Beginning the merge with qp old
This commit is contained in:
Manu
parent
8b52142e91
commit
ee81a80368
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@ -57,6 +57,6 @@ FCFLAGS : -xSSE2 -C -fpe0
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#################
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#
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[OPENMP]
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FC : -fopenmp
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FC : -openmp
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IRPF90_FLAGS : --openmp
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@ -0,0 +1,4 @@
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==================
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All_singles Module
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==================
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@ -34,24 +34,24 @@ Documentation
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Assume N_int is already provided.
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`h_apply_cas_sd_pt2 <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_16#L1842>`_
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`h_apply_cas_sd_pt2 <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_16#L1892>`_
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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_cas_sd_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_16#L1358>`_
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`h_apply_cas_sd_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_16#L1383>`_
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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_cas_sd_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_16#L1661>`_
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`h_apply_cas_sd_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_16#L1701>`_
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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_cas_sd_selected <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_16#L1112>`_
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`h_apply_cas_sd_selected <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_16#L1137>`_
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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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@ -62,7 +62,7 @@ Documentation
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Assume N_int is already provided.
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`h_apply_cas_sd_selected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_16#L917>`_
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`h_apply_cas_sd_selected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_16#L932>`_
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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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@ -26,10 +26,6 @@ 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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`cisd <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/cisd_lapack.irp.f#L1>`_
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Undocumented
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`h_apply_cisd <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_8#L406>`_
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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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@ -46,3 +42,160 @@ Documentation
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particles.
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Assume N_int is already provided.
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`h_apply_cisd_selection <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f#L13>`_
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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/H_apply.irp.f_shell_10#L6067>`_
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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/H_apply.irp.f_shell_10#L5524>`_
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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/H_apply.irp.f_shell_10#L5862>`_
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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/H_apply.irp.f_shell_10#L6856>`_
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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/H_apply.irp.f_shell_10#L6313>`_
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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/H_apply.irp.f_shell_10#L6651>`_
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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/H_apply.irp.f_shell_10#L1333>`_
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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/H_apply.irp.f_shell_10#L2122>`_
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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/H_apply.irp.f_shell_10#L1579>`_
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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/H_apply.irp.f_shell_10#L1917>`_
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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/H_apply.irp.f_shell_10#L790>`_
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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/H_apply.irp.f_shell_10#L1128>`_
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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/H_apply.irp.f_shell_10#L4489>`_
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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/H_apply.irp.f_shell_10#L3946>`_
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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/H_apply.irp.f_shell_10#L4284>`_
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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/H_apply.irp.f_shell_10#L3700>`_
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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/H_apply.irp.f_shell_10#L3157>`_
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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_no_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L3495>`_
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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_projected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L2911>`_
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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_projected_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L2368>`_
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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_projected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L2706>`_
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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_h_core <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L544>`_
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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_h_core_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#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_cisd_selection_h_core_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L339>`_
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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_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L5278>`_
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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_moller_plesset_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L4735>`_
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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_moller_plesset_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD/H_apply.irp.f_shell_10#L5073>`_
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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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@ -12,41 +12,41 @@ Documentation
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Undocumented
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`h_apply_pt2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#L1253>`_
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`h_apply_pt2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#L1303>`_
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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_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#L767>`_
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`h_apply_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#L792>`_
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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_en_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#L1946>`_
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`h_apply_pt2_en_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#L2021>`_
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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_en_sc2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#L1460>`_
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`h_apply_pt2_en_sc2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#L1510>`_
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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_en_sc2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#L1765>`_
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`h_apply_pt2_en_sc2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#L1830>`_
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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_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#L1072>`_
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`h_apply_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#L1112>`_
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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_sc2_selected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#L521>`_
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`h_apply_sc2_selected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#L546>`_
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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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||||
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@ -57,7 +57,7 @@ Documentation
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Assume N_int is already provided.
