mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-22 20:35:19 +01:00
connected_to_ref
This commit is contained in:
Yann Garniron
parent
0232df92af
commit
cad30f56f9
@ -27,7 +27,7 @@ python:
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script:
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- ./configure --production ./config/gfortran.cfg
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- source ./quantum_package.rc
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- qp_install_module.py install Full_CI Hartree_Fock
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- qp_install_module.py install Full_CI Hartree_Fock CAS_SD MRCC_CASSD
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- ninja
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- cd ocaml ; make ; cd -
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- cd testing_no_regression ; ./unit_test.py
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@ -118,69 +118,101 @@ Documentation
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Undocumented
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`h_apply_cas_sd <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L414>`_
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`h_apply_cas_sd <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L537>`_
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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_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L1>`_
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`h_apply_cas_sd_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L3>`_
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Undocumented
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`h_apply_cas_sd_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L119>`_
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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_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L269>`_
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`h_apply_cas_sd_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L96>`_
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Undocumented
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`h_apply_cas_sd_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L387>`_
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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_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L2610>`_
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`h_apply_cas_sd_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L3175>`_
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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/plugins/CAS_SD/H_apply.irp.f_shell_22#L2118>`_
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`h_apply_cas_sd_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L2540>`_
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Undocumented
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`h_apply_cas_sd_pt2_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L2678>`_
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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/plugins/CAS_SD/H_apply.irp.f_shell_22#L2427>`_
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`h_apply_cas_sd_pt2_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L2644>`_
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Undocumented
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`h_apply_cas_sd_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L2987>`_
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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/plugins/CAS_SD/H_apply.irp.f_shell_22#L1872>`_
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`h_apply_cas_sd_selected <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L2291>`_
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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_selected_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L1346>`_
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`h_apply_cas_sd_selected_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L1620>`_
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Undocumented
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`h_apply_cas_sd_selected_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L1760>`_
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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_selected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L1675>`_
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`h_apply_cas_sd_selected_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L1725>`_
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Undocumented
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`h_apply_cas_sd_selected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L2089>`_
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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_no_skip <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L1128>`_
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`h_apply_cas_sd_selected_no_skip <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L1399>`_
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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_selected_no_skip_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L602>`_
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`h_apply_cas_sd_selected_no_skip_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L728>`_
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Undocumented
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`h_apply_cas_sd_selected_no_skip_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L868>`_
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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_selected_no_skip_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L931>`_
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`h_apply_cas_sd_selected_no_skip_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L833>`_
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Undocumented
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`h_apply_cas_sd_selected_no_skip_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L1197>`_
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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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@ -27,137 +27,201 @@ Documentation
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Undocumented
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`h_apply_fci <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L527>`_
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`h_apply_fci <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L674>`_
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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`h_apply_fci_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1>`_
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`h_apply_fci_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L3>`_
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Undocumented
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`h_apply_fci_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L143>`_
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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_fci_mono <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L2744>`_
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`h_apply_fci_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L108>`_
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Undocumented
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`h_apply_fci_mono <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L3333>`_
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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`h_apply_fci_mono_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L2216>`_
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`h_apply_fci_mono_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L2660>`_
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Undocumented
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`h_apply_fci_mono_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L2800>`_
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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_fci_mono_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L2545>`_
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`h_apply_fci_mono_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L2765>`_
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Undocumented
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`h_apply_fci_mono_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L3129>`_
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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_fci_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L330>`_
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`h_apply_fci_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L472>`_
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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_fci_no_skip <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1998>`_
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`h_apply_fci_no_skip <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L2439>`_
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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`h_apply_fci_no_skip_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1472>`_
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`h_apply_fci_no_skip_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1768>`_
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Undocumented
|
||||
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`h_apply_fci_no_skip_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1908>`_
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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_fci_no_skip_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1801>`_
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`h_apply_fci_no_skip_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1873>`_
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Undocumented
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`h_apply_fci_no_skip_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L2237>`_
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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_fci_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1265>`_
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`h_apply_fci_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1558>`_
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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`h_apply_fci_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L773>`_
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`h_apply_fci_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L923>`_
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Undocumented
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||||
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`h_apply_fci_pt2_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1061>`_
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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_fci_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1082>`_
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`h_apply_fci_pt2_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1027>`_
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Undocumented
|
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`h_apply_fci_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1370>`_
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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_pt2_mono_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L4258>`_
|
||||
`h_apply_pt2_mono_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L5141>`_
|
||||
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.
