mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-26 07:02:14 +02:00
tri alpha/beta simple pour filter_connected_davidson
This commit is contained in:
Yann Garniron
parent
4af7cf1104
commit
b6000270ca
3
.gitignore
vendored
3
.gitignore
vendored
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@ -5,4 +5,5 @@ build.ninja
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.ninja_deps
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bin/
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lib/
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config/qp_create_ninja.pickle
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config/qp_create_ninja.pickle
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*/*/README.rst
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@ -118,7 +118,7 @@ Documentation
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Undocumented
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`h_apply_cas_sd <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L531>`_
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`h_apply_cas_sd <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L536>`_
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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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@ -127,92 +127,92 @@ Documentation
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Undocumented
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`h_apply_cas_sd_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L113>`_
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`h_apply_cas_sd_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L118>`_
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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_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L68>`_
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`h_apply_cas_sd_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L96>`_
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Undocumented
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`h_apply_cas_sd_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L381>`_
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`h_apply_cas_sd_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L386>`_
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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_cas_sd_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L3148>`_
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`h_apply_cas_sd_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L3171>`_
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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`h_apply_cas_sd_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L2519>`_
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`h_apply_cas_sd_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L2537>`_
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Undocumented
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`h_apply_cas_sd_pt2_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L2651>`_
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`h_apply_cas_sd_pt2_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L2674>`_
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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_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L2595>`_
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`h_apply_cas_sd_pt2_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L2641>`_
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Undocumented
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`h_apply_cas_sd_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L2960>`_
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`h_apply_cas_sd_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L2983>`_
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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_cas_sd_selected <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L2271>`_
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`h_apply_cas_sd_selected <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L2288>`_
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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`h_apply_cas_sd_selected_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L1606>`_
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`h_apply_cas_sd_selected_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L1618>`_
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Undocumented
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||||
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`h_apply_cas_sd_selected_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L1740>`_
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`h_apply_cas_sd_selected_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L1757>`_
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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_cas_sd_selected_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L1683>`_
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`h_apply_cas_sd_selected_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L1723>`_
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Undocumented
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`h_apply_cas_sd_selected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L2069>`_
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`h_apply_cas_sd_selected_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L2086>`_
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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_cas_sd_selected_no_skip <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L1386>`_
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`h_apply_cas_sd_selected_no_skip <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L1397>`_
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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`h_apply_cas_sd_selected_no_skip_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L721>`_
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`h_apply_cas_sd_selected_no_skip_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L727>`_
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Undocumented
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`h_apply_cas_sd_selected_no_skip_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L855>`_
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`h_apply_cas_sd_selected_no_skip_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L866>`_
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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_cas_sd_selected_no_skip_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L798>`_
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`h_apply_cas_sd_selected_no_skip_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L832>`_
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Undocumented
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||||
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`h_apply_cas_sd_selected_no_skip_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L1184>`_
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`h_apply_cas_sd_selected_no_skip_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/CAS_SD/H_apply.irp.f_shell_22#L1195>`_
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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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@ -27,7 +27,7 @@ Documentation
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|||
Undocumented
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||||
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||||
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`h_apply_fci <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L668>`_
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`h_apply_fci <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L673>`_
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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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@ -36,192 +36,192 @@ Documentation
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|||
Undocumented
|
||||
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||||
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||||
`h_apply_fci_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L137>`_
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`h_apply_fci_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L142>`_
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||||
Generate all double excitations of key_in using the bit masks of holes and
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particles.
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||||
Assume N_int is already provided.
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||||
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||||
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`h_apply_fci_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L80>`_
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`h_apply_fci_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L108>`_
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||||
Undocumented
|
||||
|
||||
|
||||
`h_apply_fci_mono <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L3306>`_
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||||
`h_apply_fci_mono <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L3329>`_
|
||||
Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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||||
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||||
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||||
`h_apply_fci_mono_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L2639>`_
|
||||
`h_apply_fci_mono_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L2657>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_apply_fci_mono_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L2773>`_
|
||||
`h_apply_fci_mono_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L2796>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
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||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_fci_mono_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L2716>`_
|
||||
`h_apply_fci_mono_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L2762>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_apply_fci_mono_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L3102>`_
|
||||
`h_apply_fci_mono_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L3125>`_
|
||||
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.