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`h_apply_sc2_selected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#L326>`_
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`h_apply_sc2_selected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_SC2_selected/H_apply.irp.f_shell_17#L341>`_
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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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@ -8,162 +8,158 @@ 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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||||
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||||
`cisd <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/cisd_selection.irp.f#L1>`_
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Undocumented
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||||
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||||
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`h_apply_cisd_selection <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f#L13>`_
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Undocumented
|
||||
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||||
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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#L1283>`_
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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#L6067>`_
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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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||||
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||||
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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#L765>`_
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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#L5524>`_
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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_delta_rho_one_point_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L1088>`_
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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#L5862>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
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particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cisd_selection_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L6631>`_
|
||||
`h_apply_cisd_selection_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L6856>`_
|
||||
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_dipole_moment_z_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L6113>`_
|
||||
`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#L6313>`_
|
||||
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_dipole_moment_z_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L6436>`_
|
||||
`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#L6651>`_
|
||||
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 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L5103>`_
|
||||
`h_apply_cisd_selection_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L1333>`_
|
||||
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_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L5867>`_
|
||||
`h_apply_cisd_selection_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L2122>`_
|
||||
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_2x2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L5349>`_
|
||||
`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#L1579>`_
|
||||
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_2x2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L5672>`_
|
||||
`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#L1917>`_
|
||||
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_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L4585>`_
|
||||
`h_apply_cisd_selection_epstein_nesbet_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L790>`_
|
||||
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_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L4908>`_
|
||||
`h_apply_cisd_selection_epstein_nesbet_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L1128>`_
|
||||
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 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L4339>`_
|
||||
`h_apply_cisd_selection_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L4489>`_
|
||||
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_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L3821>`_
|
||||
`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#L3946>`_
|
||||
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_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L4144>`_
|
||||
`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#L4284>`_
|
||||
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_no_projected <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L3575>`_
|
||||
`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#L3700>`_
|
||||
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#L3057>`_
|
||||
`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#L3157>`_
|
||||
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#L3380>`_
|
||||
`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#L3495>`_
|
||||
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#L2811>`_
|
||||
`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#L2911>`_
|
||||
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#L2293>`_
|
||||
`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#L2368>`_
|
||||
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#L2616>`_
|
||||
`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#L2706>`_
|
||||
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#L2047>`_
|
||||
`h_apply_cisd_selection_h_core <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L544>`_
|
||||
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_h_core_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L1529>`_
|
||||
`h_apply_cisd_selection_h_core_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L1>`_
|
||||
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_h_core_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L1852>`_
|
||||
`h_apply_cisd_selection_h_core_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L339>`_
|
||||
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#L519>`_
|
||||
`h_apply_cisd_selection_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L5278>`_
|
||||
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#L1>`_
|
||||
`h_apply_cisd_selection_moller_plesset_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L4735>`_
|
||||
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#L324>`_
|
||||
`h_apply_cisd_selection_moller_plesset_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CISD_selected/H_apply.irp.f_shell_10#L5073>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
|
|
|||
|
|
@ -12,24 +12,24 @@ Documentation
|
|||
Undocumented
|
||||
|
||||
|
||||
`h_apply_ddci_pt2 <http://github.com/LCPQ/quantum_package/tree/master/src/DDCI_selected/H_apply.irp.f_shell_15#L1267>`_
|
||||
`h_apply_ddci_pt2 <http://github.com/LCPQ/quantum_package/tree/master/src/DDCI_selected/H_apply.irp.f_shell_15#L1341>`_
|
||||
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_ddci_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/DDCI_selected/H_apply.irp.f_shell_15#L774>`_
|
||||
`h_apply_ddci_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/DDCI_selected/H_apply.irp.f_shell_15#L811>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_ddci_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/DDCI_selected/H_apply.irp.f_shell_15#L1083>`_
|
||||
`h_apply_ddci_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/DDCI_selected/H_apply.irp.f_shell_15#L1143>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_ddci_selection <http://github.com/LCPQ/quantum_package/tree/master/src/DDCI_selected/H_apply.irp.f_shell_15#L528>`_
|
||||
`h_apply_ddci_selection <http://github.com/LCPQ/quantum_package/tree/master/src/DDCI_selected/H_apply.irp.f_shell_15#L565>`_
|
||||
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.