|
||||
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||||
|
||||
`h_apply_pt2_mono_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L3764>`_
|
||||
`h_apply_pt2_mono_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L4504>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_apply_pt2_mono_delta_rho_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L4642>`_
|
||||
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/plugins/Full_CI/H_apply.irp.f_shell_43#L4073>`_
|
||||
`h_apply_pt2_mono_delta_rho_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L4608>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_apply_pt2_mono_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L4951>`_
|
||||
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/plugins/Full_CI/H_apply.irp.f_shell_43#L5729>`_
|
||||
`h_apply_pt2_mono_di_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L6906>`_
|
||||
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/plugins/Full_CI/H_apply.irp.f_shell_43#L5237>`_
|
||||
`h_apply_pt2_mono_di_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L6271>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_apply_pt2_mono_di_delta_rho_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L6409>`_
|
||||
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/plugins/Full_CI/H_apply.irp.f_shell_43#L5546>`_
|
||||
`h_apply_pt2_mono_di_delta_rho_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L6375>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_apply_pt2_mono_di_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L6718>`_
|
||||
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/plugins/Full_CI/H_apply.irp.f_shell_43#L3518>`_
|
||||
`h_apply_select_mono_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L4255>`_
|
||||
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/plugins/Full_CI/H_apply.irp.f_shell_43#L2990>`_
|
||||
`h_apply_select_mono_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L3582>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_apply_select_mono_delta_rho_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L3722>`_
|
||||
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/plugins/Full_CI/H_apply.irp.f_shell_43#L3319>`_
|
||||
`h_apply_select_mono_delta_rho_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L3687>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_apply_select_mono_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L4051>`_
|
||||
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/plugins/Full_CI/H_apply.irp.f_shell_43#L4991>`_
|
||||
`h_apply_select_mono_di_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L6022>`_
|
||||
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/plugins/Full_CI/H_apply.irp.f_shell_43#L4465>`_
|
||||
`h_apply_select_mono_di_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L5351>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_apply_select_mono_di_delta_rho_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L5491>`_
|
||||
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/plugins/Full_CI/H_apply.irp.f_shell_43#L4794>`_
|
||||
`h_apply_select_mono_di_delta_rho_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L5456>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_apply_select_mono_di_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L5820>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
@ -374,7 +374,7 @@ Documentation
|
||||
Find A.C = B
|
||||
|
||||
|
||||
`find_triples_and_quadruples <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L271>`_
|
||||
`find_triples_and_quadruples <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L298>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
@ -400,6 +400,22 @@ Documentation
|
||||
Undocumented
|
||||
|
||||
|
||||
`gen_det_idx <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L288>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`gen_det_shortcut <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L286>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`gen_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L285>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`gen_det_version <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L287>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L95>`_
