = real_join(QP_ROOT_SRC, module_rel)
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p = Path(module_abs, module_rel)
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try:
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d[p] = Path(join(QP_ROOT_SRC, l_children_rel), l_children_rel)
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d[p] = Path(real_join(QP_ROOT_SRC, l_children_rel), l_children_rel)
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except:
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d[p] = [Path(join(QP_ROOT_SRC, children), children)
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d[p] = [Path(real_join(QP_ROOT_SRC, children), children)
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for children in l_children_rel]
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return d
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@ -123,11 +127,10 @@ def get_l_module_with_ezfio_cfg():
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Return all the module who have a EZFIO.cfg
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"""
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from os import listdir
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from os.path import isfile, join
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qp_src = QP_ROOT_SRC
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from os.path import isfile
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return [join(qp_src, m) for m in listdir(qp_src)
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if isfile(join(qp_src, m, "EZFIO.cfg"))]
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return [real_join(QP_ROOT_SRC, m) for m in listdir(QP_ROOT_SRC)
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if isfile(real_join(QP_ROOT_SRC, m, "EZFIO.cfg"))]
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def get_l_ezfio_config():
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@ -139,9 +142,12 @@ def get_l_ezfio_config():
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cmd = "{0}/*/*.ezfio_config".format(QP_ROOT_SRC)
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for path_in_module in glob.glob(cmd):
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name_lower = os.path.split(path_in_module)[1].lower()
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real_path = real_join(path_in_module)
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name_lower = os.path.split(real_path)[1].lower()
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path_in_ezfio = join(QP_ROOT_EZFIO, "config", name_lower)
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l.append(EZ_config_path(path_in_module, path_in_ezfio))
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l.append(EZ_config_path(real_path, path_in_ezfio))
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return l
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34
src/Full_CI/.gitignore
vendored
34
src/Full_CI/.gitignore
vendored
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@ -1,34 +0,0 @@
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#
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# Do not modify this file. Add your ignored files to the gitignore
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# (without the dot at the beginning) file.
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#
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IRPF90_temp
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IRPF90_man
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irpf90.make
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tags
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Makefile.depend
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irpf90_entities
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build.ninja
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.ninja_log
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.ninja_deps
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Generators_full
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Pseudo
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Integrals_Monoelec
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Bitmask
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Integrals_Bielec
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AOs
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Selectors_full
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MOs
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Hartree_Fock
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Perturbation
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Determinants
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Electrons
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Utils
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Properties
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Nuclei
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MOGuess
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Ezfio_files
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target_pt2
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full_ci
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var_pt2_ratio
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full_ci_no_skip
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@ -1,10 +0,0 @@
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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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[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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@ -1,44 +0,0 @@
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use bitmasks
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BEGIN_SHELL [ /usr/bin/env python ]
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from generate_h_apply import *
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s = H_apply("FCI")
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s.set_selection_pt2("epstein_nesbet_2x2")
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print s
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s = H_apply("FCI_PT2")
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s.set_perturbation("epstein_nesbet_2x2")
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print s
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s = H_apply("FCI_no_skip")
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s.set_selection_pt2("epstein_nesbet_2x2")
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s.unset_skip()
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print s
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s = H_apply("FCI_mono")
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s.set_selection_pt2("epstein_nesbet_2x2")
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s.unset_double_excitations()
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print s
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s = H_apply("select_mono_delta_rho")
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s.unset_double_excitations()
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s.set_selection_pt2("delta_rho_one_point")
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print s
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s = H_apply("pt2_mono_delta_rho")
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s.unset_double_excitations()
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s.set_perturbation("delta_rho_one_point")
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print s
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s = H_apply("select_mono_di_delta_rho")
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s.set_selection_pt2("delta_rho_one_point")
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print s
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s = H_apply("pt2_mono_di_delta_rho")
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s.set_perturbation("delta_rho_one_point")
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print s
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END_SHELL
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@ -1 +0,0 @@
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Perturbation Selectors_full Generators_full
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@ -1,167 +0,0 @@
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==============
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Full_CI Module
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==============
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Performs a perturbatively selected Full-CI.
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Documentation
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=============
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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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`full_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/full_ci_no_skip.irp.f#L1>`_
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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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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_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1>`_
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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 <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2712>`_
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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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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`var_pt2_ratio_run <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/var_pt2_ratio.irp.f#L1>`_
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Undocumented
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Needed Modules
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==============
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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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.. image:: tree_dependency.png
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* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
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* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
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* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full>`_
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@ -1,91 +0,0 @@
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program full_ci
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implicit none
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integer :: i,k
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double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
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integer :: N_st, degree
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N_st = N_states
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allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st))
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character*(64) :: perturbation
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pt2 = 1.d0
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diag_algorithm = "Lapack"
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if (N_det > N_det_max) then
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call diagonalize_CI
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call save_wavefunction
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psi_det = psi_det_sorted
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psi_coef = psi_coef_sorted
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N_det = N_det_max
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soft_touch N_det psi_det psi_coef
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call diagonalize_CI
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call save_wavefunction
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print *, 'N_det = ', N_det
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print *, 'N_states = ', N_states
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print *, 'PT2 = ', pt2
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print *, 'E = ', CI_energy
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print *, 'E+PT2 = ', CI_energy+pt2
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print *, '-----'
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endif
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double precision :: i_H_psi_array(N_states),diag_H_mat_elem,h,i_O1_psi_array(N_states)
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if(read_wf)then
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call i_H_psi(psi_det(1,1,N_det),psi_det,psi_coef,N_int,N_det,psi_det_size,N_states,i_H_psi_array)
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h = diag_H_mat_elem(psi_det(1,1,N_det),N_int)
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selection_criterion = dabs(psi_coef(N_det,1) * (i_H_psi_array(1) - h * psi_coef(N_det,1))) * 0.1d0
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soft_touch selection_criterion
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endif
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integer :: n_det_before
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print*,'Beginning the selection ...'