|
||||
|
||||
|
|
@ -40,7 +40,7 @@ Documentation
|
|||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_ddci_selection_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/DDCI_selected/H_apply.irp.f_shell_15#L330>`_
|
||||
`h_apply_ddci_selection_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/DDCI_selected/H_apply.irp.f_shell_15#L353>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
|
|
|||
|
|
@ -14,7 +14,7 @@ Documentation
|
|||
Undocumented
|
||||
|
||||
|
||||
`h_apply_fci <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L519>`_
|
||||
`h_apply_fci <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L544>`_
|
||||
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.
|
||||
|
||||
|
|
@ -25,126 +25,126 @@ Documentation
|
|||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_fci_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2712>`_
|
||||
`h_apply_fci_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2812>`_
|
||||
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_fci_mono_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2192>`_
|
||||
`h_apply_fci_mono_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2267>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_fci_mono_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2515>`_
|
||||
`h_apply_fci_mono_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2605>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_fci_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L324>`_
|
||||
`h_apply_fci_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L339>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_fci_no_skip <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1974>`_
|
||||
`h_apply_fci_no_skip <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2049>`_
|
||||
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_fci_no_skip_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1456>`_
|
||||
`h_apply_fci_no_skip_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1506>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_fci_no_skip_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1779>`_
|
||||
`h_apply_fci_no_skip_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1844>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_fci_pt2 <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1249>`_
|
||||
`h_apply_fci_pt2 <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#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_fci_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L765>`_
|
||||
`h_apply_fci_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L790>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_fci_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1068>`_
|
||||
`h_apply_fci_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1108>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_pt2_mono_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4210>`_
|
||||
`h_apply_pt2_mono_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4360>`_
|
||||
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_pt2_mono_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L3724>`_
|
||||
`h_apply_pt2_mono_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L3849>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`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>`_
|
||||
`h_apply_pt2_mono_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4167>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`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>`_
|
||||
`h_apply_pt2_mono_di_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L5865>`_
|
||||
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_pt2_mono_di_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L5181>`_
|
||||
`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#L5356>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`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>`_
|
||||
`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#L5674>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_select_mono_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L3478>`_
|
||||
`h_apply_select_mono_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L3603>`_
|
||||
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_select_mono_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2958>`_
|
||||
`h_apply_select_mono_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L3058>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`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>`_
|
||||
`h_apply_select_mono_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L3396>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`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>`_
|
||||
`h_apply_select_mono_di_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L5110>`_
|
||||
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_select_mono_di_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4417>`_
|
||||
`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#L4567>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`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>`_
|
||||
`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#L4905>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
|
|
|||
|
|
@ -28,6 +28,7 @@ program full_ci
|
|||
print *, '-----'
|
||||
endif
|
||||
double precision :: i_H_psi_array(N_states),diag_H_mat_elem,h,i_O1_psi_array(N_states)
|
||||
double precision :: E_CI_before(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)
|
||||
|
|
@ -38,6 +39,7 @@ program full_ci
|
|||
|
||||
integer :: n_det_before
|
||||
print*,'Beginning the selection ...'
|
||||
E_CI_before = CI_energy
|
||||
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(pt2, norm_pert, H_pert_diag, N_st)
|
||||
|
|
@ -57,12 +59,13 @@ program full_ci
|
|||
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 *, 'N_det = ', N_det
|
||||
print *, 'N_states = ', N_states
|
||||
print *, 'PT2 = ', pt2
|
||||
print *, 'E = ', CI_energy
|
||||
print *, 'E(before)+PT2 = ', E_CI_before+pt2
|
||||
print *, '-----'
|
||||
E_CI_before = CI_energy
|
||||
call ezfio_set_full_ci_energy(CI_energy)
|
||||
if (abort_all) then
|
||||
exit
|
||||
|
|
|
|||
|
|
@ -28,6 +28,7 @@ program full_ci
|
|||
print *, '-----'
|
||||
endif
|
||||
double precision :: i_H_psi_array(N_states),diag_H_mat_elem,h,i_O1_psi_array(N_states)
|
||||
double precision :: E_CI_before(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)
|
||||
|
|
@ -38,6 +39,7 @@ program full_ci
|
|||
|
||||
integer :: n_det_before
|
||||
print*,'Beginning the selection ...'
