mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-22 05:02:15 +02:00
Merge pull request #109 from garniron/master
no more connected_to_ref in mrcc_dress + some cleaning
This commit is contained in:
Anthony Scemama
commit
19a61a4aa4
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@ -27,7 +27,7 @@ python:
|
|||
script:
|
||||
- ./configure --production ./config/gfortran.cfg
|
||||
- source ./quantum_package.rc
|
||||
- qp_install_module.py install Full_CI Hartree_Fock
|
||||
- qp_install_module.py install Full_CI Hartree_Fock CAS_SD MRCC_CASSD
|
||||
- ninja
|
||||
- cd ocaml ; make ; cd -
|
||||
- cd testing_no_regression ; ./unit_test.py
|
||||
|
|
|
|||
|
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@ -118,69 +118,101 @@ Documentation
|
|||
Undocumented
|
||||
|
||||
|
||||
`h_apply_cas_sd <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L414>`_
|
||||
`h_apply_cas_sd <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L537>`_
|
||||
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_cas_sd_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L1>`_
|
||||
`h_apply_cas_sd_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L3>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_apply_cas_sd_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L119>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cas_sd_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L269>`_
|
||||
`h_apply_cas_sd_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L96>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_apply_cas_sd_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L387>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cas_sd_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L2610>`_
|
||||
`h_apply_cas_sd_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L3175>`_
|
||||
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_cas_sd_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L2118>`_
|
||||
`h_apply_cas_sd_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L2540>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_apply_cas_sd_pt2_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L2678>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cas_sd_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L2427>`_
|
||||
`h_apply_cas_sd_pt2_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L2644>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_apply_cas_sd_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L2987>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cas_sd_selected <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L1872>`_
|
||||
`h_apply_cas_sd_selected <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L2291>`_
|
||||
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_cas_sd_selected_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L1346>`_
|
||||
`h_apply_cas_sd_selected_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L1620>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_apply_cas_sd_selected_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L1760>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_cas_sd_selected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L1675>`_
|
||||
`h_apply_cas_sd_selected_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L1725>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_apply_cas_sd_selected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L2089>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`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>`_
|
||||
`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>`_
|
||||
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_cas_sd_selected_no_skip_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L602>`_
|
||||
`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>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`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>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`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>`_
|
||||
`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>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`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>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
|
|
|||
|
|
@ -27,137 +27,201 @@ Documentation
|
|||
Undocumented
|
||||
|
||||
|
||||
`h_apply_fci <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L527>`_
|
||||
`h_apply_fci <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L674>`_
|
||||
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_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1>`_
|
||||
`h_apply_fci_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L3>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_apply_fci_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L143>`_
|
||||
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 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L2744>`_
|
||||
`h_apply_fci_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L108>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_apply_fci_mono <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L3333>`_
|
||||
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/plugins/Full_CI/H_apply.irp.f_shell_43#L2216>`_
|
||||
`h_apply_fci_mono_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L2660>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_apply_fci_mono_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L2800>`_
|
||||
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/plugins/Full_CI/H_apply.irp.f_shell_43#L2545>`_
|
||||
`h_apply_fci_mono_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L2765>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_apply_fci_mono_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L3129>`_
|
||||
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/plugins/Full_CI/H_apply.irp.f_shell_43#L330>`_
|
||||
`h_apply_fci_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L472>`_
|
||||
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/plugins/Full_CI/H_apply.irp.f_shell_43#L1998>`_
|
||||
`h_apply_fci_no_skip <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L2439>`_
|
||||
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/plugins/Full_CI/H_apply.irp.f_shell_43#L1472>`_
|
||||
`h_apply_fci_no_skip_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1768>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_apply_fci_no_skip_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1908>`_
|
||||
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/plugins/Full_CI/H_apply.irp.f_shell_43#L1801>`_
|
||||
`h_apply_fci_no_skip_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1873>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_apply_fci_no_skip_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L2237>`_
|
||||
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/plugins/Full_CI/H_apply.irp.f_shell_43#L1265>`_
|
||||
`h_apply_fci_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1558>`_
|
||||
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/plugins/Full_CI/H_apply.irp.f_shell_43#L773>`_
|
||||
`h_apply_fci_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L923>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_apply_fci_pt2_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1061>`_
|
||||
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/plugins/Full_CI/H_apply.irp.f_shell_43#L1082>`_
|
||||
`h_apply_fci_pt2_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1027>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_apply_fci_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1370>`_
|
||||
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/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.
