mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-25 05:51:46 +02:00
Fix cleaning module bug
This commit is contained in:
parent
9b100effcd
commit
22c5bea198
@ -34,24 +34,24 @@ Documentation
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Assume N_int is already provided.
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`h_apply_cas_sd_pt2 <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_16#L1892>`_
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`h_apply_cas_sd_pt2 <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_16#L1842>`_
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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`h_apply_cas_sd_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_16#L1383>`_
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`h_apply_cas_sd_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_16#L1358>`_
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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_cas_sd_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_16#L1701>`_
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`h_apply_cas_sd_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_16#L1661>`_
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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_cas_sd_selected <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_16#L1137>`_
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`h_apply_cas_sd_selected <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_16#L1112>`_
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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@ -62,7 +62,7 @@ Documentation
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Assume N_int is already provided.
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`h_apply_cas_sd_selected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_16#L932>`_
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`h_apply_cas_sd_selected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/CAS_SD/H_apply.irp.f_shell_16#L917>`_
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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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@ -14,7 +14,7 @@ Documentation
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Undocumented
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`h_apply_fci <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L544>`_
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`h_apply_fci <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L519>`_
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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@ -25,126 +25,126 @@ Documentation
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Assume N_int is already provided.
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`h_apply_fci_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2812>`_
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`h_apply_fci_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2712>`_
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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`h_apply_fci_mono_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2267>`_
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`h_apply_fci_mono_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2192>`_
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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_fci_mono_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2605>`_
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`h_apply_fci_mono_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2515>`_
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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_fci_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L339>`_
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`h_apply_fci_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L324>`_
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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_fci_no_skip <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2049>`_
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`h_apply_fci_no_skip <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1974>`_
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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`h_apply_fci_no_skip_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1506>`_
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`h_apply_fci_no_skip_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1456>`_
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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_fci_no_skip_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1844>`_
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`h_apply_fci_no_skip_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1779>`_
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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_fci_pt2 <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1299>`_
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`h_apply_fci_pt2 <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1249>`_
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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`h_apply_fci_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L790>`_
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`h_apply_fci_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L765>`_
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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_fci_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1108>`_
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`h_apply_fci_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1068>`_
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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_pt2_mono_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4360>`_
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`h_apply_pt2_mono_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4210>`_
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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`h_apply_pt2_mono_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L3849>`_
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`h_apply_pt2_mono_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L3724>`_
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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_pt2_mono_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4167>`_
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`h_apply_pt2_mono_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4027>`_
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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_pt2_mono_di_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L5865>`_
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`h_apply_pt2_mono_di_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L5665>`_
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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`h_apply_pt2_mono_di_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L5356>`_
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`h_apply_pt2_mono_di_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L5181>`_
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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_pt2_mono_di_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L5674>`_
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`h_apply_pt2_mono_di_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L5484>`_
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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_select_mono_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L3603>`_
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`h_apply_select_mono_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L3478>`_
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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`h_apply_select_mono_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L3058>`_
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`h_apply_select_mono_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2958>`_
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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_select_mono_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L3396>`_
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`h_apply_select_mono_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L3281>`_
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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_select_mono_di_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L5110>`_
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`h_apply_select_mono_di_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4935>`_
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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`h_apply_select_mono_di_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4567>`_
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`h_apply_select_mono_di_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4417>`_
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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_select_mono_di_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4905>`_
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`h_apply_select_mono_di_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4740>`_
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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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@ -20,19 +20,19 @@ Documentation
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.. Do not edit this section. It was auto-generated from the
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.. by the `update_README.py` script.
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`ci_eigenvectors_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L79>`_
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`ci_eigenvectors_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L92>`_
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Eigenvectors/values of the CI matrix
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`ci_eigenvectors_s2_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L80>`_
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`ci_eigenvectors_s2_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L93>`_
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Eigenvectors/values of the CI matrix
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`ci_electronic_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L78>`_
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`ci_electronic_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L91>`_
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Eigenvectors/values of the CI matrix
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`ci_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L145>`_
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`ci_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L158>`_
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N_states lowest eigenvalues of the dressed CI matrix
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@ -76,20 +76,20 @@ Documentation
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Initial guess vectors are not necessarily orthonormal
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`delta_ij <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L43>`_
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`delta_ij <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L56>`_
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Dressing matrix in N_det basis
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`delta_ij_non_cas <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L34>`_
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`delta_ij_non_cas <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L47>`_
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Dressing matrix in SD basis
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`diagonalize_ci_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L160>`_
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`diagonalize_ci_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L173>`_
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Replace the coefficients of the CI states by the coefficients of the
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eigenstates of the CI matrix
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`dressing_type <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L26>`_
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`dressing_type <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L39>`_
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[ Simple | MRCC ]
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@ -131,7 +131,7 @@ Documentation
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Assume N_int is already provided.