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do while (N_det < N_det_max.and.maxval(abs(pt2(1:N_st))) > pt2_max)
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n_det_before = N_det
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call H_apply_FCI(pt2, norm_pert, H_pert_diag, N_st)
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PROVIDE psi_coef
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PROVIDE psi_det
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PROVIDE psi_det_sorted
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if (N_det > N_det_max) then
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psi_det = psi_det_sorted
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psi_coef = psi_coef_sorted
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N_det = N_det_max
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soft_touch N_det psi_det psi_coef
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endif
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call diagonalize_CI
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call save_wavefunction
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if(n_det_before == N_det)then
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selection_criterion = selection_criterion * 0.5d0
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endif
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print *, 'N_det = ', N_det
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print *, 'N_states = ', N_states
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print *, 'PT2 = ', pt2
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print *, 'E = ', CI_energy
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print *, 'E+PT2 = ', CI_energy+pt2
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print *, '-----'
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call ezfio_set_full_ci_energy(CI_energy)
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if (abort_all) then
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exit
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endif
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enddo
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N_det = min(N_det_max,N_det)
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touch N_det psi_det psi_coef
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call diagonalize_CI
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if(do_pt2_end)then
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print*,'Last iteration only to compute the PT2'
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threshold_selectors = 1.d0
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threshold_generators = 0.999d0
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call H_apply_FCI_PT2(pt2, norm_pert, H_pert_diag, N_st)
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print *, 'Final step'
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print *, 'N_det = ', N_det
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print *, 'N_states = ', N_states
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print *, 'PT2 = ', pt2
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print *, 'E = ', CI_energy
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print *, 'E+PT2 = ', CI_energy+pt2
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print *, '-----'
|
||||
call ezfio_set_full_ci_energy_pt2(CI_energy+pt2)
|
||||
endif
|
||||
call save_wavefunction
|
||||
deallocate(pt2,norm_pert)
|
||||
end
|
||||
|
|
@ -1,91 +0,0 @@
|
|||
program full_ci
|
||||
implicit none
|
||||
integer :: i,k
|
||||
|
||||
|
||||
double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
|
||||
integer :: N_st, degree
|
||||
N_st = N_states
|
||||
allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st))
|
||||
character*(64) :: perturbation
|
||||
|
||||
pt2 = 1.d0
|
||||
diag_algorithm = "Lapack"
|
||||
if (N_det > N_det_max) then
|
||||
call diagonalize_CI
|
||||
call save_wavefunction
|
||||
psi_det = psi_det_sorted
|
||||
psi_coef = psi_coef_sorted
|
||||
N_det = N_det_max
|
||||
soft_touch N_det psi_det psi_coef
|
||||
call diagonalize_CI
|
||||
call save_wavefunction
|
||||
print *, 'N_det = ', N_det
|
||||
print *, 'N_states = ', N_states
|
||||
print *, 'PT2 = ', pt2
|
||||
print *, 'E = ', CI_energy
|
||||
print *, 'E+PT2 = ', CI_energy+pt2
|
||||
print *, '-----'
|
||||
endif
|
||||
double precision :: i_H_psi_array(N_states),diag_H_mat_elem,h,i_O1_psi_array(N_states)
|
||||
if(read_wf)then
|
||||
call i_H_psi(psi_det(1,1,N_det),psi_det,psi_coef,N_int,N_det,psi_det_size,N_states,i_H_psi_array)
|
||||
h = diag_H_mat_elem(psi_det(1,1,N_det),N_int)
|
||||
selection_criterion = dabs(psi_coef(N_det,1) * (i_H_psi_array(1) - h * psi_coef(N_det,1))) * 0.1d0
|
||||
soft_touch selection_criterion
|
||||
endif
|
||||
|
||||
|
||||
integer :: n_det_before
|
||||
print*,'Beginning the selection ...'
|
||||
do while (N_det < N_det_max.and.maxval(abs(pt2(1:N_st))) > pt2_max)
|
||||
n_det_before = N_det
|
||||
call H_apply_FCI_no_skip(pt2, norm_pert, H_pert_diag, N_st)
|
||||
|
||||
PROVIDE psi_coef
|
||||
PROVIDE psi_det
|
||||
PROVIDE psi_det_sorted
|
||||
|
||||
if (N_det > N_det_max) then
|
||||
psi_det = psi_det_sorted
|
||||
psi_coef = psi_coef_sorted
|
||||
N_det = N_det_max
|
||||
soft_touch N_det psi_det psi_coef
|
||||
endif
|
||||
call diagonalize_CI
|
||||
call save_wavefunction
|
||||
if(n_det_before == N_det)then
|
||||
selection_criterion = selection_criterion * 0.5d0
|
||||
endif
|
||||
print *, 'N_det = ', N_det
|
||||
print *, 'N_states = ', N_states
|
||||
print *, 'PT2 = ', pt2
|
||||
print *, 'E = ', CI_energy
|
||||
print *, 'E+PT2 = ', CI_energy+pt2
|
||||
print *, '-----'
|
||||
call ezfio_set_full_ci_energy(CI_energy)
|
||||
if (abort_all) then
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
N_det = min(N_det_max,N_det)
|
||||
touch N_det psi_det psi_coef
|
||||
call diagonalize_CI
|
||||
if(do_pt2_end)then
|
||||
print*,'Last iteration only to compute the PT2'
|
||||
threshold_selectors = 1.d0
|
||||
threshold_generators = 0.999d0
|
||||
call H_apply_FCI_PT2(pt2, norm_pert, H_pert_diag, N_st)
|
||||
|
||||
print *, 'Final step'
|
||||
print *, 'N_det = ', N_det
|
||||
print *, 'N_states = ', N_states
|
||||
print *, 'PT2 = ', pt2
|
||||
print *, 'E = ', CI_energy
|
||||
print *, 'E+PT2 = ', CI_energy+pt2
|
||||
print *, '-----'
|
||||
call ezfio_set_full_ci_energy_pt2(CI_energy+pt2)
|
||||
endif
|
||||
call save_wavefunction
|
||||
deallocate(pt2,norm_pert)
|
||||
end
|
||||
|
|
@ -1,76 +0,0 @@
|
|||
program var_pt2_ratio_run
|
||||
implicit none
|
||||
integer :: i,k
|
||||
|
||||
|
||||
double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
|
||||
integer :: N_st, degree
|
||||
N_st = N_states
|
||||
allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st))
|
||||
character*(64) :: perturbation
|
||||
|
||||
double precision, allocatable :: psi_det_save(:,:,:), psi_coef_save(:,:)
|
||||
|
||||
double precision :: E_fci, E_var, ratio, E_ref
|
||||
integer :: Nmin, Nmax
|
||||
|
||||
pt2 = -(pt2_max+1.d0)
|
||||
diag_algorithm = "Lapack"
|
||||
|
||||
ratio = 0.d0
|
||||
Nmin=1
|
||||
do while (dabs(pt2(1)) > pt2_max)
|
||||
call H_apply_FCI(pt2, norm_pert, H_pert_diag, N_st)
|
||||
psi_det = psi_det_sorted
|
||||
psi_coef = psi_coef_sorted
|
||||
soft_touch N_det psi_det psi_coef
|
||||
call diagonalize_CI
|
||||
ratio = (CI_energy(1) - HF_energy) / (CI_energy(1)+pt2(1) - HF_energy)
|
||||
enddo
|
||||
|
||||
threshold_selectors = 1.d0
|
||||
threshold_generators = 0.999d0
|
||||
call diagonalize_CI
|
||||
call H_apply_FCI_PT2(pt2, norm_pert, H_pert_diag, N_st)
|
||||
E_ref = CI_energy(1) + pt2(1)
|
||||
threshold_selectors = 0.99d0
|
||||
threshold_generators = 0.98d0
|
||||
|
||||
var_pt2_ratio = (E_ref + pt2_max - HF_energy) / (E_ref - HF_energy)
|
||||
TOUCH var_pt2_ratio
|
||||
|
||||
Nmax=max(10000,3*N_det)
|
||||
Nmin=1
|
||||
do while (Nmax-Nmin > 1)
|
||||
ratio = (CI_energy(1) - HF_energy) / (E_ref - HF_energy)
|
||||
|
||||
if (ratio < var_pt2_ratio) then
|
||||
Nmin = N_det
|
||||
! Nmax = max(Nmax,Nmin+10)
|
||||
! Select new determinants
|
||||
call H_apply_FCI(pt2, norm_pert, H_pert_diag, N_st)
|
||||
N_det = min(N_det,Nmax)
|
||||
else
|
||||
Nmax = N_det
|
||||
N_det = Nmin + (Nmax-Nmin)/2
|
||||
endif
|
||||
|
||||
psi_det = psi_det_sorted
|
||||
psi_coef = psi_coef_sorted
|
||||
soft_touch N_det psi_det psi_coef
|
||||
call diagonalize_CI
|
||||
call save_wavefunction
|
||||
print *, 'Det min, Det max: ', Nmin, Nmax
|
||||
print *, 'Ratio : ', ratio, ' ~ ', var_pt2_ratio
|
||||
print *, 'HF_energy = ', HF_energy
|
||||
print *, 'Est FCI = ', E_ref
|
||||
print *, 'PT2 = ', pt2(1)
|
||||
print *, 'N_det = ', N_det
|
||||
print *, 'E = ', CI_energy(1)
|
||||
call ezfio_set_full_ci_energy(CI_energy)
|
||||
if (abort_all) then
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
deallocate(pt2,norm_pert)
|
||||
end
|
||||
Binary file not shown.