|
||||
Find C = A^-1
|
||||
|
||||
@ -781,10 +797,6 @@ Documentation
|
||||
Undocumented
|
||||
|
||||
|
||||
`mrcc_dress_simple <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L225>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`mrcc_iterations <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_general.irp.f#L7>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
@ -95,7 +95,20 @@ subroutine mrcc_dress(delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref,i_generator,n
|
||||
integer :: idx_miniList(N_det_non_ref), N_miniList
|
||||
|
||||
|
||||
call find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq,N_tq)
|
||||
|
||||
! N_miniList = 0
|
||||
! do i=i_generator-1,1,-1
|
||||
! k = popcnt(key_mask(1,1)) + popcnt(key_mask(1,2)) - popcnt(iand(key_mask(1,1), psi_det_generators(1,1,i))) - popcnt(iand(key_mask(1,2), psi_det_generators(1,2,i)))
|
||||
! if(k == 0) then
|
||||
! return
|
||||
! end if
|
||||
! if(k <= 2) then
|
||||
! N_minilist += 1
|
||||
! miniList(:,:,N_minilist) = psi_det_generators(:,:,i)
|
||||
! end if
|
||||
! end do
|
||||
|
||||
call find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq,N_tq,miniList,N_minilist)
|
||||
|
||||
allocate (dIa_hla(N_states,Ndet_non_ref))
|
||||
|
||||
@ -222,53 +235,67 @@ end
|
||||
|
||||
|
||||
|
||||
subroutine mrcc_dress_simple(delta_ij_non_ref_,Ndet_non_ref,i_generator,n_selected,det_buffer,Nint,iproc)
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
||||
integer, intent(in) :: i_generator,n_selected, Nint, iproc
|
||||
integer, intent(in) :: Ndet_non_ref
|
||||
double precision, intent(inout) :: delta_ij_non_ref_(Ndet_non_ref,Ndet_non_ref,*)
|
||||
|
||||
integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected)
|
||||
integer :: i,j,k,m
|
||||
integer :: new_size
|
||||
integer :: degree(psi_det_size)
|
||||
integer :: idx(0:psi_det_size)
|
||||
logical :: good
|
||||
|
||||
integer(bit_kind) :: tq(Nint,2,n_selected)
|
||||
integer :: N_tq, c_ref
|
||||
integer :: connected_to_ref
|
||||
|
||||
call find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq,N_tq)
|
||||
|
||||
! Compute <k|H|a><a|H|j> / (E0 - Haa)
|
||||
double precision :: hka, haa
|
||||
double precision :: haj
|
||||
double precision :: f(N_states)
|
||||
|
||||
do i=1,N_tq
|
||||
call get_excitation_degree_vector(psi_non_ref,tq(1,1,i),degree,Nint,Ndet_non_ref,idx)
|
||||
call i_h_j(tq(1,1,i),tq(1,1,i),Nint,haa)
|
||||
do m=1,N_states
|
||||
f(m) = 1.d0/(ci_electronic_energy(m)-haa)
|
||||
enddo
|
||||
do k=1,idx(0)
|
||||
call i_h_j(tq(1,1,i),psi_non_ref(1,1,idx(k)),Nint,hka)
|
||||
do j=k,idx(0)
|
||||
call i_h_j(tq(1,1,i),psi_non_ref(1,1,idx(j)),Nint,haj)
|
||||
do m=1,N_states
|
||||
delta_ij_non_ref_(idx(k), idx(j),m) += haj*hka* f(m)
|
||||
delta_ij_non_ref_(idx(j), idx(k),m) += haj*hka* f(m)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
end
|
||||
! subroutine mrcc_dress_simple(delta_ij_non_ref_,Ndet_non_ref,i_generator,n_selected,det_buffer,Nint,iproc)
|
||||
! use bitmasks
|
||||
! implicit none
|
||||
!
|
||||
! integer, intent(in) :: i_generator,n_selected, Nint, iproc
|
||||
! integer, intent(in) :: Ndet_non_ref
|
||||
! double precision, intent(inout) :: delta_ij_non_ref_(Ndet_non_ref,Ndet_non_ref,*)
|
||||
!
|
||||
! integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected)
|
||||
! integer :: i,j,k,m
|
||||
! integer :: new_size
|
||||
! integer :: degree(psi_det_size)
|
||||
! integer :: idx(0:psi_det_size)
|
||||
! logical :: good
|
||||
!
|
||||
! integer(bit_kind) :: tq(Nint,2,n_selected)
|
||||
! integer :: N_tq, c_ref
|
||||
! integer :: connected_to_ref
|
||||
!
|
||||
!
|
||||
! call find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq,N_tq)
|
||||
!
|
||||
! ! Compute <k|H|a><a|H|j> / (E0 - Haa)
|
||||
! double precision :: hka, haa
|
||||
! double precision :: haj
|
||||
! double precision :: f(N_states)
|
||||
!