|
||||
|
||||
|
||||
`h_apply_fci_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L466>`_
|
||||
`h_apply_fci_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L471>`_
|
||||
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.
|
||||
|
||||
|
||||
`h_apply_fci_no_skip <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L2419>`_
|
||||
`h_apply_fci_no_skip <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L2436>`_
|
||||
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#L1754>`_
|
||||
`h_apply_fci_no_skip_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1766>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_apply_fci_no_skip_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1888>`_
|
||||
`h_apply_fci_no_skip_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1905>`_
|
||||
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_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1831>`_
|
||||
`h_apply_fci_no_skip_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1871>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_apply_fci_no_skip_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L2217>`_
|
||||
`h_apply_fci_no_skip_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L2234>`_
|
||||
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.
|
||||
|
||||
|
||||
`h_apply_fci_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1545>`_
|
||||
`h_apply_fci_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1556>`_
|
||||
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#L916>`_
|
||||
`h_apply_fci_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L922>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_apply_fci_pt2_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1048>`_
|
||||
`h_apply_fci_pt2_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1059>`_
|
||||
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_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L992>`_
|
||||
`h_apply_fci_pt2_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1026>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_apply_fci_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1357>`_
|
||||
`h_apply_fci_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1368>`_
|
||||
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#L5100>`_
|
||||
`h_apply_pt2_mono_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L5135>`_
|
||||
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#L4469>`_
|
||||
`h_apply_pt2_mono_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L4499>`_
|
||||
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#L4601>`_
|
||||
`h_apply_pt2_mono_delta_rho_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L4636>`_
|
||||
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_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L4545>`_
|
||||
`h_apply_pt2_mono_delta_rho_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L4603>`_
|
||||
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#L4910>`_
|
||||
`h_apply_pt2_mono_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L4945>`_
|
||||
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#L6851>`_
|
||||
`h_apply_pt2_mono_di_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L6898>`_
|
||||
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#L6222>`_
|
||||
`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#L6264>`_
|
||||
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#L6354>`_
|
||||
`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#L6401>`_
|
||||
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_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L6298>`_
|
||||
`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#L6368>`_
|
||||
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#L6663>`_
|
||||
`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#L6710>`_
|
||||
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#L4221>`_
|
||||
`h_apply_select_mono_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L4250>`_
|
||||
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#L3554>`_
|
||||
`h_apply_select_mono_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L3578>`_
|
||||
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#L3688>`_
|
||||
`h_apply_select_mono_delta_rho_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L3717>`_
|
||||
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_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L3631>`_
|
||||
`h_apply_select_mono_delta_rho_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L3683>`_
|
||||
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#L4017>`_
|
||||
`h_apply_select_mono_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L4046>`_
|
||||
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#L5974>`_
|
||||
`h_apply_select_mono_di_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L6015>`_
|
||||
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#L5309>`_
|
||||
`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#L5345>`_
|
||||
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#L5443>`_
|
||||
`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#L5484>`_
|
||||
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_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L5386>`_
|
||||
`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#L5450>`_
|
||||
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#L5772>`_
|
||||
`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#L5813>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
|
|
|||
|
|
@ -258,11 +258,11 @@ Documentation
|
|||
N_states lowest eigenvalues of the dressed CI matrix
|
||||
|
||||
|
||||
`create_minilist <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L16>`_
|
||||
`create_minilist <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L17>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`davidson_diag_hjj_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L56>`_
|
||||
`davidson_diag_hjj_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L59>`_
|
||||
Davidson diagonalization with specific diagonal elements of the H matrix
|
||||
.br
|
||||
H_jj : specific diagonal H matrix elements to diagonalize de Davidson
|
||||
|
|
@ -283,7 +283,7 @@ Documentation
|
|||
Initial guess vectors are not necessarily orthonormal
|
||||
|
||||
|
||||
`davidson_diag_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L1>`_
|
||||
`davidson_diag_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L4>`_
|
||||
Davidson diagonalization.