|
||||
E_CI_before = CI_energy
|
||||
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)
|
||||
|
|
@ -61,8 +63,9 @@ program full_ci
|
|||
print *, 'N_states = ', N_states
|
||||
print *, 'PT2 = ', pt2
|
||||
print *, 'E = ', CI_energy
|
||||
print *, 'E+PT2 = ', CI_energy+pt2
|
||||
print *, 'E+PT2 = ', E_CI_before+pt2
|
||||
print *, '-----'
|
||||
E_CI_before = CI_energy
|
||||
call ezfio_set_full_ci_energy(CI_energy)
|
||||
if (abort_all) then
|
||||
exit
|
||||
|
|
|
|||
|
|
@ -2,40 +2,3 @@
|
|||
Generators_restart Module
|
||||
=========================
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
`n_det_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_restart/generators.irp.f#L3>`_
|
||||
Read the wave function
|
||||
|
||||
|
||||
`psi_coef_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_restart/generators.irp.f#L21>`_
|
||||
read wf
|
||||
.br
|
||||
|
||||
|
||||
`psi_det_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_restart/generators.irp.f#L20>`_
|
||||
read wf
|
||||
.br
|
||||
|
||||
|
||||
`select_max <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_restart/generators.irp.f#L52>`_
|
||||
Memo to skip useless selectors
|
||||
|
||||
|
||||
`size_select_max <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_restart/generators.irp.f#L44>`_
|
||||
Size of the select_max array
|
||||
|
||||
Needed Modules
|
||||
==============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
||||
|
||||
|
|
|
|||
|
|
@ -1,21 +1,32 @@
|
|||
|
||||
BEGIN_PROVIDER [ double precision, lambda_mrcc, (N_states,psi_det_size) ]
|
||||
&BEGIN_PROVIDER [ double precision, lambda_pert, (N_states,psi_det_size) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! cm/<Psi_0|H|D_m>
|
||||
END_DOC
|
||||
integer :: i,k
|
||||
double precision :: ihpsi(N_states)
|
||||
do i=1,N_det_non_cas
|
||||
double precision :: ihpsi(N_states), hij(N_states)
|
||||
|
||||
do i=1,N_det_non_cas
|
||||
call i_h_psi(psi_non_cas(1,1,i), psi_cas, psi_cas_coef, N_int, N_det_cas, &
|
||||
size(psi_cas_coef,1), n_states, ihpsi)
|
||||
double precision :: hij
|
||||
call i_h_j(psi_non_cas(1,1,i),psi_non_cas(1,1,i),N_int,hij)
|
||||
do k=1,N_states
|
||||
if (dabs(ihpsi(k)) > 1.d-5) then
|
||||
lambda_mrcc(k,i) = psi_non_cas_coef(i,k)/ihpsi(k)
|
||||
lambda_mrcc(k,i) = min( lambda_mrcc (k,i),0.d0 )
|
||||
lambda_pert(k,i) = 1d0 / (CI_electronic_energy(k)-hij(k))
|
||||
lambda_mrcc(k,i) = psi_non_cas_coef(i,k)/ihpsi(k)
|
||||
if ((lambda_mrcc(k,i)/lambda_pert(k,i))<0.d0 .or. (lambda_mrcc(k,i)/lambda_pert(k,i))>4.d0) then
|
||||
lambda_mrcc(k,i) = lambda_pert(k,i)
|
||||
else
|
||||
lambda_mrcc(k,i) = 0.d0
|
||||
if ((lambda_mrcc(k,i)/lambda_pert(k,i))<0.1d0 .or. (lambda_mrcc(k,i)/lambda_pert(k,i))>=0d0) then
|
||||
lambda_mrcc(k,i) = lambda_mrcc(k,i)*((cos((lambda_mrcc(k,i)/lambda_pert(k,i))*3.141592653589793d0/0.1d0+3.141592653589793d0)+1d0)/2.d0) &
|
||||
+ lambda_pert(k,i)*(1.d0-((cos((lambda_mrcc(k,i)/lambda_pert(k,i))*3.141592653589793d0/0.1d0+3.141592653589793d0)+1.d0)/2.d0))
|
||||
elseif ((lambda_mrcc(k,i)/lambda_pert(k,i))<=4.0d0 .or. (lambda_mrcc(k,i)/lambda_pert(k,i))>2.0d0) then
|
||||