|
||||
! do i=1,N_tq
|
||||
! call get_excitation_degree_vector(psi_non_ref,tq(1,1,i),degree,Nint,Ndet_non_ref,idx)
|
||||
! call i_h_j(tq(1,1,i),tq(1,1,i),Nint,haa)
|
||||
! do m=1,N_states
|
||||
! f(m) = 1.d0/(ci_electronic_energy(m)-haa)
|
||||
! enddo
|
||||
! do k=1,idx(0)
|
||||
! call i_h_j(tq(1,1,i),psi_non_ref(1,1,idx(k)),Nint,hka)
|
||||
! do j=k,idx(0)
|
||||
! call i_h_j(tq(1,1,i),psi_non_ref(1,1,idx(j)),Nint,haj)
|
||||
! do m=1,N_states
|
||||
! delta_ij_non_ref_(idx(k), idx(j),m) += haj*hka* f(m)
|
||||
! delta_ij_non_ref_(idx(j), idx(k),m) += haj*hka* f(m)
|
||||
! enddo
|
||||
! enddo
|
||||
! enddo
|
||||
! enddo
|
||||
! end
|
||||
|
||||
|
||||
subroutine find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq,N_tq)
|
||||
BEGIN_PROVIDER [ integer(bit_kind), gen_det_sorted, (N_int,2,N_det_generators,2) ]
|
||||
&BEGIN_PROVIDER [ integer, gen_det_shortcut, (0:N_det_generators,2) ]
|
||||
&BEGIN_PROVIDER [ integer, gen_det_version, (N_int, N_det_generators,2) ]
|
||||
&BEGIN_PROVIDER [ integer, gen_det_idx, (N_det_generators,2) ]
|
||||
|
||||
gen_det_sorted(:,:,:,1) = psi_det_generators(:,:,:N_det_generators)
|
||||
gen_det_sorted(:,:,:,2) = psi_det_generators(:,:,:N_det_generators)
|
||||
call sort_dets_ab_v(gen_det_sorted(:,:,:,1), gen_det_idx(:,1), gen_det_shortcut(0:,1), gen_det_version(:,:,1), N_det_generators, N_int)
|
||||
call sort_dets_ba_v(gen_det_sorted(:,:,:,2), gen_det_idx(:,2), gen_det_shortcut(0:,2), gen_det_version(:,:,2), N_det_generators, N_int)
|
||||
print *, " *********************** ", gen_det_shortcut(0,:)
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
subroutine find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq,N_tq,miniList,N_miniList)
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
||||
@ -286,12 +313,158 @@ subroutine find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq
|
||||
integer :: c_ref
|
||||
integer :: connected_to_ref
|
||||
|
||||
|
||||
|
||||
integer :: na, nb, nt,mex, lex, sh,ni
|
||||
|
||||
|
||||
integer(bit_kind),intent(in) :: miniList(Nint,2,N_det_generators)
|
||||
integer,intent(in) :: N_miniList
|
||||
|
||||
|
||||
|
||||
|
||||
N_tq = 0
|
||||
do i=1,N_selected
|
||||
! c_ref = 0
|
||||
! do j=1,N_miniList
|
||||
! na = popcnt(xor(miniList(1,1,j), det_buffer(1,1,i)))
|
||||
! nb = popcnt(xor(miniList(1,2,j), det_buffer(1,2,i)))
|
||||
! if(na+nb <= 4) then
|
||||
! c_ref = 1
|
||||
! exit
|
||||
! end if
|
||||
! end do
|
||||
|
||||
|
||||
!
|
||||
! if(Nint /= 1) then
|
||||
! c_ref = 0
|
||||
! na = 0
|
||||
! nb = 0
|
||||
! do ni=1,Nint
|
||||
! na += popcnt(xor(det_buffer(ni,1,i), psi_ref(ni,1,1)))
|
||||
! nb += popcnt(xor(det_buffer(ni,2,i), psi_ref(ni,2,1)))
|
||||
! end do
|
||||
! if(na > nb) then
|
||||
! mex = 1
|
||||
! lex = 2
|
||||
! else
|
||||
! mex = 2
|
||||
! lex = 1
|
||||
! end if
|
||||
!
|
||||
!
|
||||
! sh_loop : do sh=1,gen_det_shortcut(0,lex)
|
||||
! do ni=1,Nint
|
||||
! if(det_buffer(ni,lex,i) /= gen_det_sorted(ni,lex,gen_det_shortcut(sh, lex),lex)) then
|
||||
! cycle sh_loop
|
||||
! end if
|
||||
! end do
|
||||
! do j=gen_det_shortcut(sh,lex),gen_det_shortcut(sh+1,lex)-1
|
||||
! if(gen_det_idx(j,lex) >= i_generator) then
|
||||
! cycle
|
||||
! end if
|
||||
! nt = 0
|
||||
! do ni=1,nint
|
||||
! nt += popcnt(xor(det_buffer(ni,mex,i), gen_det_sorted(ni,mex,j,lex)))
|
||||
! end do
|
||||
! if(nt <= 4) then
|
||||
! ! if(gen_det_idx(j,lex) < i_generator) then
|
||||
! c_ref = 1!gen_det_idx(j,lex)
|
||||
! exit sh_loop
|
||||
! ! end if
|
||||
! end if
|
||||
! end do
|
||||
! exit sh_loop
|
||||
! end do sh_loop
|
||||
!