|
||||
|
||||
|
||||
`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.
|
||||
|
|
|
|||
|
|
@ -1,171 +1,3 @@
|
|||
===========
|
||||
MRCC Module
|
||||
===========
|
||||
|
||||
Needed Modules
|
||||
==============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
|
||||
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
|
||||
* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full>`_
|
||||
* `Psiref_Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils>`_
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
`ci_eigenvectors_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_utils.irp.f#L166>`_
|
||||
Eigenvectors/values of the CI matrix
|
||||
|
||||
|
||||
`ci_eigenvectors_s2_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_utils.irp.f#L167>`_
|
||||
Eigenvectors/values of the CI matrix
|
||||
|
||||
|
||||
`ci_electronic_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_utils.irp.f#L165>`_
|
||||
Eigenvectors/values of the CI matrix
|
||||
|
||||
|
||||
`ci_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_utils.irp.f#L232>`_
|
||||
N_states lowest eigenvalues of the dressed CI matrix
|
||||
|
||||
|
||||
`davidson_diag_hjj_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/davidson.irp.f#L56>`_
|
||||
Davidson diagonalization with specific diagonal elements of the H matrix
|
||||
.br
|
||||
H_jj : specific diagonal H matrix elements to diagonalize de Davidson
|
||||
.br
|
||||
dets_in : bitmasks corresponding to determinants
|
||||
.br
|
||||
u_in : guess coefficients on the various states. Overwritten
|
||||
on exit
|
||||
.br
|
||||
dim_in : leftmost dimension of u_in
|
||||
.br
|
||||
sze : Number of determinants
|
||||
.br
|
||||
N_st : Number of eigenstates
|
||||
.br
|
||||
iunit : Unit for the I/O
|
||||
.br
|
||||
Initial guess vectors are not necessarily orthonormal
|
||||
|
||||
|
||||
`davidson_diag_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/davidson.irp.f#L1>`_
|
||||
Davidson diagonalization.
|
||||
.br
|
||||
dets_in : bitmasks corresponding to determinants
|
||||
.br
|
||||
u_in : guess coefficients on the various states. Overwritten
|
||||
on exit
|
||||
.br
|
||||
dim_in : leftmost dimension of u_in
|
||||
.br
|
||||
sze : Number of determinants
|
||||
.br
|
||||
N_st : Number of eigenstates
|
||||
.br
|
||||
iunit : Unit number for the I/O
|
||||
.br
|
||||
Initial guess vectors are not necessarily orthonormal
|
||||
|
||||
|
||||
`delta_ii <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_utils.irp.f#L104>`_
|
||||
Dressing matrix in N_det basis
|
||||
|
||||
|
||||
`delta_ij <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_utils.irp.f#L103>`_
|
||||
Dressing matrix in N_det basis
|
||||
|
||||
|
||||
`diagonalize_ci_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_utils.irp.f#L247>`_
|
||||
Replace the coefficients of the CI states by the coefficients of the
|
||||
eigenstates of the CI matrix
|
||||
|
||||
|
||||
`find_triples_and_quadruples <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_dress.irp.f#L206>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_apply_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/H_apply.irp.f_shell_27#L422>`_
|
||||
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_mrcc_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/H_apply.irp.f_shell_27#L1>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_mrcc_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/H_apply.irp.f_shell_27#L273>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_matrix_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_utils.irp.f#L140>`_
|
||||
Dressed H with Delta_ij
|
||||
|
||||
|
||||
`h_u_0_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/davidson.irp.f#L360>`_