lambda_mrcc(k,i) = lambda_mrcc(k,i)*(1.d0-(cos(abs(2.d0-(lambda_mrcc(k,i)/lambda_pert(k,i)))*3.141592653589793d0/2.0d0+3.141592653589793d0)+1.d0)/2d0) &
|
||||
+ lambda_pert(k,i)*((cos(abs(2.d0-(lambda_mrcc(k,i)/lambda_pert(k,i)))*3.141592653589793d0/2.0d0+3.141592653589793d0)+1.d0)/2.d0)
|
||||
else
|
||||
lambda_mrcc(k,i) = lambda_mrcc(k,i)
|
||||
endif
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
|
|
@ -23,6 +34,8 @@ END_PROVIDER
|
|||
|
||||
|
||||
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ character*(32), dressing_type ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
|
|
|
|||
|
|
@ -35,6 +35,6 @@ Needed Modules
|
|||
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
|
||||
* `MO_Basis <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
|
||||
|
|
|
|||
|
|
@ -85,7 +85,7 @@ Documentation
|
|||
Undocumented
|
||||
|
||||
|
||||
`perturb_buffer_by_mono_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L161>`_
|
||||
`perturb_buffer_by_mono_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L791>`_
|
||||
Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
|
@ -95,12 +95,12 @@ Documentation
|
|||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_by_mono_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L686>`_
|
||||
`perturb_buffer_by_mono_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L161>`_
|
||||
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#L791>`_
|
||||
`perturb_buffer_by_mono_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L266>`_
|
||||
Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
|
@ -120,17 +120,17 @@ Documentation
|
|||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_by_mono_h_core <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L266>`_
|
||||
`perturb_buffer_by_mono_h_core <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L56>`_
|
||||
Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_by_mono_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L56>`_
|
||||
`perturb_buffer_by_mono_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L686>`_
|
||||
Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L110>`_
|
||||
`perturb_buffer_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L740>`_
|
||||
Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
|
@ -140,12 +140,12 @@ Documentation
|
|||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L635>`_
|
||||
`perturb_buffer_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L110>`_
|
||||
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#L740>`_
|
||||
`perturb_buffer_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L215>`_
|
||||
Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
|
@ -165,12 +165,12 @@ Documentation
|
|||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_h_core <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L215>`_
|
||||
`perturb_buffer_h_core <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L5>`_
|
||||
Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L5>`_
|
||||
`perturb_buffer_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L635>`_
|
||||
Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
|
|
|||
|
|
@ -133,7 +133,7 @@ def get_type_dict():
|
|||