|
||||
! if(c_ref == 0) then
|
||||
! sh_loop2 : do sh = 1,gen_det_shortcut(0,mex)
|
||||
! na = 0
|
||||
! do ni=1,Nint
|
||||
! na += popcnt(xor(det_buffer(ni,mex,i), gen_det_sorted(ni,mex,gen_det_shortcut(sh, mex),mex)))
|
||||
! end do
|
||||
! if(na > 2) then
|
||||
! cycle
|
||||
! end if
|
||||
|
||||
! do j=gen_det_shortcut(sh, mex), gen_det_shortcut(sh+1,mex)-1
|
||||
! if(gen_det_idx(j,mex) >= i_generator) then
|
||||
! cycle
|
||||
! end if
|
||||
! nt = na
|
||||
! do ni=1,Nint
|
||||
! nt += popcnt(xor(det_buffer(ni,lex,i), gen_det_sorted(ni,lex,j,mex)))
|
||||
! end do
|
||||
! if(nt <= 4) then
|
||||
! ! if(gen_det_idx(j,mex) < i_generator) then
|
||||
! c_ref = 2!gen_det_idx(j,mex)
|
||||
! exit sh_loop2
|
||||
! ! end if
|
||||
! end if
|
||||
! end do
|
||||
! end do sh_loop2
|
||||
! end if
|
||||
! else
|
||||
! c_ref = 0
|
||||
! na = popcnt(xor(det_buffer(1,1,i), psi_ref(1,1,1)))
|
||||
! nb = popcnt(xor(det_buffer(1,2,i), psi_ref(1,2,1)))
|
||||
! if(na > nb) then
|
||||
! mex = 1
|
||||
! lex = 2
|
||||
! else
|
||||
! mex = 2
|
||||
! lex = 1
|
||||
! end if
|
||||
!
|
||||
!
|
||||
! sh_loop3 : do sh=1,gen_det_shortcut(0,lex)
|
||||
! if(det_buffer(1,lex,i) /= gen_det_version(1,sh,lex)) then!gen_det_sorted(1,lex,gen_det_shortcut(sh, lex),lex)) then
|
||||
! cycle sh_loop3
|
||||
! end if
|
||||
! do j=gen_det_shortcut(sh,lex),gen_det_shortcut(sh+1,lex)-1
|
||||
! if(gen_det_idx(j,lex) >= i_generator) then
|
||||
! cycle
|
||||
! end if
|
||||
! nt = popcnt(xor(det_buffer(1,mex,i), gen_det_sorted(1,mex,j,lex)))
|
||||
! if(nt <= 4) then
|
||||
! ! if(gen_det_idx(j,lex) < i_generator) then
|
||||
! c_ref = 1!gen_det_idx(j,lex)
|
||||
! exit sh_loop3
|
||||
! ! end if
|
||||
! end if
|
||||
! end do
|
||||
! exit sh_loop3
|
||||
! end do sh_loop3
|
||||
!
|
||||
! if(c_ref == 0) then
|
||||
! sh_loop4 : do sh = 1,gen_det_shortcut(0,mex)
|
||||
! na = popcnt(xor(det_buffer(1,mex,i),gen_det_version(1,sh,mex)))! gen_det_sorted(1,mex,gen_det_shortcut(sh, mex),mex)))
|
||||
! if(na > 2) then
|
||||
! cycle sh_loop4
|
||||
! end if
|
||||
! do j=gen_det_shortcut(sh, mex), gen_det_shortcut(sh+1,mex)-1
|
||||
! if(gen_det_idx(j,mex) >= i_generator) then
|
||||
! cycle
|
||||
! end if
|
||||
! nt = na
|
||||
! nt += popcnt(xor(det_buffer(1,lex,i), gen_det_sorted(1,lex,j,mex)))
|
||||
! if(nt <= 4) then
|
||||
! ! if(gen_det_idx(j,mex) < i_generator) then
|
||||
! c_ref = 2!gen_det_idx(j,mex)
|
||||
! exit sh_loop4
|
||||
! ! end if
|
||||
! end if
|
||||
! end do
|
||||
! end do sh_loop4
|
||||
! end if
|
||||
! end if
|
||||
|
||||
|
||||
c_ref = connected_to_ref(det_buffer(1,1,i),psi_det_generators,Nint, &
|
||||
i_generator,N_det_generators)
|
||||
|
||||
|
||||
if (c_ref /= 0) then
|
||||
cycle
|
||||
endif
|
||||
|
||||
@ -107,22 +107,22 @@ Documentation
|
||||
Undocumented
|
||||
|
||||
|
||||
`perturb_buffer_by_mono_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L161>`_
|
||||
`perturb_buffer_by_mono_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L896>`_
|
||||
Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_by_mono_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L266>`_
|
||||
`perturb_buffer_by_mono_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L476>`_
|
||||
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/plugins/Perturbation/perturbation.irp.f_shell_13#L371>`_
|
||||
`perturb_buffer_by_mono_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L266>`_
|
||||
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/plugins/Perturbation/perturbation.irp.f_shell_13#L476>`_
|
||||
`perturb_buffer_by_mono_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L371>`_
|
||||
Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
@ -142,7 +142,7 @@ Documentation
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_by_mono_h_core <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L896>`_
|
||||
`perturb_buffer_by_mono_h_core <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L161>`_
|
||||
Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
@ -152,22 +152,22 @@ Documentation
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L110>`_
|
||||
`perturb_buffer_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L845>`_
|
||||
Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L215>`_
|
||||
`perturb_buffer_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L425>`_
|
||||
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/plugins/Perturbation/perturbation.irp.f_shell_13#L320>`_
|
||||
`perturb_buffer_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L215>`_
|
||||
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/plugins/Perturbation/perturbation.irp.f_shell_13#L425>`_
|
||||
`perturb_buffer_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L320>`_
|
||||
Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
@ -187,7 +187,7 @@ Documentation
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_h_core <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L845>`_
|
||||
`perturb_buffer_h_core <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L110>`_
|
||||
Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
@ -31,30 +31,30 @@ subroutine $subroutine_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl
|
||||
end do
|
||||
end do
|
||||
|
||||
! GEL D'ELECTRONS
|
||||
! nt = 0
|
||||
! ! GEL D'ELECTRONS
|
||||
! ! nt = 0
|
||||
! do i=1,i_generator-1
|
||||
! if(key_in(1,1) == key_prev(1,1,i)) then
|
||||
! tmp = xor(key_in(1,2), key_prev(1,2,i))
|
||||
! if(popcnt(tmp) == 2) then
|
||||
! ns = 1+trailz(iand(tmp, key_in(1,2)))
|
||||
! if(status(ns, 2) /= 0) then
|
||||
! nt += 1
|
||||
! end if
|
||||
! ! if(status(ns, 2) /= 0) then
|
||||
! ! nt += 1
|
||||
! ! end if
|
||||
! status(ns, 2) = 0
|
||||
! end if
|
||||
! else if(key_in(1,2) == key_prev(1,2,i)) then
|
||||
! tmp = xor(key_in(1,1), key_prev(1,1,i))
|
||||
! if(popcnt(tmp) == 2) then
|
||||
! ns = 1+trailz(iand(tmp, key_in(1,1)))
|
||||
! if(status(ns, 1) /= 0) then
|
||||
! nt += 1
|
||||
! end if
|
||||
! ! if(status(ns, 1) /= 0) then
|
||||
! ! nt += 1
|
||||
! ! end if
|
||||
! status(ns, 1) = 0
|
||||
! end if
|
||||
! end if
|
||||
! end do
|
||||
! print *, "nt", nt, i_generator
|
||||
! ! print *, "nt", nt, i_generator
|
||||
|
||||
|
||||
do sp=1,2
|
||||
|
||||
@ -157,11 +157,11 @@ Documentation
|
||||
of alpha and beta determinants
|
||||
|
||||
|
||||
`davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L492>`_
|
||||
`davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L557>`_
|
||||
True if the Davidson algorithm is converged
|
||||
|
||||
|
||||
`davidson_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L482>`_
|
||||
`davidson_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L547>`_
|
||||
Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
|
||||
|
||||
|
||||
@ -184,7 +184,7 @@ Documentation
|
||||
Initial guess vectors are not necessarily orthonormal
|
||||
|
||||
|
||||
`davidson_diag_hjj <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L168>`_
|
||||
`davidson_diag_hjj <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L233>`_
|
||||
Davidson diagonalization with specific diagonal elements of the H matrix
|
||||
.br
|
||||
H_jj : specific diagonal H matrix elements to diagonalize de Davidson
|
||||
@ -213,7 +213,7 @@ Documentation
|
||||
Max number of Davidson sizes
|
||||
|
||||
|
||||
`davidson_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L483>`_
|
||||
`davidson_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L548>`_
|
||||
Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
|
||||
|
||||
|
||||
@ -229,7 +229,7 @@ Documentation
|
||||
det_coef
|
||||
|
||||
|
||||
`det_connections <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1379>`_
|
||||
`det_connections <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1380>`_
|
||||
Build connection proxy between determinants
|
||||
|
||||
|
||||
@ -457,7 +457,7 @@ Documentation
|
||||
H_jj : array of <j|H|j>
|
||||
|
||||
|
||||
`h_u_0_org <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1302>`_
|
||||
`h_u_0_org <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1303>`_
|
||||
Computes v_0 = H|u_0>
|
||||
.br
|
||||
n : number of determinants
|
||||
@ -556,7 +556,7 @@ 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#L1371>`_
|
||||
`n_con_int <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1372>`_
|
||||
Number of integers to represent the connections between determinants
|
||||
|
||||
|
||||
@ -921,7 +921,15 @@ Documentation
|
||||
for a given couple of hole/particle excitations i.
|
||||
|
||||
|
||||
`sort_dets_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L124>`_
|
||||
`sort_dets_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L189>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`sort_dets_ab_v <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L143>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`sort_dets_ba_v <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L123>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
|
||||
@ -120,6 +120,71 @@ subroutine tamiser(key, idx, no, n, Nint, N_key)
|
||||
end do
|
||||
end subroutine
|
||||
|
||||
subroutine sort_dets_ba_v(key, idx, shortcut, version, N_key, Nint)
|
||||
use bitmasks
|
||||
implicit none
|
||||
integer(bit_kind),intent(inout) :: key(Nint,2,N_key)
|
||||
integer,intent(out) :: idx(N_key)
|
||||
integer,intent(out) :: shortcut(0:N_key+1)
|
||||
integer(bit_kind),intent(out) :: version(Nint,N_key+1)
|
||||
integer, intent(in) :: Nint, N_key
|
||||
integer(bit_kind) :: tmp(Nint, 2,N_key)
|
||||
|
||||
tmp(:,1,:N_key) = key(:,2,:N_key)
|
||||
tmp(:,2,:N_key) = key(:,1,:N_key)
|
||||
|
||||
call sort_dets_ab_v(tmp, idx, shortcut, version, N_key, Nint)
|
||||
|
||||
key(:,1,:N_key) = tmp(:,2,:N_key)
|
||||
key(:,2,:N_key) = tmp(:,1,:N_key)
|
||||
end subroutine
|
||||
|
||||
|
||||
subroutine sort_dets_ab_v(key, idx, shortcut, version, N_key, Nint)
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
||||
integer(bit_kind),intent(inout) :: key(Nint,2,N_key)
|
||||
integer,intent(out) :: idx(N_key)
|
||||
integer,intent(out) :: shortcut(0:N_key+1)
|
||||
integer(bit_kind),intent(out) :: version(Nint,N_key+1)
|
||||
integer, intent(in) :: Nint, N_key
|
||||
integer(bit_kind) :: tmp(Nint, 2)
|
||||
integer :: tmpidx,i,ni
|
||||
|
||||
do i=1,N_key
|
||||
idx(i) = i
|
||||
end do
|
||||
|
||||
do i=N_key/2,1,-1
|
||||
call tamiser(key, idx, i, N_key, Nint, N_key)
|
||||
end do
|
||||
|
||||
do i=N_key,2,-1
|
||||
tmp(:,:) = key(:,:,i)
|
||||
key(:,:,i) = key(:,:,1)
|
||||
key(:,:,1) = tmp(:,:)
|
||||
tmpidx = idx(i)
|
||||
idx(i) = idx(1)
|
||||
idx(1) = tmpidx
|
||||
call tamiser(key, idx, 1, i-1, Nint, N_key)
|
||||
end do
|
||||
|
||||
shortcut(0) = 1
|
||||
shortcut(1) = 1
|
||||
do i=2,N_key
|
||||
do ni=1,nint
|
||||
if(key(ni,1,i) /= key(ni,1,i-1)) then
|
||||
shortcut(0) = shortcut(0) + 1
|
||||
shortcut(shortcut(0)) = i
|
||||
version(:,shortcut(0)) = key(:,1,i)
|
||||
exit
|
||||
end if
|
||||
end do
|
||||
end do
|
||||
shortcut(shortcut(0)+1) = N_key+1
|
||||
end subroutine
|
||||
|
||||
|
||||
subroutine sort_dets_ab(key, idx, shortcut, N_key, Nint)
|
||||
use bitmasks
|
||||
|
||||
@ -1251,9 +1251,10 @@ subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,shortcut,sort_idx,Nint)
|
||||
allocate(idx(0:n), vt(n))
|
||||
Vt = 0.d0
|
||||
v_0 = 0.d0
|
||||
|
||||
!$OMP DO SCHEDULE(dynamic)
|
||||
|
||||
|
||||
|
||||
do sh=1,shortcut(0)
|
||||
warp(1,0) = 0
|
||||
do ii=1,sh!shortcut(0)
|
||||
|
||||
@ -203,83 +203,95 @@ Documentation
|
||||
Output file for Bitmask
|
||||
|
||||
|
||||
`output_cas_sd <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L41>`_
|
||||
Output file for CAS_SD
|
||||
|
||||
|
||||
`output_cpu_time_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L2>`_
|
||||
Initial CPU and wall times when printing in the output files
|
||||
|
||||
|
||||
`output_determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L41>`_
|
||||
`output_determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L61>`_
|
||||
Output file for Determinants
|
||||
|
||||
|
||||
`output_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L61>`_
|
||||
`output_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L81>`_
|
||||
Output file for Electrons
|
||||
|
||||
|
||||
`output_ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L81>`_
|
||||
`output_ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L101>`_
|
||||
Output file for Ezfio_files
|
||||
|
||||
|
||||
`output_generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L101>`_
|
||||
`output_full_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L121>`_
|
||||
Output file for Full_CI
|
||||
|
||||
|
||||
`output_generators_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L141>`_
|
||||
Output file for Generators_CAS
|
||||
|
||||
|
||||
`output_generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L161>`_
|
||||
Output file for Generators_full
|
||||
|
||||
|
||||
`output_hartree_fock <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L121>`_
|
||||
`output_hartree_fock <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L181>`_
|
||||
Output file for Hartree_Fock
|
||||
|
||||
|
||||
`output_integrals_bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L141>`_
|
||||
`output_integrals_bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L201>`_
|
||||
Output file for Integrals_Bielec
|
||||
|
||||
|
||||
`output_integrals_monoelec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L161>`_
|
||||
`output_integrals_monoelec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L221>`_
|
||||
Output file for Integrals_Monoelec
|
||||
|
||||
|
||||
`output_mo_basis <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L181>`_
|
||||
`output_mo_basis <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L241>`_
|
||||
Output file for MO_Basis
|
||||
|
||||
|
||||
`output_moguess <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L201>`_
|
||||
`output_moguess <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L261>`_
|
||||
Output file for MOGuess
|
||||
|
||||
|
||||
`output_mrcc_cassd <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L221>`_
|
||||
`output_mrcc_cassd <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L281>`_
|
||||
Output file for MRCC_CASSD
|
||||
|
||||
|
||||
`output_mrcc_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L241>`_
|
||||
`output_mrcc_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L301>`_
|
||||
Output file for MRCC_Utils
|
||||
|
||||
|
||||
`output_nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L261>`_
|
||||
`output_nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L321>`_
|
||||
Output file for Nuclei
|
||||
|
||||
|
||||
`output_perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L281>`_
|
||||
`output_perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L341>`_
|
||||
Output file for Perturbation
|
||||
|
||||
|
||||
`output_properties <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L301>`_
|
||||
`output_properties <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L361>`_
|
||||
Output file for Properties
|
||||
|
||||
|
||||
`output_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L321>`_
|
||||
`output_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L381>`_
|
||||
Output file for Pseudo
|
||||
|
||||
|
||||
`output_psiref_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L341>`_
|
||||
`output_psiref_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L401>`_
|
||||
Output file for Psiref_CAS
|
||||
|
||||
|
||||
`output_psiref_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L361>`_
|
||||
`output_psiref_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L421>`_
|
||||
Output file for Psiref_Utils
|
||||
|
||||
|
||||
`output_selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L381>`_
|
||||
`output_selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L441>`_
|
||||
Output file for Selectors_full
|
||||
|
||||
|
||||
`output_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L401>`_
|
||||
`output_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L461>`_
|
||||
Output file for Utils
|
||||
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user