|
||||
.br
|
||||
dets_in : bitmasks corresponding to determinants
|
||||
|
|
@ -330,10 +330,6 @@ Documentation
|
|||
Dressing matrix in N_det basis
|
||||
|
||||
|
||||
`det_inf <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L81>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`diagonalize_ci_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L247>`_
|
||||
Replace the coefficients of the CI states by the coefficients of the
|
||||
eigenstates of the CI matrix
|
||||
|
|
@ -378,7 +374,7 @@ Documentation
|
|||
Find A.C = B
|
||||
|
||||
|
||||
`find_triples_and_quadruples <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L371>`_
|
||||
`find_triples_and_quadruples <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L271>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
|
|
@ -439,7 +435,7 @@ Documentation
|
|||
Undocumented
|
||||
|
||||
|
||||
`h_apply_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/H_apply.irp.f_shell_27#L547>`_
|
||||
`h_apply_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/H_apply.irp.f_shell_27#L552>`_
|
||||
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.
|
||||
|
||||
|
|
@ -448,17 +444,17 @@ Documentation
|
|||
Undocumented
|
||||
|
||||
|
||||
`h_apply_mrcc_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/H_apply.irp.f_shell_27#L121>`_
|
||||
`h_apply_mrcc_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/H_apply.irp.f_shell_27#L126>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_mrcc_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/H_apply.irp.f_shell_27#L72>`_
|
||||
`h_apply_mrcc_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/H_apply.irp.f_shell_27#L100>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_apply_mrcc_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/H_apply.irp.f_shell_27#L393>`_
|
||||
`h_apply_mrcc_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/H_apply.irp.f_shell_27#L398>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
|
@ -468,7 +464,15 @@ Documentation
|
|||
Dressed H with Delta_ij
|
||||
|
||||
|
||||
`h_u_0_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L360>`_
|
||||
`h_u_0_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L370>`_
|
||||
Computes v_0 = H|u_0>
|
||||
.br
|
||||
n : number of determinants
|
||||
.br
|
||||
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#L525>`_
|
||||
Computes v_0 = H|u_0>
|
||||
.br
|
||||
n : number of determinants
|
||||
|
|
@ -773,11 +777,11 @@ Documentation
|
|||
n!
|
||||
|
||||
|
||||
`mrcc_dress <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L164>`_
|
||||
`mrcc_dress <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L65>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`mrcc_dress_simple <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L325>`_
|
||||
`mrcc_dress_simple <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L225>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
|
|
@ -871,7 +875,7 @@ Documentation
|
|||
Current status for displaying progress bars. Global variable.
|
||||
|
||||
|
||||
`psi_ref_lock <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L3>`_
|
||||
`psi_ref_lock <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L4>`_
|
||||
Locks on ref determinants to fill delta_ij
|
||||
|
||||
|
||||
|
|
@ -944,10 +948,6 @@ Documentation
|
|||
contains the new order of the elements.
|
||||
|
||||
|
||||
`sort_detlist <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L139>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`start_progress <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/progress.irp.f#L1>`_
|
||||
Starts the progress bar
|
||||
|
||||
|
|
@ -956,10 +956,6 @@ Documentation
|
|||
Stop the progress bar
|
||||
|
||||
|
||||
`tamiser <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L104>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`trap_signals <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/abort.irp.f#L19>`_
|
||||
What to do when a signal is caught. Here, trap Ctrl-C and call the control_C subroutine.