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`h_matrix_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L63>`_
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`h_matrix_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L76>`_
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Dressed H with Delta_ij
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@ -147,6 +147,10 @@ Documentation
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cm/<Psi_0|H|D_m>
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`lambda_pert <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc_utils.irp.f#L3>`_
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cm/<Psi_0|H|D_m>
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`mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC/mrcc.irp.f#L1>`_
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Undocumented
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26
plugins/Molden/.gitignore
vendored
26
plugins/Molden/.gitignore
vendored
@ -1,20 +1,18 @@
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#
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# Do not modify this file. Add your ignored files to the gitignore
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# (without the dot at the beginning) file.
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#
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# Automatically created by /home/razoa/quantum_package/scripts/module/module_handler.py
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IRPF90_temp
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IRPF90_man
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irpf90.make
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tags
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Makefile.depend
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irpf90_entities
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build.ninja
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tags
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irpf90.make
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Makefile
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Makefile.depend
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.ninja_log
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.ninja_deps
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AOs
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MOs
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Electrons
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Utils
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Nuclei
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ezfio_interface.irp.f
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Ezfio_files
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print_mo
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MO_Basis
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Utils
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AO_Basis
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Electrons
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Nuclei
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print_mo
|
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@ -85,7 +85,7 @@ Documentation
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Undocumented
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`perturb_buffer_by_mono_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L791>`_
|
||||
`perturb_buffer_by_mono_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L161>`_
|
||||
Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
@ -95,12 +95,12 @@ Documentation
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_by_mono_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L161>`_
|
||||
`perturb_buffer_by_mono_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L686>`_
|
||||
Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_by_mono_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L266>`_
|
||||
`perturb_buffer_by_mono_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L791>`_
|
||||
Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
@ -120,17 +120,17 @@ Documentation
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_by_mono_h_core <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L56>`_
|
||||
`perturb_buffer_by_mono_h_core <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L266>`_
|
||||
Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_by_mono_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L686>`_
|
||||
`perturb_buffer_by_mono_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L56>`_
|
||||
Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L740>`_
|
||||
`perturb_buffer_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L110>`_
|
||||
Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
@ -140,12 +140,12 @@ Documentation
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L110>`_
|
||||
`perturb_buffer_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L635>`_
|
||||
Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L215>`_
|
||||
`perturb_buffer_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L740>`_
|
||||
Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
@ -165,12 +165,12 @@ Documentation
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_h_core <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L5>`_
|
||||
`perturb_buffer_h_core <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L215>`_
|
||||
Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L635>`_
|
||||
`perturb_buffer_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L5>`_
|
||||
Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
@ -737,7 +737,7 @@ def create_build_ninja_module(path_module):
|
||||
|
||||
l_string += ["build dummy_target: update_build_ninja_root", "",
|
||||
"build all: make_all_binaries dummy_target", "",
|
||||
"build local: make_local_binaries dummy_target",
|
||||
"build local: make_local_binaries dummy_target", "",
|
||||
"default local", "", "build clean: make_clean dummy_target",
|
||||
""]
|
||||
|
||||
@ -767,7 +767,7 @@ def create_build_ninja_global(l_module):
|
||||
"build all: make_all_binaries dummy_target",
|
||||
"default all",
|
||||
"",
|
||||
"build clean: make_clean",
|
||||
"build clean: make_clean dummy_target",
|
||||
"", ]
|
||||
|
||||
path_ninja_cur = join(QP_ROOT, "build.ninja")
|
||||
|
@ -219,7 +219,7 @@ if __name__ == '__main__':
|
||||
|
||||
for module in l_module:
|
||||
if not is_module(module):
|
||||
print "{0} is not a volide module. Abort".format(module)
|
||||
print "{0} is not a valide module. Abort".format(module)
|
||||
print "No NEEDED_CHILDREN_MODULES in it"
|
||||
sys.exit(1)
|
||||
|
||||
@ -237,8 +237,7 @@ if __name__ == '__main__':
|
||||
|
||||
l_dir = ['IRPF90_temp', 'IRPF90_man']
|
||||
l_file = ["irpf90_entities", "tags", "irpf90.make",
|
||||
"Makefile", "Makefile.depend",
|
||||
"build.ninja", ".ninja_log", ".ninja_deps",
|
||||
"Makefile", "Makefile.depend", ".ninja_log", ".ninja_deps",
|
||||
"ezfio_interface.irp.f"]
|
||||
|
||||
for module in l_module:
|
||||
|
1
src/Determinants/.gitignore
vendored
1
src/Determinants/.gitignore
vendored
@ -6,7 +6,6 @@ tags
|
||||
irpf90.make
|
||||
Makefile
|
||||
Makefile.depend
|
||||
build.ninja
|
||||
.ninja_log
|
||||
.ninja_deps
|
||||
ezfio_interface.irp.f
|
||||
|
@ -241,7 +241,7 @@ Documentation
|
||||
Computes <i|H|i>
|
||||
|
||||
|
||||
`diagonalize_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L100>`_
|
||||
`diagonalize_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L105>`_
|
||||
Replace the coefficients of the CI states by the coefficients of the
|
||||
eigenstates of the CI matrix
|
||||
|
||||
|
@ -38,95 +38,51 @@ 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_cid <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L61>`_
|
||||
Output file for CID
|
||||
|
||||
|
||||
`output_cid_sc2_selected <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L81>`_
|
||||
Output file for CID_SC2_selected
|
||||
|
||||
|
||||
`output_cid_selected <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L101>`_
|
||||
Output file for CID_selected
|
||||
|
||||
|
||||
`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#L121>`_
|
||||
`output_determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L41>`_
|
||||
Output file for Determinants
|
||||
|
||||
|
||||
`output_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L141>`_
|
||||
`output_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L61>`_
|
||||
Output file for Electrons
|
||||
|
||||
|
||||
`output_ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L161>`_
|
||||
`output_ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L81>`_
|
||||
Output file for Ezfio_files
|
||||
|
||||
|
||||
`output_generators_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L181>`_
|
||||
Output file for Generators_CAS
|
||||
|
||||
|
||||
`output_generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L201>`_
|
||||
Output file for Generators_full
|
||||
|
||||
|
||||
`output_hartree_fock <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L221>`_
|
||||
Output file for Hartree_Fock
|
||||
|
||||
|
||||
`output_integrals_bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L241>`_
|
||||
`output_integrals_bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L101>`_
|
||||
Output file for Integrals_Bielec
|
||||
|
||||
|
||||
`output_integrals_monoelec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L261>`_
|
||||
`output_integrals_monoelec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L121>`_
|
||||
Output file for Integrals_Monoelec
|
||||
|
||||
|
||||
`output_mo_basis <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L281>`_
|
||||
`output_mo_basis <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L141>`_
|
||||
Output file for MO_Basis
|
||||
|
||||
|
||||
`output_moguess <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L301>`_
|
||||
`output_moguess <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L161>`_
|
||||
Output file for MOGuess
|
||||
|
||||
|
||||
`output_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L321>`_
|
||||
Output file for MRCC
|
||||
`output_molden <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L181>`_
|
||||
Output file for Molden
|
||||
|
||||
|
||||
`output_nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L341>`_
|
||||
`output_nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L201>`_
|
||||
Output file for Nuclei
|
||||
|
||||
|
||||
`output_perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L361>`_
|
||||
Output file for Perturbation
|
||||
|
||||
|
||||
`output_properties <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L381>`_
|
||||
Output file for Properties
|
||||
|
||||
|
||||
`output_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L401>`_
|
||||
`output_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L221>`_
|
||||
Output file for Pseudo
|
||||
|
||||
|
||||
`output_selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L421>`_
|
||||
Output file for Selectors_full
|
||||
|
||||
|
||||
`output_singlerefmethod <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L441>`_
|
||||
Output file for SingleRefMethod
|
||||
|
||||
|
||||
`output_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L461>`_
|
||||
`output_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L241>`_
|
||||
Output file for Utils
|
||||
|
||||
|
||||
|
1
src/Integrals_Monoelec/.gitignore
vendored
1
src/Integrals_Monoelec/.gitignore
vendored
@ -6,7 +6,6 @@ tags
|
||||
irpf90.make
|
||||
Makefile
|
||||
Makefile.depend
|
||||
build.ninja
|
||||
.ninja_log
|
||||
.ninja_deps
|
||||
ezfio_interface.irp.f
|
||||
|
1
src/MOGuess/.gitignore
vendored
1
src/MOGuess/.gitignore
vendored
@ -6,7 +6,6 @@ tags
|
||||
irpf90.make
|
||||
Makefile
|
||||
Makefile.depend
|
||||
build.ninja
|
||||
.ninja_log
|
||||
.ninja_deps
|
||||
ezfio_interface.irp.f
|
||||
|
Loading…
Reference in New Issue
Block a user