|
||||
Computes v_0 = H|u_0>
|
||||
.br
|
||||
n : number of determinants
|
||||
.br
|
||||
H_jj : array of <j|H|j>
|
||||
|
||||
|
||||
`lambda_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_utils.irp.f#L5>`_
|
||||
cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
|
||||
|
||||
|
||||
`lambda_mrcc_tmp <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_utils.irp.f#L81>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`lambda_pert <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_utils.irp.f#L6>`_
|
||||
cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
|
||||
|
||||
|
||||
`mrcc_dress <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_dress.irp.f#L15>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`mrcc_dress_simple <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_dress.irp.f#L160>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`mrcc_iterations <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_general.irp.f#L7>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`oscillations <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_utils.irp.f#L86>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`pert_determinants <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_utils.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`psi_ref_lock <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_dress.irp.f#L3>`_
|
||||
Locks on ref determinants to fill delta_ij
|
||||
|
||||
|
||||
`run_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_general.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`set_generators_bitmasks_as_holes_and_particles <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_general.irp.f#L69>`_
|
||||
Undocumented
|
||||
|
||||
Needed Modules
|
||||
==============
|
||||
.. Do not edit this section It was auto-generated
|
||||
|
|
@ -374,7 +206,7 @@ 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#L266>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
|
|
@ -400,6 +232,22 @@ Documentation
|
|||
Undocumented
|
||||
|
||||
|
||||
`gen_det_idx <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L258>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`gen_det_shortcut <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L256>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`gen_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L255>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`gen_det_version <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L257>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L95>`_
|
||||
Find C = A^-1
|
||||
|
||||
|
|
@ -472,7 +320,7 @@ Documentation
|
|||
H_jj : array of <j|H|j>
|
||||
|
||||
|
||||
`h_u_0_mrcc_org <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L475>`_
|
||||
`h_u_0_mrcc_org <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L474>`_
|
||||
Computes v_0 = H|u_0>
|
||||
.br
|
||||
n : number of determinants
|
||||
|
|
@ -781,10 +629,6 @@ 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
|
||||
|
||||
|
|
|
|||
|
|
@ -431,7 +431,6 @@ subroutine H_u_0_mrcc(v_0,u_0,H_jj,n,keys_tmp,shortcut,sort_idx,Nint,istate)
|
|||
do ii=shortcut(sh),shortcut(sh+1)-1
|
||||
idx(0) = ii
|
||||
|
||||
|
||||
!call filter_connected_davidson_mwen(keys_tmp,shortcut,keys_tmp(1,1,ii),Nint,ii-1,idx)
|
||||
call filter_connected_davidson_warp(keys_tmp,warp,keys_tmp(1,1,ii),Nint,ii-1,idx)
|
||||
i = sort_idx(ii)
|
||||
|
|
|
|||
|
|
@ -91,11 +91,44 @@ subroutine mrcc_dress(delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref,i_generator,n
|
|||
integer :: iint, ipos
|
||||
integer :: i_state, k_sd, l_sd, i_I, i_alpha
|
||||
|
||||
integer(bit_kind) :: miniList(Nint, 2, N_det_non_ref), key_mask(Nint, 2)
|
||||
integer :: idx_miniList(N_det_non_ref), N_miniList