|
Before Width: | Height: | Size: 100 KiB |
|
|
@ -1,71 +0,0 @@
|
|||
program var_pt2_ratio_run
|
||||
implicit none
|
||||
integer :: i,k
|
||||
|
||||
|
||||
double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
|
||||
integer :: N_st, degree
|
||||
N_st = N_states
|
||||
allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st))
|
||||
character*(64) :: perturbation
|
||||
|
||||
double precision, allocatable :: psi_det_save(:,:,:), psi_coef_save(:,:)
|
||||
|
||||
double precision :: E_fci, E_var, ratio, E_ref
|
||||
integer :: Nmin, Nmax
|
||||
|
||||
pt2 = 1.d0
|
||||
diag_algorithm = "Lapack"
|
||||
|
||||
ratio = 0.d0
|
||||
Nmin=1
|
||||
do while (ratio < var_pt2_ratio)
|
||||
call H_apply_FCI(pt2, norm_pert, H_pert_diag, N_st)
|
||||
psi_det = psi_det_sorted
|
||||
psi_coef = psi_coef_sorted
|
||||
soft_touch N_det psi_det psi_coef
|
||||
call diagonalize_CI
|
||||
ratio = (CI_energy(1) - HF_energy) / (CI_energy(1)+pt2(1) - HF_energy)
|
||||
enddo
|
||||
|
||||
threshold_selectors = 1.d0
|
||||
threshold_generators = 0.999d0
|
||||
call diagonalize_CI
|
||||
call H_apply_FCI_PT2(pt2, norm_pert, H_pert_diag, N_st)
|
||||
E_ref = CI_energy(1) + pt2(1)
|
||||
threshold_selectors = 0.999d0
|
||||
threshold_generators = 0.99d0
|
||||
|
||||
Nmax=N_det
|
||||
Nmin=1
|
||||
do while (Nmax-Nmin > 1)
|
||||
ratio = (CI_energy(1) - HF_energy) / (E_ref - HF_energy)
|
||||
|
||||
if (ratio < var_pt2_ratio) then
|
||||
Nmin = N_det
|
||||
Nmax = max(Nmax,Nmin+10)
|
||||
! Select new determinants
|
||||
call H_apply_FCI(pt2, norm_pert, H_pert_diag, N_st)
|
||||
else
|
||||
Nmax = N_det
|
||||
N_det = Nmin + (Nmax-Nmin)/2
|
||||
endif
|
||||
|
||||
psi_det = psi_det_sorted
|
||||
psi_coef = psi_coef_sorted
|
||||
soft_touch N_det psi_det psi_coef
|
||||
call diagonalize_CI
|
||||
call save_wavefunction
|
||||
print *, 'Det min, Det max: ', Nmin, Nmax
|
||||
print *, 'Ratio : ', ratio, ' ~ ', var_pt2_ratio
|
||||
print *, 'HF_energy = ', HF_energy
|
||||
print *, 'Est FCI = ', E_ref
|
||||
print *, 'N_det = ', N_det
|
||||
print *, 'E = ', CI_energy(1)
|
||||
call ezfio_set_full_ci_energy(CI_energy)
|
||||
if (abort_all) then
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
deallocate(pt2,norm_pert)
|
||||
end
|
||||
26
src/Hartree_Fock/.gitignore
vendored
26
src/Hartree_Fock/.gitignore
vendored
|
|
@ -1,26 +0,0 @@
|
|||
#
|
||||
# Do not modify this file. Add your ignored files to the gitignore
|
||||
# (without the dot at the beginning) file.
|
||||
#
|
||||
IRPF90_temp
|
||||
IRPF90_man
|
||||
irpf90.make
|
||||
tags
|
||||
Makefile.depend
|
||||
irpf90_entities
|
||||
build.ninja
|
||||
.ninja_log
|
||||
.ninja_deps
|
||||
Pseudo
|
||||
Integrals_Monoelec
|
||||
Bitmask
|
||||
Integrals_Bielec
|
||||
AOs
|
||||
MOs
|
||||
Electrons
|
||||
Utils
|
||||
Nuclei
|
||||
MOGuess
|
||||
Ezfio_files
|
||||
Huckel_guess
|
||||
SCF
|
||||
|
|
@ -1,22 +0,0 @@
|
|||
[thresh_scf]
|
||||
type: Threshold
|
||||
doc: Threshold on the convergence of the Hartree Fock energy
|
||||
interface: input
|
||||
default: 1.e-10
|
||||
|
||||
[n_it_scf_max]
|
||||
type: Strictly_positive_int
|
||||
doc: Maximum number of SCF iterations
|
||||
interface: input
|
||||
default: 200
|
||||
|
||||
[mo_guess_type]
|
||||
type: MO_guess
|
||||
doc: Initial MO guess. Can be [ Huckel | HCore ]
|
||||
interface: input
|
||||
default: Huckel
|
||||
|
||||
[energy]
|
||||
type: double precision
|
||||
doc: Calculated HF energy
|
||||
interface: output
|
||||
|
|
@ -1,364 +0,0 @@
|
|||
BEGIN_PROVIDER [ double precision, Fock_matrix_mo, (mo_tot_num_align,mo_tot_num) ]
|
||||
&BEGIN_PROVIDER [ double precision, Fock_matrix_diag_mo, (mo_tot_num)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Fock matrix on the MO basis.
|
||||
! For open shells, the ROHF Fock Matrix is
|
||||
!
|
||||
! | F-K | F + K/2 | F |
|
||||
! |---------------------------------|
|
||||
! | F + K/2 | F | F - K/2 |
|
||||
! |---------------------------------|
|
||||
! | F | F - K/2 | F + K |
|
||||
!
|
||||
! F = 1/2 (Fa + Fb)
|
||||
!
|
||||
! K = Fb - Fa
|
||||
!