fancy_type['bool'] = Type(None, "bool", "logical")
|
||||
|
||||
fancy_type['character*(32)'] = Type(None, "string", "character*(32)")
|
||||
fancy_type['character*(64)'] = Type(None, "string", "character*(68)")
|
||||
fancy_type['character*(64)'] = Type(None, "string", "character*(64)")
|
||||
fancy_type['character*(256)'] = Type(None, "string", "character*(256)")
|
||||
|
||||
# ~#~#~#~#~#~#~#~ #
|
||||
|
|
|
|||
|
|
@ -2,6 +2,7 @@
|
|||
|
||||
import os
|
||||
file = open(os.environ["QP_ROOT"]+'/src/Determinants/H_apply.template.f','r')
|
||||
|
||||
template = file.read()
|
||||
file.close()
|
||||
|
||||
|
|
@ -13,6 +14,8 @@ initialization
|
|||
declarations
|
||||
decls_main
|
||||
keys_work
|
||||
do_double_excitations
|
||||
check_double_excitation
|
||||
copy_buffer
|
||||
finalization
|
||||
generate_psi_guess
|
||||
|
|
@ -54,6 +57,7 @@ class H_apply(object):
|
|||
!$OMP SHARED(key_in,N_int,elec_num_tab,mo_tot_num, &
|
||||
!$OMP hole_1, particl_1, hole_2, particl_2, &
|
||||
!$OMP elec_alpha_num,i_generator) FIRSTPRIVATE(iproc)"""
|
||||
|
||||
s["omp_end_parallel"] = "!$OMP END PARALLEL"
|
||||
s["omp_master"] = "!$OMP MASTER"
|
||||
s["omp_end_master"] = "!$OMP END MASTER"
|
||||
|
|
@ -104,7 +108,7 @@ class H_apply(object):
|
|||
endif
|
||||
SOFT_TOUCH psi_det psi_coef N_det
|
||||
"""
|
||||
s["printout_now"] = """write(output_determinants,*) &
|
||||
s["printout_now"] = """write(output_Determinants,*) &
|
||||
100.*float(i_generator)/float(N_det_generators), '% in ', wall_1-wall_0, 's'"""
|
||||
self.data = s
|
||||
|
||||
|
|
@ -127,21 +131,23 @@ class H_apply(object):
|
|||
"""
|
||||
def set_filter_holes(self):
|
||||
self["filterhole"] = """
|
||||
if(iand(ibset(0_bit_kind,j),hole(k,other_spin)).eq.0_bit_kind )cycle
|
||||
if(iand(ibset(0_bit_kind,j),key(k,other_spin)).eq.0_bit_kind )cycle
|
||||
"""
|
||||
def set_filter_particl(self):
|
||||
self["filterparticle"] = """
|
||||
if(iand(ibset(0_bit_kind,j_a),hole(k_a,other_spin)).eq.0_bit_kind )cycle
|
||||
if(iand(ibset(0_bit_kind,j_a),key(k_a,other_spin)).eq.0_bit_kind )cycle
|
||||
"""
|
||||
def unset_skip(self):
|
||||
self["skip"] = """
|
||||
"""
|
||||
|
||||
|
||||
def set_filter_2h_2p(self):
|
||||
self["filter2h2p"] = """
|
||||
! ! DIR$ FORCEINLINE
|
||||
if (is_a_two_holes_two_particles(key)) cycle
|
||||
! call get_excitation_degree(ref_bitmask,key,degree,N_int)
|
||||
! if(degree==1)then
|
||||
! print*,'degree = ',degree
|
||||
! endif
|
||||
if(is_a_two_holes_two_particles(key))cycle
|
||||
"""
|
||||
|
||||
|
||||
|
|
@ -187,9 +193,14 @@ class H_apply(object):
|
|||
PROVIDE CI_electronic_energy psi_selectors_coef psi_selectors E_corr_per_selectors psi_det_sorted_bit
|
||||
"""
|
||||
self.data["keys_work"] = """
|
||||
call perturb_buffer_%s(i_generator,keys_out,key_idx,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert, &
|
||||
sum_norm_pert,sum_H_pert_diag,N_st,N_int)
|
||||
"""%(pert,)
|
||||
if(check_double_excitation)then
|
||||
call perturb_buffer_%s(i_generator,keys_out,key_idx,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert, &
|
||||
sum_norm_pert,sum_H_pert_diag,N_st,N_int)
|
||||
else
|
||||