|
||||
integer(bit_kind),allocatable :: miniList(:,:,:)
|
||||
integer(bit_kind),intent(in) :: key_mask(Nint, 2)
|
||||
integer,allocatable :: idx_miniList(:)
|
||||
integer :: N_miniList, ni
|
||||
|
||||
|
||||
call find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq,N_tq)
|
||||
|
||||
allocate(miniList(Nint, 2, max(N_det_generators, N_det_non_ref)), idx_miniList(max(N_det_generators, N_det_non_ref)))
|
||||
|
||||
l = 0
|
||||
do ni = 1,Nint
|
||||
l += popcnt(key_mask(ni,1)) + popcnt(key_mask(ni,2))
|
||||
end do
|
||||
|
||||
if(l == 0) then
|
||||
N_miniList = i_generator-1
|
||||
miniList(:,:,:N_miniList) = psi_det_generators(:,:,:N_minilist)
|
||||
else
|
||||
N_miniList = 0
|
||||
do i=i_generator-1,1,-1
|
||||
k = l
|
||||
do ni=1,nint
|
||||
k -= popcnt(iand(key_mask(ni,1), psi_det_generators(ni,1,i))) + popcnt(iand(key_mask(ni,2), psi_det_generators(ni,2,i)))
|
||||
end do
|
||||
|
||||
if(k == 0) then
|
||||
deallocate(miniList, idx_miniList)
|
||||
return
|
||||
end if
|
||||
if(k <= 2) then
|
||||
N_minilist += 1
|
||||
miniList(:,:,N_minilist) = psi_det_generators(:,:,i)
|
||||
end if
|
||||
end do
|
||||
end if
|
||||
|
||||
|
||||
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))
|
||||
|
||||
|
|
@ -214,61 +247,24 @@ subroutine mrcc_dress(delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref,i_generator,n
|
|||
enddo
|
||||
enddo
|
||||
deallocate (dIa_hla)
|
||||
deallocate(miniList, idx_miniList)
|
||||
end
|
||||
|
||||
|
||||
|
||||
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)
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
subroutine find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq,N_tq,miniList,N_miniList)
|
||||
|
||||
|
||||
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)
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
||||
|
|
@ -283,18 +279,31 @@ subroutine find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq
|
|||
|
||||
integer(bit_kind), intent(out) :: tq(Nint,2,n_selected)
|
||||
integer, intent(out) :: N_tq
|
||||
integer :: c_ref
|
||||
integer :: connected_to_ref
|
||||
|
||||
|
||||
|
||||
integer :: nt,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 = connected_to_ref(det_buffer(1,1,i),psi_det_generators,Nint, &
|
||||
i_generator,N_det_generators)
|
||||
|
||||
if (c_ref /= 0) then
|
||||
cycle
|
||||
endif
|
||||
i_loop : do i=1,N_selected
|
||||
do j=1,N_miniList
|
||||
nt = 0
|
||||
do ni=1,Nint
|
||||
nt += popcnt(xor(miniList(ni,1,j), det_buffer(ni,1,i))) + popcnt(xor(miniList(ni,2,j), det_buffer(ni,2,i)))
|
||||
end do
|
||||
if(nt <= 4) then
|
||||
cycle i_loop
|
||||
end if
|
||||
end do
|
||||
! if(connected_to_ref(det_buffer(1,1,i),psi_det_generators,Nint, &
|
||||
! i_generator,N_det_generators) /= 0) then
|
||||
! cycle i_loop
|
||||
! end if
|
||||
|
||||
! Select determinants that are triple or quadruple excitations
|
||||
! from the ref
|
||||
|
|
@ -316,8 +325,7 @@ subroutine find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq
|
|||
enddo
|
||||
endif
|
||||
endif
|
||||
enddo
|
||||
|
||||
enddo i_loop
|
||||
end
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -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
|
||||
|
|
|
|||
|
|
@ -1,42 +1,3 @@
|
|||
===========
|
||||
Dets Module
|
||||
===========
|
||||
|
||||
This module contains the determinants of the CI wave function.
|
||||
|
||||
H is applied on the list of generator determinants. Selected determinants
|
||||
are added into the *H_apply buffer*. Then the new wave function is
|
||||
constructred as the concatenation of the odl wave function and
|
||||
some determinants of the H_apply buffer. Generator determinants are built
|
||||
as a subset of the determinants of the wave function.