|
||||
END_DOC
|
||||
integer :: i,j,n
|
||||
if (elec_alpha_num == elec_beta_num) then
|
||||
Fock_matrix_mo = Fock_matrix_alpha_mo
|
||||
else
|
||||
|
||||
do j=1,elec_beta_num
|
||||
! F-K
|
||||
do i=1,elec_beta_num
|
||||
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))&
|
||||
- (Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j))
|
||||
enddo
|
||||
! F+K/2
|
||||
do i=elec_beta_num+1,elec_alpha_num
|
||||
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))&
|
||||
+ 0.5d0*(Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j))
|
||||
enddo
|
||||
! F
|
||||
do i=elec_alpha_num+1, mo_tot_num
|
||||
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do j=elec_beta_num+1,elec_alpha_num
|
||||
! F+K/2
|
||||
do i=1,elec_beta_num
|
||||
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))&
|
||||
+ 0.5d0*(Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j))
|
||||
enddo
|
||||
! F
|
||||
do i=elec_beta_num+1,elec_alpha_num
|
||||
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))
|
||||
enddo
|
||||
! F-K/2
|
||||
do i=elec_alpha_num+1, mo_tot_num
|
||||
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))&
|
||||
- 0.5d0*(Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j))
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do j=elec_alpha_num+1, mo_tot_num
|
||||
! F
|
||||
do i=1,elec_beta_num
|
||||
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))
|
||||
enddo
|
||||
! F-K/2
|
||||
do i=elec_beta_num+1,elec_alpha_num
|
||||
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j))&
|
||||
- 0.5d0*(Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j))
|
||||
enddo
|
||||
! F+K
|
||||
do i=elec_alpha_num+1,mo_tot_num
|
||||
Fock_matrix_mo(i,j) = 0.5d0*(Fock_matrix_alpha_mo(i,j)+Fock_matrix_beta_mo(i,j)) &
|
||||
+ (Fock_matrix_beta_mo(i,j) - Fock_matrix_alpha_mo(i,j))
|
||||
enddo
|
||||
enddo
|
||||
|
||||
endif
|
||||
do i = 1, mo_tot_num
|
||||
Fock_matrix_diag_mo(i) = Fock_matrix_mo(i,i)
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, Fock_matrix_alpha_ao, (ao_num_align, ao_num) ]
|
||||
&BEGIN_PROVIDER [ double precision, Fock_matrix_beta_ao, (ao_num_align, ao_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Alpha Fock matrix in AO basis set
|
||||
END_DOC
|
||||
|
||||
integer :: i,j
|
||||
do j=1,ao_num
|
||||
!DIR$ VECTOR ALIGNED
|
||||
do i=1,ao_num
|
||||
Fock_matrix_alpha_ao(i,j) = ao_mono_elec_integral(i,j) + ao_bi_elec_integral_alpha(i,j)
|
||||
Fock_matrix_beta_ao (i,j) = ao_mono_elec_integral(i,j) + ao_bi_elec_integral_beta (i,j)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, ao_bi_elec_integral_alpha, (ao_num_align, ao_num) ]
|
||||
&BEGIN_PROVIDER [ double precision, ao_bi_elec_integral_beta , (ao_num_align, ao_num) ]
|
||||
use map_module
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Alpha Fock matrix in AO basis set
|
||||
END_DOC
|
||||
|
||||
integer :: i,j,k,l,k1,r,s
|
||||
integer*8 :: p,q
|
||||
double precision :: integral
|
||||
double precision :: ao_bielec_integral
|
||||
if (do_direct_integrals) then
|
||||
|
||||
ao_bi_elec_integral_alpha = 0.d0
|
||||
ao_bi_elec_integral_beta = 0.d0
|
||||
!$OMP PARALLEL DEFAULT(NONE) &
|
||||
!$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,i8,keys,values,p,q,r,s)&
|
||||
!$OMP SHARED(ao_num,HF_density_matrix_ao_alpha,HF_density_matrix_ao_beta,&
|
||||
!$OMP ao_integrals_map,ao_integrals_threshold, ao_bielec_integral_schwartz, &
|
||||
!$OMP ao_overlap_abs) &
|
||||
!$OMP REDUCTION(+:ao_bi_elec_integral_alpha,ao_bi_elec_integral_beta)
|
||||
|
||||
allocate(keys(1), values(1))
|
||||
|
||||
q = ao_num*ao_num*ao_num*ao_num
|
||||
!$OMP DO SCHEDULE(dynamic)
|
||||
do p=1_8,q
|
||||
call bielec_integrals_index_reverse(kk,ii,ll,jj,p)
|
||||
if ( (kk(1)>ao_num).or. &
|
||||
(ii(1)>ao_num).or. &
|
||||
(jj(1)>ao_num).or. &
|
||||
(ll(1)>ao_num) ) then
|
||||
cycle
|
||||
endif
|
||||
k = kk(1)
|
||||
i = ii(1)
|
||||
l = ll(1)
|
||||
j = jj(1)
|
||||
|
||||
if (ao_overlap_abs(k,l)*ao_overlap_abs(i,j) &
|
||||
< ao_integrals_threshold) then
|
||||
cycle
|
||||
endif
|
||||
if (ao_bielec_integral_schwartz(k,l)*ao_bielec_integral_schwartz(i,j) &
|
||||
< ao_integrals_threshold) then
|
||||
cycle
|
||||
endif
|
||||
values(1) = ao_bielec_integral(k,l,i,j)
|
||||
if (abs(values(1)) < ao_integrals_threshold) then
|
||||
cycle
|
||||
endif
|
||||
do k2=1,8
|
||||
if (kk(k2)==0) then
|
||||
cycle
|
||||
endif
|
||||
i = ii(k2)
|
||||
j = jj(k2)
|
||||
k = kk(k2)
|
||||
l = ll(k2)
|
||||
integral = (HF_density_matrix_ao_alpha(k,l)+HF_density_matrix_ao_beta(k,l)) * values(1)
|
||||
ao_bi_elec_integral_alpha(i,j) += integral
|
||||
ao_bi_elec_integral_beta (i,j) += integral
|
||||
integral = values(1)
|
||||
ao_bi_elec_integral_alpha(l,j) -= HF_density_matrix_ao_alpha(k,i) * integral
|
||||
ao_bi_elec_integral_beta (l,j) -= HF_density_matrix_ao_beta (k,i) * integral
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
deallocate(keys,values)
|
||||
!$OMP END PARALLEL
|
||||
else
|
||||
PROVIDE ao_bielec_integrals_in_map
|
||||
|
||||
integer(omp_lock_kind) :: lck(ao_num)
|
||||
integer*8 :: i8
|
||||
integer :: ii(8), jj(8), kk(8), ll(8), k2
|
||||
integer(cache_map_size_kind) :: n_elements_max, n_elements
|
||||
integer(key_kind), allocatable :: keys(:)