call perturb_buffer_by_mono_%s(i_generator,keys_out,key_idx,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert, &
|
||||
sum_norm_pert,sum_H_pert_diag,N_st,N_int)
|
||||
endif
|
||||
"""%(pert,pert)
|
||||
self.data["finalization"] = """
|
||||
"""
|
||||
self.data["copy_buffer"] = ""
|
||||
|
|
@ -211,9 +222,9 @@ class H_apply(object):
|
|||
delta_pt2(k) = 0.d0
|
||||
pt2_old(k) = 0.d0
|
||||
enddo
|
||||
write(output_determinants,'(A12, X, A8, 3(2X, A9), 2X, A8, 2X, A8, 2X, A8)') &
|
||||
write(output_Determinants,'(A12, X, A8, 3(2X, A9), 2X, A8, 2X, A8, 2X, A8)') &
|
||||
'N_generators', 'Norm', 'Delta PT2', 'PT2', 'Est. PT2', 'secs'
|
||||
write(output_determinants,'(A12, X, A8, 3(2X, A9), 2X, A8, 2X, A8, 2X, A8)') &
|
||||
write(output_Determinants,'(A12, X, A8, 3(2X, A9), 2X, A8, 2X, A8, 2X, A8)') &
|
||||
'============', '========', '=========', '=========', '=========', &
|
||||
'========='
|
||||
"""
|
||||
|
|
@ -226,7 +237,7 @@ class H_apply(object):
|
|||
"""
|
||||
self.data["printout_now"] = """
|
||||
do k=1,N_st
|
||||
write(output_determinants,'(I10, 4(2X, F9.6), 2X, F8.1)') &
|
||||
write(output_Determinants,'(I10, 4(2X, F9.6), 2X, F8.1)') &
|
||||
i_generator, norm_psi(k), delta_pt2(k), pt2(k), &
|
||||
pt2(k)/(norm_psi(k)*norm_psi(k)), &
|
||||
wall_1-wall_0
|
||||
|
|
@ -258,7 +269,7 @@ class H_apply(object):
|
|||
! SOFT_TOUCH psi_det psi_coef N_det
|
||||
selection_criterion_min = min(selection_criterion_min, maxval(select_max))*0.1d0
|
||||
selection_criterion = selection_criterion_min
|
||||
call write_double(output_determinants,selection_criterion,'Selection criterion')
|
||||
call write_double(output_Determinants,selection_criterion,'Selection criterion')
|
||||
"""
|
||||
self.data["keys_work"] = """
|
||||
e_2_pert_buffer = 0.d0
|
||||
|
|
@ -275,10 +286,10 @@ class H_apply(object):
|
|||
if (select_max(i_generator) < selection_criterion_min*selection_criterion_factor) then
|
||||
!$ call omp_set_lock(lck)
|
||||
do k=1,N_st
|
||||
norm_psi(k) = norm_psi(k) + psi_coef_generators(i_generator,k)*psi_coef_generators(i_generator,k)
|
||||
! delta_pt2(k) = 0.d0
|
||||
! pt2_old(k) = 0.d0
|
||||
! pt2(k) = select_max(i_generator)
|
||||
norm_psi(k) = norm_psi(k) + psi_coef_generators(i_generator,k)*psi_coef_generators(i_generator,k)
|
||||
delta_pt2(k) = 0.d0
|
||||
pt2_old(k) = 0.d0
|
||||
pt2(k) = select_max(i_generator)
|
||||
enddo
|
||||
!$ call omp_unset_lock(lck)
|
||||
cycle
|
||||
|
|
|
|||
|
|
@ -52,6 +52,10 @@ END_PROVIDER
|
|||
|
||||
call davidson_diag(psi_det,CI_eigenvectors,CI_electronic_energy, &
|
||||
size(CI_eigenvectors,1),N_det,N_states_diag,N_int,output_determinants)
|
||||
do j=1,N_states_diag
|
||||
call get_s2_u0(psi_det,CI_eigenvectors(1,j),N_det,size(CI_eigenvectors,1),CI_eigenvectors_s2(j))
|
||||
enddo
|
||||
|
||||
|
||||
else if (diag_algorithm == "Lapack") then
|
||||
|
||||
|
|
@ -69,7 +73,8 @@ END_PROVIDER
|
|||
if (s2_eig) then
|
||||
i_state = 0
|
||||
do j=1,N_det
|
||||
call get_s2_u0(psi_det,eigenvectors(1,j),N_det,N_det,s2)
|
||||
call get_s2_u0(psi_det,eigenvectors(1,j),N_det,size(eigenvectors,1),s2)
|
||||
print*,'s2 = ',s2
|
||||
if(dabs(s2-expected_s2).le.0.3d0)then
|
||||
i_state += 1
|