|
||||
|
||||
|
||||
Assumptions
|
||||
===========
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
|
||||
|
||||
* The MOs are orthonormal
|
||||
* All the determinants have the same number of electrons
|
||||
* The determinants are orthonormal
|
||||
* The number of generator determinants <= the number of determinants
|
||||
* All the determinants in the H_apply buffer are supposed to be different from the
|
||||
wave function determinants
|
||||
* All the determinants in the H_apply buffer are supposed to be unique
|
||||
|
||||
|
||||
Needed Modules
|
||||
==============
|
||||
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `Integrals_Monoelec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec>`_
|
||||
* `Integrals_Bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec>`_
|
||||
|
||||
Needed Modules
|
||||
==============
|
||||
.. Do not edit this section It was auto-generated
|
||||
|
|
@ -157,11 +118,11 @@ 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#L563>`_
|
||||
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#L553>`_
|
||||
Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
|
||||
|
||||
|
||||
|
|
@ -184,7 +145,7 @@ 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#L239>`_
|
||||
Davidson diagonalization with specific diagonal elements of the H matrix
|
||||
.br
|
||||
H_jj : specific diagonal H matrix elements to diagonalize de Davidson
|
||||
|
|
@ -213,7 +174,7 @@ 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#L554>`_
|
||||
Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
|
||||
|
||||
|
||||
|
|
@ -229,7 +190,7 @@ 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
|
||||
|
||||
|
||||
|
|
@ -317,7 +278,7 @@ Documentation
|
|||
idx(0) is the number of determinants that interact with key1
|
||||
|
||||
|
||||
`filter_connected_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L316>`_
|
||||
`filter_connected_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L257>`_
|
||||
Filters out the determinants that are not connected by H
|
||||
returns the array idx which contains the index of the
|
||||
determinants in the array key1 that interact
|
||||
|
|
@ -327,7 +288,7 @@ Documentation
|
|||
key1 should come from psi_det_sorted_ab.
|
||||
|
||||
|
||||
`filter_connected_davidson_shortcut <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L252>`_
|
||||
`filter_connected_davidson_shortcut <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L193>`_
|
||||
Filters out the determinants that are not connected by H
|
||||
returns the array idx which contains the index of the
|
||||
determinants in the array key1 that interact
|
||||
|
|
@ -337,7 +298,7 @@ Documentation
|
|||
key1 should come from psi_det_sorted_ab.
|
||||
|
||||
|
||||
`filter_connected_davidson_warp <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L161>`_
|
||||
`filter_connected_davidson_warp <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L102>`_
|
||||
Filters out the determinants that are not connected by H
|
||||
returns the array idx which contains the index of the
|
||||
determinants in the array key1 that interact
|
||||
|
|
@ -347,7 +308,7 @@ Documentation
|
|||
key1 should come from psi_det_sorted_ab.
|
||||
|
||||
|
||||
`filter_connected_i_h_psi0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L447>`_
|
||||
`filter_connected_i_h_psi0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L389>`_
|
||||
returns the array idx which contains the index of the
|
||||
.br
|
||||
determinants in the array key1 that interact
|
||||
|
|
@ -357,7 +318,7 @@ Documentation
|
|||
idx(0) is the number of determinants that interact with key1
|
||||
|
||||
|
||||
`filter_connected_i_h_psi0_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L546>`_
|
||||
`filter_connected_i_h_psi0_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L488>`_
|
||||
standard filter_connected_i_H_psi but returns in addition
|
||||
.br
|
||||
the array of the index of the non connected determinants to key1
|
||||
|
|
@ -369,16 +330,6 @@ Documentation
|
|||
to repeat the excitations
|
||||
|
||||
|
||||
`filter_connected_sorted_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L101>`_
|
||||
Filters out the determinants that are not connected by H
|
||||
returns the array idx which contains the index of the
|
||||
determinants in the array key1 that interact
|
||||
via the H operator with key2.