|
||||
double precision, allocatable :: values(:)
|
||||
|
||||
ao_bi_elec_integral_alpha = 0.d0
|
||||
ao_bi_elec_integral_beta = 0.d0
|
||||
!$OMP PARALLEL DEFAULT(NONE) &
|
||||
!$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,i8,keys,values,n_elements_max,n_elements)&
|
||||
!$OMP SHARED(ao_num,HF_density_matrix_ao_alpha,HF_density_matrix_ao_beta,&
|
||||
!$OMP ao_integrals_map) &
|
||||
!$OMP REDUCTION(+:ao_bi_elec_integral_alpha,ao_bi_elec_integral_beta)
|
||||
|
||||
call get_cache_map_n_elements_max(ao_integrals_map,n_elements_max)
|
||||
allocate(keys(n_elements_max), values(n_elements_max))
|
||||
|
||||
!$OMP DO SCHEDULE(dynamic)
|
||||
do i8=0_8,ao_integrals_map%map_size
|
||||
n_elements = n_elements_max
|
||||
call get_cache_map(ao_integrals_map,i8,keys,values,n_elements)
|
||||
do k1=1,n_elements
|
||||
call bielec_integrals_index_reverse(kk,ii,ll,jj,keys(k1))
|
||||
|
||||
do k2=1,8
|
||||
if (kk(k2)==0) then
|
||||
cycle
|
||||
endif
|
||||
i = ii(k2)
|
||||
j = jj(k2)
|
||||
k = kk(k2)
|
||||
l = ll(k2)
|
||||
integral = (HF_density_matrix_ao_alpha(k,l)+HF_density_matrix_ao_beta(k,l)) * values(k1)
|
||||
ao_bi_elec_integral_alpha(i,j) += integral
|
||||
ao_bi_elec_integral_beta (i,j) += integral
|
||||
integral = values(k1)
|
||||
ao_bi_elec_integral_alpha(l,j) -= HF_density_matrix_ao_alpha(k,i) * integral
|
||||
ao_bi_elec_integral_beta (l,j) -= HF_density_matrix_ao_beta (k,i) * integral
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
deallocate(keys,values)
|
||||
!$OMP END PARALLEL
|
||||
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, Fock_matrix_alpha_mo, (mo_tot_num_align,mo_tot_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Fock matrix on the MO basis
|
||||
END_DOC
|
||||
double precision, allocatable :: T(:,:)
|
||||
allocate ( T(ao_num_align,mo_tot_num) )
|
||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T
|
||||
call dgemm('N','N', ao_num, mo_tot_num, ao_num, &
|
||||
1.d0, Fock_matrix_alpha_ao,size(Fock_matrix_alpha_ao,1), &
|
||||
mo_coef, size(mo_coef,1), &
|
||||
0.d0, T, ao_num_align)
|
||||
call dgemm('T','N', mo_tot_num, mo_tot_num, ao_num, &
|
||||
1.d0, mo_coef,size(mo_coef,1), &
|
||||
T, size(T,1), &
|
||||
0.d0, Fock_matrix_alpha_mo, mo_tot_num_align)
|
||||
deallocate(T)
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, Fock_matrix_beta_mo, (mo_tot_num_align,mo_tot_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Fock matrix on the MO basis
|
||||
END_DOC
|
||||
double precision, allocatable :: T(:,:)
|
||||
allocate ( T(ao_num_align,mo_tot_num) )
|
||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T
|
||||
call dgemm('N','N', ao_num, mo_tot_num, ao_num, &
|
||||
1.d0, Fock_matrix_beta_ao,size(Fock_matrix_beta_ao,1), &
|
||||
mo_coef, size(mo_coef,1), &
|
||||
0.d0, T, ao_num_align)
|
||||
call dgemm('T','N', mo_tot_num, mo_tot_num, ao_num, &
|
||||
1.d0, mo_coef,size(mo_coef,1), &
|
||||
T, size(T,1), &
|
||||
0.d0, Fock_matrix_beta_mo, mo_tot_num_align)
|
||||
deallocate(T)
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, HF_energy ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Hartree-Fock energy
|
||||
END_DOC
|
||||
HF_energy = nuclear_repulsion
|
||||
|
||||
integer :: i,j
|
||||
do j=1,ao_num
|
||||
do i=1,ao_num
|
||||
HF_energy += 0.5d0 * ( &
|
||||
(ao_mono_elec_integral(i,j) + Fock_matrix_alpha_ao(i,j) ) * HF_density_matrix_ao_alpha(i,j) +&
|
||||
(ao_mono_elec_integral(i,j) + Fock_matrix_beta_ao (i,j) ) * HF_density_matrix_ao_beta (i,j) )
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, Fock_matrix_ao, (ao_num_align, ao_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Fock matrix in AO basis set
|
||||
END_DOC
|
||||
|
||||
if (elec_alpha_num == elec_beta_num) then
|
||||
integer :: i,j
|
||||
do j=1,ao_num
|
||||
!DIR$ VECTOR ALIGNED
|
||||
do i=1,ao_num_align
|
||||
Fock_matrix_ao(i,j) = Fock_matrix_alpha_ao(i,j)
|
||||
enddo
|
||||
enddo
|
||||
else
|
||||
double precision, allocatable :: T(:,:), M(:,:)
|
||||
! F_ao = S C F_mo C^t S
|
||||
allocate (T(ao_num_align,ao_num),M(ao_num_align,ao_num))
|
||||
call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0, &
|
||||
ao_overlap, size(ao_overlap,1), &
|
||||
mo_coef, size(mo_coef,1), &
|
||||
0.d0, &
|
||||
M, size(M,1))
|
||||
call dgemm('N','N', ao_num,mo_tot_num,mo_tot_num, 1.d0, &
|
||||
M, size(M,1), &
|
||||
Fock_matrix_mo, size(Fock_matrix_mo,1), &
|
||||
0.d0, &
|
||||
T, size(T,1))
|
||||
call dgemm('N','T', mo_tot_num,ao_num,mo_tot_num, 1.d0, &
|
||||
T, size(T,1), &
|
||||
mo_coef, size(mo_coef,1), &
|
||||
0.d0, &
|
||||
M, size(M,1))
|
||||
call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0, &
|
||||
M, size(M,1), &
|
||||
ao_overlap, size(ao_overlap,1), &
|
||||
0.d0, &
|
||||
Fock_matrix_ao, size(Fock_matrix_ao,1))
|
||||
|
||||
deallocate(T)
|
||||
endif
|
||||
END_PROVIDER
|
||||
|
||||
subroutine Fock_mo_to_ao(FMO,LDFMO,FAO,LDFAO)
|
||||
implicit none
|
||||
integer, intent(in) :: LDFMO ! size(FMO,1)
|
||||
integer, intent(in) :: LDFAO ! size(FAO,1)
|
||||
double precision, intent(in) :: FMO(LDFMO,*)
|
||||
double precision, intent(out) :: FAO(LDFAO,*)
|
||||
|
||||
double precision, allocatable :: T(:,:), M(:,:)
|
||||
! F_ao = S C F_mo C^t S
|
||||
allocate (T(ao_num_align,ao_num),M(ao_num_align,ao_num))