||||
do i=1,N_det
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine get_s2(key_i,key_j,phase,Nint)
|
||||
subroutine get_s2(key_i,key_j,s2,Nint)
|
||||
implicit none
|
||||
use bitmasks
|
||||
BEGIN_DOC
|
||||
|
|
@ -7,21 +7,21 @@ subroutine get_s2(key_i,key_j,phase,Nint)
|
|||
integer, intent(in) :: Nint
|
||||
integer(bit_kind), intent(in) :: key_i(Nint,2)
|
||||
integer(bit_kind), intent(in) :: key_j(Nint,2)
|
||||
double precision, intent(out) :: phase
|
||||
double precision, intent(out) :: s2
|
||||
integer :: exc(0:2,2,2)
|
||||
integer :: degree
|
||||
double precision :: phase_spsm
|
||||
integer :: nup, i
|
||||
|
||||
phase = 0.d0
|
||||
s2 = 0.d0
|
||||
!$FORCEINLINE
|
||||
call get_excitation_degree(key_i,key_j,degree,Nint)
|
||||
select case (degree)
|
||||
case(2)
|
||||
call get_double_excitation(key_i,key_j,exc,phase_spsm,Nint)
|
||||
call get_double_excitation(key_j,key_i,exc,phase_spsm,Nint)
|
||||
if (exc(0,1,1) == 1) then ! Mono alpha + mono-beta
|
||||
if ( (exc(1,1,1) == exc(1,2,2)).and.(exc(1,1,2) == exc(1,2,1)) ) then
|
||||
phase = -phase_spsm
|
||||
s2 = -phase_spsm
|
||||
endif
|
||||
endif
|
||||
case(0)
|
||||
|
|
@ -29,7 +29,7 @@ subroutine get_s2(key_i,key_j,phase,Nint)
|
|||
do i=1,Nint
|
||||
nup += popcnt(iand(xor(key_i(i,1),key_i(i,2)),key_i(i,1)))
|
||||
enddo
|
||||
phase = dble(nup)
|
||||
s2 = dble(nup)
|
||||
end select
|
||||
end
|
||||
|
||||
|
|
@ -72,7 +72,7 @@ BEGIN_PROVIDER [ double precision, s2_values, (N_states) ]
|
|||
integer :: i
|
||||
double precision :: s2
|
||||
do i = 1, N_states
|
||||
call get_s2_u0(psi_det,psi_coef(1,i),n_det,psi_det_size,s2)
|
||||
call get_s2_u0(psi_det,psi_coef(1,i),n_det,size(psi_coef,1),s2)
|
||||
s2_values(i) = s2
|
||||
enddo
|
||||
|
||||
|
|
@ -89,18 +89,32 @@ subroutine get_s2_u0(psi_keys_tmp,psi_coefs_tmp,n,nmax,s2)
|
|||
integer :: i,j,l
|
||||
double precision :: s2_tmp
|
||||
s2 = 0.d0
|
||||
!print*,'IN get_s2_u0'
|
||||
!print*,'n,nmax = ',n,nmax
|
||||
double precision :: accu
|
||||
accu = 0.d0
|
||||
do i = 1,n
|
||||
accu += psi_coefs_tmp(i) * psi_coefs_tmp(i)
|
||||
! print*,'psi_coef = ',psi_coefs_tmp(i)
|
||||
enddo
|
||||
!print*,'accu = ',accu
|
||||
!print*,''
|
||||
!$OMP PARALLEL DO DEFAULT(NONE) &
|
||||
!$OMP PRIVATE(i,j,s2_tmp) SHARED(n,psi_coefs_tmp,psi_keys_tmp,N_int) &
|
||||
!$OMP REDUCTION(+:s2) SCHEDULE(dynamic)
|
||||
!$OMP PRIVATE(i,j,s2_tmp) SHARED(n,psi_coefs_tmp,psi_keys_tmp,N_int) REDUCTION(+:s2) SCHEDULE(dynamic)
|
||||
do i=1,n
|
||||
call get_s2(psi_keys_tmp(1,1,i),psi_keys_tmp(1,1,i),s2_tmp,N_int)
|
||||
s2 += psi_coefs_tmp(i)*psi_coefs_tmp(i)*s2_tmp
|
||||
do j=i+1,n
|
||||
call get_s2(psi_keys_tmp(1,1,i),psi_keys_tmp(1,1,j),s2_tmp,N_int)
|
||||
s2 += (psi_coefs_tmp(i)+psi_coefs_tmp(i))*psi_coefs_tmp(j)*s2_tmp
|
||||
! s2 = s2 + 2.d0 * psi_coefs_tmp(i)*psi_coefs_tmp(j)*s2_tmp
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
do i=1,n
|
||||
call get_s2(psi_keys_tmp(1,1,i),psi_keys_tmp(1,1,i),s2_tmp,N_int)
|
||||
s2 += psi_coefs_tmp(i)*psi_coefs_tmp(i)*s2_tmp
|
||||
enddo
|
||||
s2 += S_z2_Sz
|
||||
!print*,'s2 = ',s2
|
||||
!print*,''
|
||||
end
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue