mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-25 05:51:46 +02:00
i_H_j_phase_out missing in previous commit
This commit is contained in:
parent
eb0cc786ef
commit
01699dd0c1
2
configure
vendored
2
configure
vendored
@ -497,7 +497,7 @@ def recommendation():
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print "Now :"
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print " source {0}".format(path)
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print " ninja"
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print " cd ocaml; make "
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print " make -C ocaml"
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print ""
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print "PS : For more info on compiling the code, read the COMPILE_RUN.md file."
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8
ocaml/.gitignore
vendored
8
ocaml/.gitignore
vendored
@ -38,12 +38,12 @@ qp_print
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qp_run
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qp_set_ddci
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qp_set_mo_class
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Input_integrals_bielec.ml
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Input_pseudo.ml
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Input_perturbation.ml
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Input_properties.ml
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Input_determinants.ml
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Input_hartree_fock.ml
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Input_integrals_bielec.ml
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Input_perturbation.ml
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Input_properties.ml
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Input_pseudo.ml
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qp_edit.ml
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qp_edit
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qp_edit.native
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1
plugins/CAS_SD/.gitignore
vendored
1
plugins/CAS_SD/.gitignore
vendored
@ -24,7 +24,6 @@ Selectors_full
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Utils
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cas_sd
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cas_sd_selected
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cas_sd_selected_no_skip
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ezfio_interface.irp.f
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irpf90.make
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irpf90_entities
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@ -13,7 +13,7 @@ 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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`full_ci <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/cas_sd_selected_no_skip.irp.f#L1>`_
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`full_ci <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/cas_sd_selected.irp.f#L1>`_
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Undocumented
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@ -17,7 +17,7 @@ Documentation
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Undocumented
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`h_apply_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS/H_apply.irp.f_shell_8#L408>`_
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`h_apply_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS/H_apply.irp.f_shell_8#L414>`_
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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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@ -28,7 +28,7 @@ Documentation
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Assume N_int is already provided.
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`h_apply_cis_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CIS/H_apply.irp.f_shell_8#L264>`_
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`h_apply_cis_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CIS/H_apply.irp.f_shell_8#L269>`_
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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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@ -26,7 +26,7 @@ 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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`h_apply_cisd <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_8#L408>`_
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`h_apply_cisd <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_8#L414>`_
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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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@ -37,7 +37,7 @@ Documentation
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Assume N_int is already provided.
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`h_apply_cisd_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_8#L264>`_
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`h_apply_cisd_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_8#L269>`_
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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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@ -16,125 +16,126 @@ Documentation
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Undocumented
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`h_apply_cisd_selection_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L5883>`_
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`h_apply_cisd_selection_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L5931>`_
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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_cisd_selection_delta_rho_one_point_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L5363>`_
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`h_apply_cisd_selection_delta_rho_one_point_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L5405>`_
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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_cisd_selection_delta_rho_one_point_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L5687>`_
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`h_apply_cisd_selection_delta_rho_one_point_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L5734>`_
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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_cisd_selection_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L5117>`_
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`h_apply_cisd_selection_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L5159>`_
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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_cisd_selection_dipole_moment_z_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L4597>`_
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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_cisd_selection_dipole_moment_z_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L4921>`_
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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_cisd_selection_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L3585>`_
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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_cisd_selection_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L4351>`_
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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_cisd_selection_epstein_nesbet_2x2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L3831>`_
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`h_apply_cisd_selection_dipole_moment_z_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L4633>`_
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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_cisd_selection_epstein_nesbet_2x2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L4155>`_
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`h_apply_cisd_selection_dipole_moment_z_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L4962>`_
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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_cisd_selection_epstein_nesbet_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L3065>`_
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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_cisd_selection_epstein_nesbet_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L3389>`_
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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_cisd_selection_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L2819>`_
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`h_apply_cisd_selection_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L3615>`_
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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_cisd_selection_epstein_nesbet_sc2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L2299>`_
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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_cisd_selection_epstein_nesbet_sc2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L2623>`_
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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_cisd_selection_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L2053>`_
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`h_apply_cisd_selection_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L4387>`_
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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_cisd_selection_epstein_nesbet_sc2_no_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L1533>`_
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`h_apply_cisd_selection_epstein_nesbet_2x2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L3861>`_
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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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||||
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||||
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`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L1857>`_
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`h_apply_cisd_selection_epstein_nesbet_2x2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L4190>`_
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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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||||
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||||
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`h_apply_cisd_selection_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L1287>`_
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`h_apply_cisd_selection_epstein_nesbet_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L3089>`_
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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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||||
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`h_apply_cisd_selection_epstein_nesbet_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L3418>`_
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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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||||
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||||
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`h_apply_cisd_selection_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L2843>`_
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Calls H_apply on the HF determinant and selects all connected single and double
|
||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_epstein_nesbet_sc2_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L767>`_
|
||||
`h_apply_cisd_selection_epstein_nesbet_sc2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L2317>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
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particles.
|
||||
Assume N_int is already provided.
|
||||
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||||
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||||
`h_apply_cisd_selection_epstein_nesbet_sc2_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L1091>`_
|
||||
`h_apply_cisd_selection_epstein_nesbet_sc2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L2646>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_h_core <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L521>`_
|
||||
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L2071>`_
|
||||
Calls H_apply on the HF determinant and selects all connected single and double
|
||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L1545>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_epstein_nesbet_sc2_no_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L1874>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L1299>`_
|
||||
Calls H_apply on the HF determinant and selects all connected single and double
|
||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_epstein_nesbet_sc2_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L773>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_epstein_nesbet_sc2_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L1102>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_h_core <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L527>`_
|
||||
Calls H_apply on the HF determinant and selects all connected single and double
|
||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||
|
||||
@ -145,24 +146,24 @@ Documentation
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_h_core_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L325>`_
|
||||
`h_apply_cisd_selection_h_core_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L330>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L6649>`_
|
||||
`h_apply_cisd_selection_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L6703>`_
|
||||
Calls H_apply on the HF determinant and selects all connected single and double
|
||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_moller_plesset_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L6129>`_
|
||||
`h_apply_cisd_selection_moller_plesset_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L6177>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_moller_plesset_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L6453>`_
|
||||
`h_apply_cisd_selection_moller_plesset_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L6506>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
3
plugins/MRCC_CASSD/.gitignore
vendored
3
plugins/MRCC_CASSD/.gitignore
vendored
@ -14,7 +14,7 @@ Integrals_Bielec
|
||||
Integrals_Monoelec
|
||||
MOGuess
|
||||
MO_Basis
|
||||
MRCC_Utils
|
||||
MRCC_Utils_new
|
||||
Makefile
|
||||
Makefile.depend
|
||||
Nuclei
|
||||
@ -28,5 +28,4 @@ Utils
|
||||
ezfio_interface.irp.f
|
||||
irpf90.make
|
||||
irpf90_entities
|
||||
mrcc_cassd
|
||||
tags
|
@ -1 +1 @@
|
||||
Perturbation Selectors_full Generators_full Psiref_CAS MRCC_Utils
|
||||
Perturbation Selectors_full Generators_full Psiref_CAS MRCC_Utils_new
|
||||
|
@ -16,7 +16,7 @@ Needed Modules
|
||||
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
|
||||
* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full>`_
|
||||
* `Psiref_CAS <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_CAS>`_
|
||||
* `MRCC_Utils <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils>`_
|
||||
* `MRCC_Utils_new <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new>`_
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
@ -139,6 +139,10 @@ Documentation
|
||||
Undocumented
|
||||
|
||||
|
||||
`mrcc_iterations <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_general.irp.f#L7>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`psi_ref_lock <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_dress.irp.f#L3>`_
|
||||
Locks on ref determinants to fill delta_ij
|
||||
|
||||
@ -146,3 +150,7 @@ Documentation
|
||||
`run_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_general.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`set_generators_bitmasks_as_holes_and_particles <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_general.irp.f#L39>`_
|
||||
Undocumented
|
||||
|
||||
|
@ -20,3 +20,149 @@ Needed Modules
|
||||
Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
`apply_excitation_operator <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_dress.irp.f#L78>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`ci_eigenvectors_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_utils.irp.f#L84>`_
|
||||
Eigenvectors/values of the CI matrix
|
||||
|
||||
|
||||
`ci_eigenvectors_s2_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_utils.irp.f#L85>`_
|
||||
Eigenvectors/values of the CI matrix
|
||||
|
||||
|
||||
`ci_electronic_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_utils.irp.f#L83>`_
|
||||
Eigenvectors/values of the CI matrix
|
||||
|
||||
|
||||
`ci_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_utils.irp.f#L150>`_
|
||||
N_states lowest eigenvalues of the dressed CI matrix
|
||||
|
||||
|
||||
`davidson_diag_hjj_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/davidson.irp.f#L56>`_
|
||||
Davidson diagonalization with specific diagonal elements of the H matrix
|
||||
.br
|
||||
H_jj : specific diagonal H matrix elements to diagonalize de Davidson
|
||||
.br
|
||||
dets_in : bitmasks corresponding to determinants
|
||||
.br
|
||||
u_in : guess coefficients on the various states. Overwritten
|
||||
on exit
|
||||
.br
|
||||
dim_in : leftmost dimension of u_in
|
||||
.br
|
||||
sze : Number of determinants
|
||||
.br
|
||||
N_st : Number of eigenstates
|
||||
.br
|
||||
iunit : Unit for the I/O
|
||||
.br
|
||||
Initial guess vectors are not necessarily orthonormal
|
||||
|
||||
|
||||
`davidson_diag_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/davidson.irp.f#L1>`_
|
||||
Davidson diagonalization.
|
||||
.br
|
||||
dets_in : bitmasks corresponding to determinants
|
||||
.br
|
||||
u_in : guess coefficients on the various states. Overwritten
|
||||
on exit
|
||||
.br
|
||||
dim_in : leftmost dimension of u_in
|
||||
.br
|
||||
sze : Number of determinants
|
||||
.br
|
||||
N_st : Number of eigenstates
|
||||
.br
|
||||
iunit : Unit number for the I/O
|
||||
.br
|
||||
Initial guess vectors are not necessarily orthonormal
|
||||
|
||||
|
||||
`delta_ii <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_utils.irp.f#L45>`_
|
||||
Dressing matrix in N_det basis
|
||||
|
||||
|
||||
`delta_ij <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_utils.irp.f#L44>`_
|
||||
Dressing matrix in N_det basis
|
||||
|
||||
|
||||
`diagonalize_ci_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_utils.irp.f#L165>`_
|
||||
Replace the coefficients of the CI states by the coefficients of the
|
||||
eigenstates of the CI matrix
|
||||
|
||||
|
||||
`get_excitation_operators_for_one_ref <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_amplitudes.irp.f#L1>`_
|
||||
This subroutine provides all the amplitudes and excitation operators
|
||||
that one needs to go from the reference to the non reference wave function
|
||||
you enter with det_ref that is a reference determinant
|
||||
.br
|
||||
N_connect_ref is the number of determinants belonging to psi_non_ref
|
||||
that are connected to det_ref.
|
||||
.br
|
||||
amplitudes_phase_less(i) = amplitude phase less t_{I->i} = <I|H|i> * lambda_mrcc(i) * phase(I->i)
|
||||
.br
|
||||
excitation_operators(:,i) represents the holes and particles that
|
||||
link the ith connected determinant to det_ref
|
||||
if ::
|
||||
excitation_operators(5,i) = 2 :: double excitation alpha
|
||||
excitation_operators(5,i) = -2 :: double excitation beta
|
||||
!! excitation_operators(1,i) :: hole 1
|
||||
!! excitation_operators(2,i) :: particle 1
|
||||
!! excitation_operators(3,i) :: hole 2
|
||||
!! excitation_operators(4,i) :: particle 2
|
||||
else if ::
|
||||
excitation_operators(5,i) = 1 :: single excitation alpha
|
||||
!! excitation_operators(1,i) :: hole 1
|
||||
!! excitation_operators(2,i) :: particle 1
|
||||
else if ::
|
||||
excitation_operators(5,i) = -1 :: single excitation beta
|
||||
!! excitation_operators(3,i) :: hole 1
|
||||
!! excitation_operators(4,i) :: particle 1
|
||||
else if ::
|
||||
!! excitation_operators(5,i) = 0 :: double excitation alpha/beta
|
||||
!! excitation_operators(1,i) :: hole 1 alpha
|
||||
!! excitation_operators(2,i) :: particle 1 alpha
|
||||
!! excitation_operators(3,i) :: hole 2 beta
|
||||
!! excitation_operators(4,i) :: particle 2 beta
|
||||
|
||||
|
||||
`h_matrix_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_utils.irp.f#L58>`_
|
||||
Dressed H with Delta_ij
|
||||
|
||||
|
||||
`h_u_0_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/davidson.irp.f#L360>`_
|
||||
Computes v_0 = H|u_0>
|
||||
.br
|
||||
n : number of determinants
|
||||
.br
|
||||
H_jj : array of <j|H|j>
|
||||
|
||||
|
||||
`lambda_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_utils.irp.f#L1>`_
|
||||
cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
|
||||
|
||||
|
||||
`lambda_pert <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_utils.irp.f#L2>`_
|
||||
cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
|
||||
|
||||
|
||||
`mrcc_dress <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_dress.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`mrcc_iterations <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_general.irp.f#L7>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`run_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_general.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`set_generators_bitmasks_as_holes_and_particles <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_general.irp.f#L39>`_
|
||||
Undocumented
|
||||
|
||||
|
@ -90,32 +90,32 @@ Documentation
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_by_mono_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L896>`_
|
||||
`perturb_buffer_by_mono_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L686>`_
|
||||
Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_by_mono_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L161>`_
|
||||
`perturb_buffer_by_mono_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L476>`_
|
||||
Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_by_mono_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L266>`_
|
||||
`perturb_buffer_by_mono_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L581>`_
|
||||
Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_by_mono_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L581>`_
|
||||
`perturb_buffer_by_mono_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L371>`_
|
||||
Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_by_mono_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L476>`_
|
||||
`perturb_buffer_by_mono_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L266>`_
|
||||
Applly pertubration ``epstein_nesbet_sc2_no_projected`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_by_mono_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L371>`_
|
||||
`perturb_buffer_by_mono_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L161>`_
|
||||
Applly pertubration ``epstein_nesbet_sc2_projected`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
@ -125,7 +125,7 @@ Documentation
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_by_mono_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L686>`_
|
||||
`perturb_buffer_by_mono_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L896>`_
|
||||
Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
@ -135,32 +135,32 @@ Documentation
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L845>`_
|
||||
`perturb_buffer_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L635>`_
|
||||
Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L110>`_
|
||||
`perturb_buffer_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L425>`_
|
||||
Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L215>`_
|
||||
`perturb_buffer_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L530>`_
|
||||
Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L530>`_
|
||||
`perturb_buffer_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L320>`_
|
||||
Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L425>`_
|
||||
`perturb_buffer_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L215>`_
|
||||
Applly pertubration ``epstein_nesbet_sc2_no_projected`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L320>`_
|
||||
`perturb_buffer_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L110>`_
|
||||
Applly pertubration ``epstein_nesbet_sc2_projected`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
@ -170,7 +170,7 @@ Documentation
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L635>`_
|
||||
`perturb_buffer_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L845>`_
|
||||
Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
@ -12,6 +12,25 @@ Documentation
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
`idx_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_CAS/psi_ref.irp.f#L5>`_
|
||||
CAS wave function, defined from the application of the CAS bitmask on the
|
||||
determinants. idx_cas gives the indice of the CAS determinant in psi_det.
|
||||
|
||||
|
||||
`n_det_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_CAS/psi_ref.irp.f#L6>`_
|
||||
CAS wave function, defined from the application of the CAS bitmask on the
|
||||
determinants. idx_cas gives the indice of the CAS determinant in psi_det.
|
||||
|
||||
|
||||
`psi_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_CAS/psi_ref.irp.f#L3>`_
|
||||
CAS wave function, defined from the application of the CAS bitmask on the
|
||||
determinants. idx_cas gives the indice of the CAS determinant in psi_det.
|
||||
|
||||
|
||||
`psi_ref_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_CAS/psi_ref.irp.f#L4>`_
|
||||
CAS wave function, defined from the application of the CAS bitmask on the
|
||||
determinants. idx_cas gives the indice of the CAS determinant in psi_det.
|
||||
|
||||
Needed Modules
|
||||
==============
|
||||
|
||||
|
@ -17,26 +17,30 @@ Documentation
|
||||
Undocumented
|
||||
|
||||
|
||||
`holes_operators <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_excitations_operators.irp.f#L3>`_
|
||||
holes_operators represents an array of integers where all the holes have
|
||||
been done going from psi_ref to psi_non_ref
|
||||
particles_operators represents an array of integers where all the particles have
|
||||
been done going from psi_ref to psi_non_ref
|
||||
|
||||
|
||||
`idx_non_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L20>`_
|
||||
Set of determinants which are not part of the reference, defined from the application
|
||||
of the reference bitmask on the determinants.
|
||||
idx_non_ref gives the indice of the determinant in psi_det.
|
||||
|
||||
|
||||
`idx_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref.irp.f#L5>`_
|
||||
Reference wave function, defined as determinants with coefficients > 0.05
|
||||
idx_ref gives the indice of the ref determinant in psi_det.
|
||||
|
||||
|
||||
`n_det_non_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L21>`_
|
||||
Set of determinants which are not part of the reference, defined from the application
|
||||
of the reference bitmask on the determinants.
|
||||
idx_non_ref gives the indice of the determinant in psi_det.
|
||||
|
||||
|
||||
`n_det_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref.irp.f#L6>`_
|
||||
Reference wave function, defined as determinants with coefficients > 0.05
|
||||
idx_ref gives the indice of the ref determinant in psi_det.
|
||||
`particles_operators <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_excitations_operators.irp.f#L4>`_
|
||||
holes_operators represents an array of integers where all the holes have
|
||||
been done going from psi_ref to psi_non_ref
|
||||
particles_operators represents an array of integers where all the particles have
|
||||
been done going from psi_ref to psi_non_ref
|
||||
|
||||
|
||||
`psi_coef_ref_diagonalized <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L82>`_
|
||||
@ -65,16 +69,6 @@ Documentation
|
||||
function.
|
||||
|
||||
|
||||
`psi_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref.irp.f#L3>`_
|
||||
Reference wave function, defined as determinants with coefficients > 0.05
|
||||
idx_ref gives the indice of the ref determinant in psi_det.
|
||||
|
||||
|
||||
`psi_ref_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref.irp.f#L4>`_
|
||||
Reference wave function, defined as determinants with coefficients > 0.05
|
||||
idx_ref gives the indice of the ref determinant in psi_det.
|
||||
|
||||
|
||||
`psi_ref_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L5>`_
|
||||
Reference determinants sorted to accelerate the search of a random determinant in the wave
|
||||
function.
|
||||
|
@ -70,7 +70,7 @@ Documentation
|
||||
Bitmask to include all possible single excitations from Hartree-Fock
|
||||
|
||||
|
||||
`core_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L347>`_
|
||||
`core_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L350>`_
|
||||
Reunion of the inactive, active and virtual bitmasks
|
||||
|
||||
|
||||
@ -132,15 +132,15 @@ Documentation
|
||||
Hartree Fock bit mask
|
||||
|
||||
|
||||
`i_bitmask_gen <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L361>`_
|
||||
`i_bitmask_gen <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L364>`_
|
||||
Current bitmask for the generators
|
||||
|
||||
|
||||
`inact_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L251>`_
|
||||
`inact_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L254>`_
|
||||
Bitmasks for the inactive orbitals that are excited in post CAS method
|
||||
|
||||
|
||||
`inact_virt_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L335>`_
|
||||
`inact_virt_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L338>`_
|
||||
Reunion of the inactive and virtual bitmasks
|
||||
|
||||
|
||||
@ -148,7 +148,7 @@ Documentation
|
||||
Undocumented
|
||||
|
||||
|
||||
`list_inact <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L301>`_
|
||||
`list_inact <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L304>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
@ -157,7 +157,7 @@ Documentation
|
||||
occupations "list(N_int*bit_kind_size,2)
|
||||
|
||||
|
||||
`list_virt <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L302>`_
|
||||
`list_virt <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L305>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
@ -169,7 +169,7 @@ Documentation
|
||||
Number of bitmasks for generators
|
||||
|
||||
|
||||
`n_inact_orb <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L253>`_
|
||||
`n_inact_orb <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L256>`_
|
||||
Bitmasks for the inactive orbitals that are excited in post CAS method
|
||||
|
||||
|
||||
@ -177,7 +177,7 @@ Documentation
|
||||
Number of 64-bit integers needed to represent determinants as binary strings
|
||||
|
||||
|
||||
`n_virt_orb <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L254>`_
|
||||
`n_virt_orb <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L257>`_
|
||||
Bitmasks for the inactive orbitals that are excited in post CAS method
|
||||
|
||||
|
||||
@ -209,14 +209,14 @@ Documentation
|
||||
Reference bit mask, used in Slater rules, chosen as Hartree-Fock bitmask
|
||||
|
||||
|
||||
`reunion_of_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L322>`_
|
||||
`reunion_of_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L325>`_
|
||||
Reunion of the inactive, active and virtual bitmasks
|
||||
|
||||
|
||||
`unpaired_alpha_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L370>`_
|
||||
`unpaired_alpha_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L373>`_
|
||||
Bitmask reprenting the unpaired alpha electrons in the HF_bitmask
|
||||
|
||||
|
||||
`virt_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L252>`_
|
||||
`virt_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks.irp.f#L255>`_
|
||||
Bitmasks for the inactive orbitals that are excited in post CAS method
|
||||
|
||||
|
4
src/Determinants/.gitignore
vendored
4
src/Determinants/.gitignore
vendored
@ -16,17 +16,13 @@ Nuclei
|
||||
Pseudo
|
||||
Utils
|
||||
det_svd
|
||||
diag_and_save
|
||||
ezfio_interface.irp.f
|
||||
guess_doublet
|
||||
guess_singlet
|
||||
guess_triplet
|
||||
irpf90.make
|
||||
irpf90_entities
|
||||
print_cas_energy
|
||||
print_s2
|
||||
program_initial_determinants
|
||||
save_natorb
|
||||
save_wf_only_monos
|
||||
tags
|
||||
truncate_wf
|
@ -43,7 +43,7 @@ Documentation
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
`a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L962>`_
|
||||
`a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1097>`_
|
||||
Needed for diag_H_mat_elem
|
||||
|
||||
|
||||
@ -55,7 +55,7 @@ Documentation
|
||||
Max and min values of the coefficients
|
||||
|
||||
|
||||
`ac_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1007>`_
|
||||
`ac_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1142>`_
|
||||
Needed for diag_H_mat_elem
|
||||
|
||||
|
||||
@ -217,11 +217,11 @@ Documentation
|
||||
det_coef
|
||||
|
||||
|
||||
`det_connections <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1138>`_
|
||||
`det_connections <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1272>`_
|
||||
Build connection proxy between determinants
|
||||
|
||||
|
||||
`det_num <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L116>`_
|
||||
`det_num <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L248>`_
|
||||
det_num
|
||||
|
||||
|
||||
@ -245,7 +245,7 @@ Documentation
|
||||
Diagonalization algorithm (Davidson or Lapack)
|
||||
|
||||
|
||||
`diag_h_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L900>`_
|
||||
`diag_h_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1035>`_
|
||||
Computes <i|H|i>
|
||||
|
||||
|
||||
@ -363,7 +363,7 @@ Documentation
|
||||
Returns the excitation degree between two determinants
|
||||
|
||||
|
||||
`get_excitation_degree_vector <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L816>`_
|
||||
`get_excitation_degree_vector <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L951>`_
|
||||
Applies get_excitation_degree to an array of determinants
|
||||
|
||||
|
||||
@ -383,7 +383,7 @@ Documentation
|
||||
Returns the excitation operator between two singly excited determinants and the phase
|
||||
|
||||
|
||||
`get_occ_from_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1055>`_
|
||||
`get_occ_from_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1190>`_
|
||||
Returns a list of occupation numbers from a bitstring
|
||||
|
||||
|
||||
@ -417,7 +417,7 @@ Documentation
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1071>`_
|
||||
`h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1206>`_
|
||||
Computes v_0 = H|u_0>
|
||||
.br
|
||||
n : number of determinants
|
||||
@ -429,15 +429,19 @@ Documentation
|
||||
Returns <i|H|j> where i and j are determinants
|
||||
|
||||
|
||||
`i_h_j_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L492>`_
|
||||
`i_h_j_phase_out <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L491>`_
|
||||
Returns <i|H|j> where i and j are determinants
|
||||
|
||||
|
||||
`i_h_psi <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L631>`_
|
||||
`i_h_j_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L627>`_
|
||||
Returns <i|H|j> where i and j are determinants
|
||||
|
||||
|
||||
`i_h_psi <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L766>`_
|
||||
<key|H|psi> for the various Nstates
|
||||
|
||||
|
||||
`i_h_psi_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L713>`_
|
||||
`i_h_psi_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L848>`_
|
||||
<key|H|psi> for the various Nstate
|
||||
.br
|
||||
returns in addition
|
||||
@ -451,7 +455,7 @@ Documentation
|
||||
to repeat the excitations
|
||||
|
||||
|
||||
`i_h_psi_sc2_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L760>`_
|
||||
`i_h_psi_sc2_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L895>`_
|
||||
<key|H|psi> for the various Nstate
|
||||
.br
|
||||
returns in addition
|
||||
@ -465,7 +469,7 @@ Documentation
|
||||
to repeat the excitations
|
||||
|
||||
|
||||
`i_h_psi_sec_ord <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L666>`_
|
||||
`i_h_psi_sec_ord <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L801>`_
|
||||
<key|H|psi> for the various Nstates
|
||||
|
||||
|
||||
@ -512,7 +516,7 @@ Documentation
|
||||
Energy of the reference bitmask used in Slater rules
|
||||
|
||||
|
||||
`n_con_int <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1130>`_
|
||||
`n_con_int <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1264>`_
|
||||
Number of integers to represent the connections between determinants
|
||||
|
||||
|
||||
@ -621,10 +625,6 @@ Documentation
|
||||
Undocumented
|
||||
|
||||
|
||||
`print_psi_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/print_cas_energy.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`psi_average_norm_contrib <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L273>`_
|
||||
Contribution of determinants to the state-averaged density
|
||||
|
||||
@ -835,11 +835,7 @@ Documentation
|
||||
Undocumented
|
||||
|
||||
|
||||
`routine_count_mono_save_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/save_wf_only_monos.irp.f#L9>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`s2_eig <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L248>`_
|
||||
`s2_eig <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L116>`_
|
||||
Force the wave function to be an eigenfunction of S^2
|
||||
|
||||
|
||||
@ -879,10 +875,6 @@ Documentation
|
||||
Save the wave function into the EZFIO file
|
||||
|
||||
|
||||
`save_wf <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/save_wf_only_monos.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`set_bite_to_integer <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/create_excitations.irp.f#L38>`_
|
||||
Undocumented
|
||||
|
||||
|
@ -488,6 +488,141 @@ end
|
||||
|
||||
|
||||
|
||||
subroutine i_H_j_phase_out(key_i,key_j,Nint,hij,phase,exc,degree)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Returns <i|H|j> where i and j are determinants
|
||||
END_DOC
|
||||
integer, intent(in) :: Nint
|
||||
integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
|
||||
double precision, intent(out) :: hij, phase
|
||||
|
||||
integer,intent(out) :: exc(0:2,2,2)
|
||||
integer,intent(out) :: degree
|
||||
double precision :: get_mo_bielec_integral
|
||||
integer :: m,n,p,q
|
||||
integer :: i,j,k
|
||||
integer :: occ(Nint*bit_kind_size,2)
|
||||
double precision :: diag_H_mat_elem
|
||||
integer :: n_occ_alpha, n_occ_beta
|
||||
logical :: has_mipi(Nint*bit_kind_size)
|
||||
double precision :: mipi(Nint*bit_kind_size), miip(Nint*bit_kind_size)
|
||||
PROVIDE mo_bielec_integrals_in_map mo_integrals_map
|
||||
|
||||
ASSERT (Nint > 0)
|
||||
ASSERT (Nint == N_int)
|
||||
ASSERT (sum(popcnt(key_i(:,1))) == elec_alpha_num)
|
||||
ASSERT (sum(popcnt(key_i(:,2))) == elec_beta_num)
|
||||
ASSERT (sum(popcnt(key_j(:,1))) == elec_alpha_num)
|
||||
ASSERT (sum(popcnt(key_j(:,2))) == elec_beta_num)
|
||||
|
||||
hij = 0.d0
|
||||
!DEC$ FORCEINLINE
|
||||
call get_excitation_degree(key_i,key_j,degree,Nint)
|
||||
select case (degree)
|
||||
case (2)
|
||||
call get_double_excitation(key_i,key_j,exc,phase,Nint)
|
||||
if (exc(0,1,1) == 1) then
|
||||
! Mono alpha, mono beta
|
||||
hij = phase*get_mo_bielec_integral( &
|
||||
exc(1,1,1), &
|
||||
exc(1,1,2), &
|
||||
exc(1,2,1), &
|
||||
exc(1,2,2) ,mo_integrals_map)
|
||||
else if (exc(0,1,1) == 2) then
|
||||
! Double alpha
|
||||
hij = phase*(get_mo_bielec_integral( &
|
||||
exc(1,1,1), &
|
||||
exc(2,1,1), &
|
||||
exc(1,2,1), &
|
||||
exc(2,2,1) ,mo_integrals_map) - &
|
||||
get_mo_bielec_integral( &
|
||||
exc(1,1,1), &
|
||||
exc(2,1,1), &
|
||||
exc(2,2,1), &
|
||||
exc(1,2,1) ,mo_integrals_map) )
|
||||
else if (exc(0,1,2) == 2) then
|
||||
! Double beta
|
||||
hij = phase*(get_mo_bielec_integral( &
|
||||
exc(1,1,2), &
|
||||
exc(2,1,2), &
|
||||
exc(1,2,2), &
|
||||
exc(2,2,2) ,mo_integrals_map) - &
|
||||
get_mo_bielec_integral( &
|
||||
exc(1,1,2), &
|
||||
exc(2,1,2), &
|
||||
exc(2,2,2), &
|
||||
exc(1,2,2) ,mo_integrals_map) )
|
||||
endif
|
||||
case (1)
|
||||
call get_mono_excitation(key_i,key_j,exc,phase,Nint)
|
||||
call bitstring_to_list(key_i(1,1), occ(1,1), n_occ_alpha, Nint)
|
||||
call bitstring_to_list(key_i(1,2), occ(1,2), n_occ_beta, Nint)
|
||||
has_mipi = .False.
|
||||
if (exc(0,1,1) == 1) then
|
||||
! Mono alpha
|
||||
m = exc(1,1,1)
|
||||
p = exc(1,2,1)
|
||||
do k = 1, elec_alpha_num
|
||||
i = occ(k,1)
|
||||
if (.not.has_mipi(i)) then
|
||||
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
|
||||
miip(i) = get_mo_bielec_integral(m,i,i,p,mo_integrals_map)
|
||||
has_mipi(i) = .True.
|
||||
endif
|
||||
enddo
|
||||
do k = 1, elec_beta_num
|
||||
i = occ(k,2)
|
||||
if (.not.has_mipi(i)) then
|
||||
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
|
||||
has_mipi(i) = .True.
|
||||
endif
|
||||
enddo
|
||||
|
||||
do k = 1, elec_alpha_num
|
||||
hij = hij + mipi(occ(k,1)) - miip(occ(k,1))
|
||||
enddo
|
||||
do k = 1, elec_beta_num
|
||||
hij = hij + mipi(occ(k,2))
|
||||
enddo
|
||||
|
||||
else
|
||||
! Mono beta
|
||||
m = exc(1,1,2)
|
||||
p = exc(1,2,2)
|
||||
do k = 1, elec_beta_num
|
||||
i = occ(k,2)
|
||||
if (.not.has_mipi(i)) then
|
||||
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
|
||||
miip(i) = get_mo_bielec_integral(m,i,i,p,mo_integrals_map)
|
||||
has_mipi(i) = .True.
|
||||
endif
|
||||
enddo
|
||||
do k = 1, elec_alpha_num
|
||||
i = occ(k,1)
|
||||
if (.not.has_mipi(i)) then
|
||||
mipi(i) = get_mo_bielec_integral(m,i,p,i,mo_integrals_map)
|
||||
has_mipi(i) = .True.
|
||||
endif
|
||||
enddo
|
||||
|
||||
do k = 1, elec_alpha_num
|
||||
hij = hij + mipi(occ(k,1))
|
||||
enddo
|
||||
do k = 1, elec_beta_num
|
||||
hij = hij + mipi(occ(k,2)) - miip(occ(k,2))
|
||||
enddo
|
||||
|
||||
endif
|
||||
hij = phase*(hij + mo_mono_elec_integral(m,p))
|
||||
|
||||
case (0)
|
||||
hij = diag_H_mat_elem(key_i,Nint)
|
||||
end select
|
||||
end
|
||||
|
||||
|
||||
|
||||
subroutine i_H_j_verbose(key_i,key_j,Nint,hij,hmono,hdouble)
|
||||
use bitmasks
|
||||
|
@ -42,14 +42,14 @@ Documentation
|
||||
Output file for CAS_SD
|
||||
|
||||
|
||||
`output_cisd <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L61>`_
|
||||
`output_cis <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L61>`_
|
||||
Output file for CIS
|
||||
|
||||
|
||||
`output_cisd <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L81>`_
|
||||
Output file for CISD
|
||||
|
||||
|
||||
`output_cisd_sc2_selected <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L81>`_
|
||||
Output file for CISD_SC2_selected
|
||||
|
||||
|
||||
`output_cisd_selected <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L101>`_
|
||||
Output file for CISD_selected
|
||||
|
||||
@ -58,87 +58,95 @@ Documentation
|
||||
Initial CPU and wall times when printing in the output files
|
||||
|
||||
|
||||
`output_ddci_selected <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L121>`_
|
||||
Output file for DDCI_selected
|
||||
|
||||
|
||||
`output_determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L141>`_
|
||||
`output_determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L121>`_
|
||||
Output file for Determinants
|
||||
|
||||
|
||||
`output_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L161>`_
|
||||
`output_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L141>`_
|
||||
Output file for Electrons
|
||||
|
||||
|
||||
`output_ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L181>`_
|
||||
`output_ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L161>`_
|
||||
Output file for Ezfio_files
|
||||
|
||||
|
||||
`output_full_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L201>`_
|
||||
`output_full_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L181>`_
|
||||
Output file for Full_CI
|
||||
|
||||
|
||||
`output_generators_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L221>`_
|
||||
`output_generators_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L201>`_
|
||||
Output file for Generators_CAS
|
||||
|
||||
|
||||
`output_generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L241>`_
|
||||
`output_generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L221>`_
|
||||
Output file for Generators_full
|
||||
|
||||
|
||||
`output_hartree_fock <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L261>`_
|
||||
`output_hartree_fock <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L241>`_
|
||||
Output file for Hartree_Fock
|
||||
|
||||
|
||||
`output_integrals_bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L281>`_
|
||||
`output_integrals_bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L261>`_
|
||||
Output file for Integrals_Bielec
|
||||
|
||||
|
||||
`output_integrals_monoelec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L301>`_
|
||||
`output_integrals_monoelec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L281>`_
|
||||
Output file for Integrals_Monoelec
|
||||
|
||||
|
||||
`output_loc_cele <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L321>`_
|
||||
Output file for loc_cele
|
||||
|
||||
|
||||
`output_mo_basis <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L341>`_
|
||||
`output_mo_basis <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L301>`_
|
||||
Output file for MO_Basis
|
||||
|
||||
|
||||
`output_moguess <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L361>`_
|
||||
`output_moguess <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L321>`_
|
||||
Output file for MOGuess
|
||||
|
||||
|
||||
`output_molden <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L381>`_
|
||||
Output file for Molden
|
||||
`output_mrcc_cassd <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L341>`_
|
||||
Output file for MRCC_CASSD
|
||||
|
||||
|
||||
`output_nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L401>`_
|
||||
`output_mrcc_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L361>`_
|
||||
Output file for MRCC_Utils
|
||||
|
||||
|
||||
`output_nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L381>`_
|
||||
Output file for Nuclei
|
||||
|
||||
|
||||
`output_perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L421>`_
|
||||
`output_perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L401>`_
|
||||
Output file for Perturbation
|
||||
|
||||
|
||||
`output_properties <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L441>`_
|
||||
`output_properties <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L421>`_
|
||||
Output file for Properties
|
||||
|
||||
|
||||
`output_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L461>`_
|
||||
`output_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L441>`_
|
||||
Output file for Pseudo
|
||||
|
||||
|
||||
`output_selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L481>`_
|
||||
`output_psiref_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L461>`_
|
||||
Output file for Psiref_CAS
|
||||
|
||||
|
||||
`output_psiref_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L481>`_
|
||||
Output file for Psiref_Utils
|
||||
|
||||
|
||||
`output_qmcchem <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L501>`_
|
||||
Output file for QmcChem
|
||||
|
||||
|
||||
`output_selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L521>`_
|
||||
Output file for Selectors_full
|
||||
|
||||
|
||||
`output_singlerefmethod <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L501>`_
|
||||
`output_singlerefmethod <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L541>`_
|
||||
Output file for SingleRefMethod
|
||||
|
||||
|
||||
`output_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L521>`_
|
||||
`output_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L561>`_
|
||||
Output file for Utils
|
||||
|
||||
|
||||
|
@ -27,7 +27,7 @@ Documentation
|
||||
Array of the name of element, sorted by nuclear charge (integer)
|
||||
|
||||
|
||||
`nucl_charge <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/ezfio_interface.irp.f#L28>`_
|
||||
`nucl_charge <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/ezfio_interface.irp.f#L24>`_
|
||||
Nuclear charges
|
||||
|
||||
|
||||
@ -69,11 +69,11 @@ Documentation
|
||||
nucl_dist_vec : Nucleus-nucleus distances vectors
|
||||
|
||||
|
||||
`nucl_label <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/ezfio_interface.irp.f#L50>`_
|
||||
`nucl_label <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/ezfio_interface.irp.f#L6>`_
|
||||
Nuclear labels
|
||||
|
||||
|
||||
`nucl_num <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/ezfio_interface.irp.f#L6>`_
|
||||
`nucl_num <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/ezfio_interface.irp.f#L46>`_
|
||||
Number of nuclei
|
||||
|
||||
|
||||
|
@ -26,7 +26,7 @@ Documentation
|
||||
test
|
||||
|
||||
|
||||
`pseudo_dz_kl <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L226>`_
|
||||
`pseudo_dz_kl <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L94>`_
|
||||
test
|
||||
|
||||
|
||||
@ -42,7 +42,7 @@ Documentation
|
||||
test
|
||||
|
||||
|
||||
`pseudo_kmax <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L94>`_
|
||||
`pseudo_kmax <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L72>`_
|
||||
test
|
||||
|
||||
|
||||
@ -50,7 +50,7 @@ Documentation
|
||||
test
|
||||
|
||||
|
||||
`pseudo_n_k <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L72>`_
|
||||
`pseudo_n_k <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L226>`_
|
||||
test
|
||||
|
||||
|
||||
|
Loading…
Reference in New Issue
Block a user