|
||||
call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0, &
|
||||
ao_overlap, size(ao_overlap,1), &
|
||||
mo_coef, size(mo_coef,1), &
|
||||
0.d0, &
|
||||
M, size(M,1))
|
||||
call dgemm('N','N', ao_num,mo_tot_num,mo_tot_num, 1.d0, &
|
||||
M, size(M,1), &
|
||||
FMO, size(FMO,1), &
|
||||
0.d0, &
|
||||
T, size(T,1))
|
||||
call dgemm('N','T', mo_tot_num,ao_num,mo_tot_num, 1.d0, &
|
||||
T, size(T,1), &
|
||||
mo_coef, size(mo_coef,1), &
|
||||
0.d0, &
|
||||
M, size(M,1))
|
||||
call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0, &
|
||||
M, size(M,1), &
|
||||
ao_overlap, size(ao_overlap,1), &
|
||||
0.d0, &
|
||||
FAO, size(FAO,1))
|
||||
deallocate(T,M)
|
||||
end
|
||||
|
||||
|
|
@ -1,41 +0,0 @@
|
|||
BEGIN_PROVIDER [ double precision, HF_density_matrix_ao_alpha, (ao_num_align,ao_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! S^-1 x Alpha density matrix in the AO basis x S^-1
|
||||
END_DOC
|
||||
|
||||
call dgemm('N','T',ao_num,ao_num,elec_alpha_num,1.d0, &
|
||||
mo_coef, size(mo_coef,1), &
|
||||
mo_coef, size(mo_coef,1), 0.d0, &
|
||||
HF_density_matrix_ao_alpha, size(HF_density_matrix_ao_alpha,1))
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, HF_density_matrix_ao_beta, (ao_num_align,ao_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! S^-1 Beta density matrix in the AO basis x S^-1
|
||||
END_DOC
|
||||
|
||||
call dgemm('N','T',ao_num,ao_num,elec_beta_num,1.d0, &
|
||||
mo_coef, size(mo_coef,1), &
|
||||
mo_coef, size(mo_coef,1), 0.d0, &
|
||||
HF_density_matrix_ao_beta, size(HF_density_matrix_ao_beta,1))
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, HF_density_matrix_ao, (ao_num_align,ao_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! S^-1 Density matrix in the AO basis S^-1
|
||||
END_DOC
|
||||
ASSERT (size(HF_density_matrix_ao,1) == size(HF_density_matrix_ao_alpha,1))
|
||||
if (elec_alpha_num== elec_beta_num) then
|
||||
HF_density_matrix_ao = HF_density_matrix_ao_alpha + HF_density_matrix_ao_alpha
|
||||
else
|
||||
ASSERT (size(HF_density_matrix_ao,1) == size(HF_density_matrix_ao_beta ,1))
|
||||
HF_density_matrix_ao = HF_density_matrix_ao_alpha + HF_density_matrix_ao_beta
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
|
@ -1,6 +0,0 @@
|
|||
program guess
|
||||
implicit none
|
||||
character*(64) :: label
|
||||
call huckel_guess
|
||||
|
||||
end
|
||||
|
|
@ -1 +0,0 @@
|
|||
Integrals_Bielec MOGuess
|
||||
|
|
@ -1,152 +0,0 @@
|
|||
===================
|
||||
Hartree-Fock Module
|
||||
===================
|
||||
|
||||
From the 140 molecules of the G2 set, only LiO, ONa don't converge well.
|
||||
|
||||
Needed Modules
|
||||
==============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `Integrals_Bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec>`_
|
||||
* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
`ao_bi_elec_integral_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L102>`_
|
||||
Alpha Fock matrix in AO basis set
|
||||
|
||||
|
||||
`ao_bi_elec_integral_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L103>`_
|
||||
Alpha Fock matrix in AO basis set
|
||||
|
||||
|
||||
`create_guess <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L8>`_
|
||||
Create an MO guess if no MOs are present in the EZFIO directory
|
||||
|
||||
|
||||
`damping_scf <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/damping_SCF.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`diagonal_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L1>`_
|
||||
Diagonal Fock matrix in the MO basis
|
||||
|
||||
|
||||
`diagonal_fock_matrix_mo_sum <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L67>`_
|
||||
diagonal element of the fock matrix calculated as the sum over all the interactions
|
||||
with all the electrons in the RHF determinant
|
||||
diagonal_Fock_matrix_mo_sum(i) = sum_{j=1, N_elec} 2 J_ij -K_ij
|
||||
|
||||
|
||||
`eigenvectors_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L2>`_
|
||||
Diagonal Fock matrix in the MO basis
|
||||
|
||||
|
||||
`fock_matrix_alpha_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L83>`_
|
||||
Alpha Fock matrix in AO basis set
|
||||
|
||||
|
||||
`fock_matrix_alpha_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L231>`_
|
||||
Fock matrix on the MO basis
|
||||
|
||||
|
||||
`fock_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L289>`_
|
||||
Fock matrix in AO basis set
|
||||
|
||||
|
||||
`fock_matrix_beta_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L84>`_
|
||||
Alpha Fock matrix in AO basis set
|
||||
|
||||
|
||||
`fock_matrix_beta_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L251>`_
|
||||
Fock matrix on the MO basis
|
||||
|
||||
|
||||
`fock_matrix_diag_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L2>`_
|
||||
Fock matrix on the MO basis.
|
||||
For open shells, the ROHF Fock Matrix is
|
||||
.br
|
||||
| F-K | F + K/2 | F |
|
||||
|---------------------------------|
|
||||
| F + K/2 | F | F - K/2 |
|
||||
|---------------------------------|
|
||||
| F | F - K/2 | F + K |
|
||||
.br
|
||||
F = 1/2 (Fa + Fb)
|
||||
.br
|
||||
K = Fb - Fa
|
||||
.br
|
||||
|
||||
|
||||
`fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L1>`_
|
||||
Fock matrix on the MO basis.