|
||||
idx(0) is the number of determinants that interact with key1
|
||||
.br
|
||||
Determinants are taken from the psi_det_sorted_ab array
|
||||
|
||||
|
||||
`generate_all_alpha_beta_det_products <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L472>`_
|
||||
Create a wave function from all possible alpha x beta determinants
|
||||
|
||||
|
|
@ -457,7 +408,7 @@ 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 +507,7 @@ 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 +872,15 @@ 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#L195>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`sort_dets_ab_v <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L148>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`sort_dets_ba_v <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L124>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -121,6 +121,77 @@ subroutine tamiser(key, idx, no, n, Nint, N_key)
|
|||
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
|
||||
|
||||
c
|
||||
|
||||
subroutine sort_dets_ab(key, idx, shortcut, N_key, Nint)
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
|
|
|||
|
|
@ -98,65 +98,6 @@ subroutine filter_connected(key1,key2,Nint,sze,idx)
|
|||
end
|
||||
|
||||
|
||||
subroutine filter_connected_sorted_ab(key1,key2,next,Nint,sze,idx)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Filters out the determinants that are not connected by H
|
||||
! returns the array idx which contains the index of the
|
||||
! determinants in the array key1 that interact
|
||||
! via the H operator with key2.
|
||||
! idx(0) is the number of determinants that interact with key1
|
||||
!
|
||||
! Determinants are taken from the psi_det_sorted_ab array
|
||||
END_DOC
|
||||
integer, intent(in) :: Nint, sze
|
||||
integer, intent(in) :: next(2,N_det)
|
||||
integer(bit_kind), intent(in) :: key1(Nint,2,sze)
|
||||
integer(bit_kind), intent(in) :: key2(Nint,2)
|
||||
integer, intent(out) :: idx(0:sze)
|
||||
|
||||
integer :: i,j,l
|
||||
integer :: degree_x2
|
||||
integer(bit_kind) :: det3_1(Nint,2), det3_2(Nint,2)
|
||||
|
||||
ASSERT (Nint > 0)
|
||||
ASSERT (sze >= 0)
|
||||
|
||||
l=1
|
||||
|
||||
call filter_3_highest_electrons( key2(1,1), det3_2(1,1), Nint)
|
||||
if (Nint==1) then
|
||||
|
||||
i = 1
|
||||
do while ( i<= sze )
|
||||
call filter_3_highest_electrons( key1(1,1,i), det3_1(1,1), Nint)
|
||||
degree_x2 = popcnt( xor( det3_1(1,1), det3_2(1,1)))
|
||||
if (degree_x2 > 4) then
|
||||
i = next(1,i)
|
||||
cycle
|
||||
else
|
||||
degree_x2 = popcnt( xor( key1(1,1,i), key2(1,1)) )
|
||||
if (degree_x2 <= 4) then
|
||||
degree_x2 += popcnt( xor( key1(1,2,i), key2(1,2)) )
|
||||
if (degree_x2 <= 4) then
|
||||
idx(l) = i
|
||||
l += 1
|
||||
endif
|
||||
endif
|
||||
i += 1
|
||||
endif
|
||||
enddo
|
||||
|
||||
else
|
||||
|
||||
print *, 'Not implemented', irp_here
|
||||
stop 1
|
||||
|
||||
endif
|
||||
idx(0) = l-1
|
||||
end
|
||||
|
||||
|
||||
subroutine filter_connected_davidson_warp(key1,warp,key2,Nint,sze,idx)
|
||||
use bitmasks
|
||||
|
|
@ -337,6 +278,7 @@ subroutine filter_connected_davidson(key1,key2,Nint,sze,idx)
|
|||
|
||||
PROVIDE N_con_int det_connections
|
||||
|
||||
|
||||
ASSERT (Nint > 0)
|
||||
ASSERT (sze >= 0)
|
||||
|
||||
|
|
|
|||
|
|
@ -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