|
||||
For open shells, the ROHF Fock Matrix is
|
||||
.br
|
||||
| F-K | F + K/2 | F |
|
||||
|---------------------------------|
|
||||
| F + K/2 | F | F - K/2 |
|
||||
|---------------------------------|
|
||||
| F | F - K/2 | F + K |
|
||||
.br
|
||||
F = 1/2 (Fa + Fb)
|
||||
.br
|
||||
K = Fb - Fa
|
||||
.br
|
||||
|
||||
|
||||
`fock_mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L332>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`guess <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Huckel_guess.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`hf_density_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L27>`_
|
||||
S^-1 Density matrix in the AO basis S^-1
|
||||
|
||||
|
||||
`hf_density_matrix_ao_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L1>`_
|
||||
S^-1 x Alpha density matrix in the AO basis x S^-1
|
||||
|
||||
|
||||
`hf_density_matrix_ao_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L14>`_
|
||||
S^-1 Beta density matrix in the AO basis x S^-1
|
||||
|
||||
|
||||
`hf_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L270>`_
|
||||
Hartree-Fock energy
|
||||
|
||||
|
||||
`huckel_guess <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/huckel.irp.f#L1>`_
|
||||
Build the MOs using the extended Huckel model
|
||||
|
||||
|
||||
`mo_guess_type <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ezfio_interface.irp.f#L28>`_
|
||||
Initial MO guess. Can be [ Huckel | HCore ]
|
||||
|
||||
|
||||
`n_it_scf_max <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ezfio_interface.irp.f#L6>`_
|
||||
Maximum number of SCF iterations
|
||||
|
||||
|
||||
`run <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L33>`_
|
||||
Run SCF calculation
|
||||
|
||||
|
||||
`scf <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L2>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`thresh_scf <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ezfio_interface.irp.f#L46>`_
|
||||
Threshold on the convergence of the Hartree Fock energy
|
||||
|
||||
|
|
@ -1,52 +0,0 @@
|
|||
|
||||
program scf
|
||||
call create_guess
|
||||
call orthonormalize_mos
|
||||
call run
|
||||
end
|
||||
|
||||
subroutine create_guess
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Create an MO guess if no MOs are present in the EZFIO directory
|
||||
END_DOC
|
||||
logical :: exists
|
||||
PROVIDE ezfio_filename
|
||||
call ezfio_has_mo_basis_mo_coef(exists)
|
||||
if (.not.exists) then
|
||||
if (mo_guess_type == "HCore") then
|
||||
mo_coef = ao_ortho_lowdin_coef
|
||||
TOUCH mo_coef
|
||||
mo_label = 'Guess'
|
||||
call mo_as_eigvectors_of_mo_matrix(mo_mono_elec_integral,size(mo_mono_elec_integral,1),size(mo_mono_elec_integral,2),mo_label)
|
||||
SOFT_TOUCH mo_coef mo_label
|
||||
else if (mo_guess_type == "Huckel") then
|
||||
call huckel_guess
|
||||
else
|
||||
print *, 'Unrecognized MO guess type : '//mo_guess_type
|
||||
stop 1
|
||||
endif
|
||||
endif
|
||||
end
|
||||
|
||||
|
||||
subroutine run
|
||||
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Run SCF calculation
|
||||
END_DOC
|
||||
double precision :: SCF_energy_before,SCF_energy_after,diag_H_mat_elem,get_mo_bielec_integral
|
||||
double precision :: E0
|
||||
integer :: i_it, i, j, k
|
||||
|
||||
E0 = HF_energy
|
||||
|
||||
thresh_SCF = 1.d-10
|
||||
call damping_SCF
|
||||
mo_label = "Canonical"
|
||||
TOUCH mo_label mo_coef
|
||||
call save_mos
|
||||
|
||||
end
|
||||
|
|
@ -1,127 +0,0 @@
|
|||
subroutine damping_SCF
|
||||
implicit none
|
||||
double precision :: E
|
||||
double precision, allocatable :: D_alpha(:,:), D_beta(:,:)
|
||||
double precision :: E_new
|
||||
double precision, allocatable :: D_new_alpha(:,:), D_new_beta(:,:), F_new(:,:)
|
||||
double precision, allocatable :: delta_alpha(:,:), delta_beta(:,:)
|
||||
double precision :: lambda, E_half, a, b, delta_D, delta_E, E_min
|
||||
|
||||
integer :: i,j,k
|
||||
logical :: saving
|
||||
character :: save_char
|
||||
|
||||
allocate( &
|
||||
D_alpha( ao_num_align, ao_num ), &
|
||||
D_beta( ao_num_align, ao_num ), &
|
||||
F_new( ao_num_align, ao_num ), &
|
||||
D_new_alpha( ao_num_align, ao_num ), &
|
||||
D_new_beta( ao_num_align, ao_num ), &
|
||||
delta_alpha( ao_num_align, ao_num ), &
|
||||
delta_beta( ao_num_align, ao_num ))
|
||||
|
||||
do j=1,ao_num
|
||||
do i=1,ao_num
|
||||
D_alpha(i,j) = HF_density_matrix_ao_alpha(i,j)
|
||||
D_beta (i,j) = HF_density_matrix_ao_beta (i,j)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
|
||||
call write_time(output_hartree_fock)
|
||||
|
||||
write(output_hartree_fock,'(A4,X,A16, X, A16, X, A16, X, A4 )'), '====','================','================','================', '===='
|
||||
write(output_hartree_fock,'(A4,X,A16, X, A16, X, A16, X, A4 )'), ' N ', 'Energy ', 'Energy diff ', 'Density diff ', 'Save'
|
||||
write(output_hartree_fock,'(A4,X,A16, X, A16, X, A16, X, A4 )'), '====','================','================','================', '===='
|
||||
|
||||
E = HF_energy + 1.d0
|
||||
E_min = HF_energy
|
||||
delta_D = 0.d0
|
||||
do k=1,n_it_scf_max
|
||||
|
||||
delta_E = HF_energy - E
|
||||
E = HF_energy
|
||||
|
||||
if ( (delta_E < 0.d0).and.(dabs(delta_E) < thresh_scf) ) then
|
||||
exit
|
||||
endif
|
||||
|
||||
saving = E < E_min
|
||||
if (saving) then
|
||||
call save_mos
|
||||
save_char = 'X'
|
||||
E_min = E
|
||||
else
|
||||
save_char = ' '
|
||||
endif
|
||||
|
||||
write(output_hartree_fock,'(I4,X,F16.10, X, F16.10, X, F16.10, 3X, A )'), &
|
||||
k, E, delta_E, delta_D, save_char
|
||||
|
||||
D_alpha = HF_density_matrix_ao_alpha
|
||||
D_beta = HF_density_matrix_ao_beta
|
||||
mo_coef = eigenvectors_fock_matrix_mo
|
||||
TOUCH mo_coef
|
||||
|
||||
D_new_alpha = HF_density_matrix_ao_alpha
|
||||
D_new_beta = HF_density_matrix_ao_beta
|
||||
F_new = Fock_matrix_ao
|
||||
E_new = HF_energy
|
||||
|
||||
delta_alpha = D_new_alpha - D_alpha
|
||||
delta_beta = D_new_beta - D_beta
|
||||
|
||||
lambda = .5d0
|
||||
E_half = 0.d0
|
||||
do while (E_half > E)
|
||||
HF_density_matrix_ao_alpha = D_alpha + lambda * delta_alpha
|
||||
HF_density_matrix_ao_beta = D_beta + lambda * delta_beta
|
||||
TOUCH HF_density_matrix_ao_alpha HF_density_matrix_ao_beta
|
||||
mo_coef = eigenvectors_fock_matrix_mo
|
||||
TOUCH mo_coef
|
||||
E_half = HF_energy
|
||||
if ((E_half > E).and.(E_new < E)) then
|
||||
lambda = 1.d0
|
||||
exit
|
||||
else if ((E_half > E).and.(lambda > 5.d-2)) then
|
||||
lambda = 0.5d0 * lambda
|
||||
E_new = E_half
|
||||
else
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
|
||||
a = (E_new + E - 2.d0*E_half)*2.d0
|
||||
b = -E_new - 3.d0*E + 4.d0*E_half
|
||||
lambda = -lambda*b/a
|
||||
D_alpha = (1.d0-lambda) * D_alpha + lambda * D_new_alpha
|
||||
D_beta = (1.d0-lambda) * D_beta + lambda * D_new_beta
|
||||
delta_E = HF_energy - E
|
||||
do j=1,ao_num
|
||||
do i=1,ao_num
|
||||
delta_D = delta_D + &
|
||||
(D_alpha(i,j) - HF_density_matrix_ao_alpha(i,j))*(D_alpha(i,j) - HF_density_matrix_ao_alpha(i,j)) + &
|
||||
(D_beta (i,j) - HF_density_matrix_ao_beta (i,j))*(D_beta (i,j) - HF_density_matrix_ao_beta (i,j))
|
||||
enddo
|
||||
enddo
|
||||
delta_D = dsqrt(delta_D/dble(ao_num)**2)
|
||||
HF_density_matrix_ao_alpha = D_alpha
|
||||
HF_density_matrix_ao_beta = D_beta
|
||||
TOUCH HF_density_matrix_ao_alpha HF_density_matrix_ao_beta
|
||||
mo_coef = eigenvectors_fock_matrix_mo
|
||||
TOUCH mo_coef
|
||||
|
||||
|
||||
enddo
|
||||
write(output_hartree_fock,'(A4,X,A16, X, A16, X, A16, X, A4 )'), '====','================','================','================', '===='
|
||||
write(output_hartree_fock,*)
|
||||
|
||||
call mo_as_eigvectors_of_mo_matrix(Fock_matrix_mo,size(Fock_matrix_mo,1),size(Fock_matrix_mo,2),mo_label)
|
||||
|
||||
call write_double(output_hartree_fock, E_min, 'Hartree-Fock energy')
|
||||
call ezfio_set_hartree_fock_energy(E_min)
|
||||
|
||||
call write_time(output_hartree_fock)
|
||||
|
||||
deallocate(D_alpha,D_beta,F_new,D_new_alpha,D_new_beta,delta_alpha,delta_beta)
|
||||
end
|
||||
|
|
@ -1,91 +0,0 @@
|
|||
BEGIN_PROVIDER [ double precision, diagonal_Fock_matrix_mo, (ao_num) ]
|
||||
&BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num_align,mo_tot_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Diagonal Fock matrix in the MO basis
|
||||
END_DOC
|
||||
|
||||
integer :: i,j
|
||||
integer :: liwork, lwork, n, info
|
||||
integer, allocatable :: iwork(:)
|
||||
double precision, allocatable :: work(:), F(:,:), S(:,:)
|
||||
|
||||
allocate(F(ao_num_align,ao_num), S(ao_num_align,ao_num) )
|
||||
do j=1,ao_num
|
||||
do i=1,ao_num
|
||||
S(i,j) = ao_overlap(i,j)
|
||||
F(i,j) = Fock_matrix_ao(i,j)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
n = ao_num
|
||||
lwork = 1+6*n + 2*n*n
|
||||
liwork = 3 + 5*n
|
||||
|
||||
allocate(work(lwork), iwork(liwork) )
|
||||
|
||||
lwork = -1
|
||||
liwork = -1
|
||||
|
||||
call dsygvd(1,'v','u',ao_num,F,size(F,1),S,size(S,1),&
|
||||
diagonal_Fock_matrix_mo, work, lwork, iwork, liwork, info)
|
||||
! call dsygv(1, 'v', 'u',ao_num,F,size(F,1),S,size(S,1),&
|
||||
! diagonal_Fock_matrix_mo, work, lwork, info)
|
||||
|
||||
|
||||
|
||||
if (info /= 0) then
|
||||
print *, irp_here//' failed : ', info
|
||||
stop 1
|
||||
endif
|
||||
lwork = int(work(1))
|
||||
liwork = iwork(1)
|
||||
deallocate(work,iwork)
|
||||
allocate(work(lwork), iwork(liwork) )
|
||||
! deallocate(work)
|
||||
! allocate(work(lwork))
|
||||
|
||||
call dsygvd(1,'v','u',ao_num,F,size(F,1),S,size(S,1),&
|
||||
diagonal_Fock_matrix_mo, work, lwork, iwork, liwork, info)
|
||||
|
||||
! call dsygv(1, 'v', 'u',ao_num,F,size(F,1),S,size(S,1),&
|
||||
! diagonal_Fock_matrix_mo, work, lwork, info)
|
||||
|
||||
if (info /= 0) then
|
||||
print *, irp_here//' failed : ', info
|
||||
stop 1
|
||||
endif
|
||||
do j=1,mo_tot_num
|
||||
do i=1,ao_num
|
||||
eigenvectors_Fock_matrix_mo(i,j) = F(i,j)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
deallocate(work, iwork, F, S)
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [double precision, diagonal_Fock_matrix_mo_sum, (mo_tot_num)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! diagonal element of the fock matrix calculated as the sum over all the interactions
|
||||
! with all the electrons in the RHF determinant
|
||||
! diagonal_Fock_matrix_mo_sum(i) = sum_{j=1, N_elec} 2 J_ij -K_ij
|
||||
END_DOC
|
||||
integer :: i,j
|
||||
double precision :: accu
|
||||
do i = 1,elec_alpha_num
|
||||
accu = 0.d0
|
||||
do j = 1, elec_alpha_num
|
||||
accu += 2.d0 * mo_bielec_integral_jj_from_ao(i,j) - mo_bielec_integral_jj_exchange_from_ao(i,j)
|
||||
enddo
|
||||
diagonal_Fock_matrix_mo_sum(i) = accu + mo_mono_elec_integral(i,i)
|
||||
enddo
|
||||
do i = elec_alpha_num+1,mo_tot_num
|
||||
accu = 0.d0
|
||||
do j = 1, elec_alpha_num
|
||||
accu += 2.d0 * mo_bielec_integral_jj_from_ao(i,j) - mo_bielec_integral_jj_exchange_from_ao(i,j)
|
||||
enddo
|
||||
diagonal_Fock_matrix_mo_sum(i) = accu + mo_mono_elec_integral(i,i)
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
|
@ -1,34 +0,0 @@
|
|||
subroutine huckel_guess
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Build the MOs using the extended Huckel model
|
||||
END_DOC
|
||||
integer :: i,j
|
||||
double precision :: tmp_matrix(ao_num_align,ao_num),accu
|
||||
double precision :: c
|
||||
character*(64) :: label
|
||||
|
||||
mo_coef = ao_ortho_lowdin_coef
|
||||
TOUCH mo_coef
|
||||
label = "Guess"
|
||||
call mo_as_eigvectors_of_mo_matrix(mo_mono_elec_integral, &
|
||||
size(mo_mono_elec_integral,1),size(mo_mono_elec_integral,2),label)
|
||||
TOUCH mo_coef
|
||||
|
||||
c = 0.5d0 * 1.75d0
|
||||
do j=1,ao_num
|
||||
do i=1,ao_num
|
||||
if (i/=j) then
|
||||
Fock_matrix_ao(i,j) = c*ao_overlap(i,j)*(ao_mono_elec_integral(i,i) + &
|
||||
ao_mono_elec_integral(j,j))
|
||||
else
|
||||
Fock_matrix_ao(i,j) = Fock_matrix_alpha_ao(i,j)
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
TOUCH Fock_matrix_ao
|
||||
mo_coef = eigenvectors_fock_matrix_mo
|
||||
SOFT_TOUCH mo_coef
|
||||
call save_mos
|
||||
|
||||
end
|
||||
Binary file not shown.
|
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Reference in New Issue
Block a user