|
||||
|
||||
|
|
|
|||
|
|
@ -1,3 +1,6 @@
|
|||
|
||||
|
||||
|
||||
subroutine davidson_diag_mrcc(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit,istate)
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
|
@ -102,6 +105,9 @@ subroutine davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nin
|
|||
double precision :: to_print(2,N_st)
|
||||
double precision :: cpu, wall
|
||||
|
||||
integer(bit_kind) :: dets_in_sorted(Nint,2,sze)
|
||||
integer :: idx(sze), shortcut(0:sze+1),sh,ii,tmp
|
||||
|
||||
PROVIDE det_connections
|
||||
|
||||
call write_time(iunit)
|
||||
|
|
@ -147,6 +153,9 @@ subroutine davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nin
|
|||
! Initialization
|
||||
! ==============
|
||||
|
||||
dets_in_sorted(:,:,:) = dets_in(:,:,:)
|
||||
call sort_dets_ab(dets_in_sorted, idx, shortcut, sze, Nint)
|
||||
|
||||
k_pairs=0
|
||||
do l=1,N_st
|
||||
do k=1,l
|
||||
|
|
@ -205,7 +214,8 @@ subroutine davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nin
|
|||
! ----------------------
|
||||
|
||||
do k=1,N_st
|
||||
call H_u_0_mrcc(W(1,k,iter),U(1,k,iter),H_jj,sze,dets_in,Nint,istate)
|
||||
call H_u_0_mrcc(W(1,k,iter),U(1,k,iter),H_jj,sze,dets_in_sorted,shortcut,idx,Nint,istate)
|
||||
!call H_u_0_mrcc_org(W(1,k,iter),U(1,k,iter),H_jj,sze,dets_in,Nint,istate)
|
||||
enddo
|
||||
|
||||
! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
|
||||
|
|
@ -357,7 +367,7 @@ subroutine davidson_diag_hjj_mrcc(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nin
|
|||
abort_here = abort_all
|
||||
end
|
||||
|
||||
subroutine H_u_0_mrcc(v_0,u_0,H_jj,n,keys_tmp,Nint,istate)
|
||||
subroutine H_u_0_mrcc(v_0,u_0,H_jj,n,keys_tmp,shortcut,sort_idx,Nint,istate)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
|
|
@ -377,6 +387,166 @@ subroutine H_u_0_mrcc(v_0,u_0,H_jj,n,keys_tmp,Nint,istate)
|
|||
double precision, allocatable :: vt(:)
|
||||
integer :: i,j,k,l, jj,ii
|
||||
integer :: i0, j0
|
||||
|
||||
integer,intent(in) :: shortcut(0:n+1), sort_idx(n)
|
||||
integer :: tmp, warp(2,0:n+1), sh, ni
|
||||
!
|
||||
|
||||
ASSERT (Nint > 0)
|
||||
ASSERT (Nint == N_int)
|
||||
ASSERT (n>0)
|
||||
PROVIDE ref_bitmask_energy delta_ij
|
||||
integer, parameter :: block_size = 157
|
||||
|
||||
|
||||
!$OMP PARALLEL DEFAULT(NONE) &
|
||||
!$OMP PRIVATE(i,hij,j,k,idx,jj,vt,ii,warp,tmp,sh) &
|
||||
!$OMP SHARED(n_det_ref,n_det_non_ref,idx_ref,idx_non_ref,n,H_jj,u_0,keys_tmp,Nint,v_0,istate,delta_ij,shortcut,sort_idx)
|
||||
|
||||
!$OMP DO SCHEDULE(static)
|
||||
do i=1,n
|
||||
v_0(i) = H_jj(i) * u_0(i)
|
||||
enddo
|
||||
!$OMP END DO
|
||||
|
||||
allocate(idx(0:n), vt(n))
|
||||
Vt = 0.d0
|
||||
!$OMP DO SCHEDULE(dynamic)
|
||||
do sh=1,shortcut(0)
|
||||
warp(1,0) = 0
|
||||
do ii=1,sh!shortcut(0)
|
||||
tmp = 0
|
||||
do ni=1,Nint
|
||||
tmp = popcnt(xor(keys_tmp(ni,1, shortcut(ii)), keys_tmp(ni,1,shortcut(sh))))
|
||||
end do
|
||||
if(tmp <= 4) then
|
||||
tmp = warp(1,0) + 1
|
||||
warp(1,0) = tmp
|
||||
warp(1,tmp) = shortcut(ii)
|
||||
warp(2,tmp) = shortcut(ii+1)-1
|
||||
end if
|
||||
end do
|
||||
|
||||
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)
|
||||
|
||||
do jj=1,idx(0)
|
||||
j = sort_idx(idx(jj))
|
||||
!j = idx(jj)
|
||||
if ( (dabs(u_0(j)) > 1.d-7).or.((dabs(u_0(i)) > 1.d-7)) ) then
|
||||
call i_H_j(keys_tmp(1,1,idx(jj)),keys_tmp(1,1,ii),Nint,hij)
|
||||
vt (i) = vt (i) + hij*u_0(j)
|
||||
vt (j) = vt (j) + hij*u_0(i)
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
|
||||
|
||||
|
||||
!$OMP DO SCHEDULE(guided)
|
||||
do ii=1,n_det_ref
|
||||
i = idx_ref(ii)
|
||||
do jj = 1, n_det_non_ref
|
||||
j = idx_non_ref(jj)
|
||||
vt (i) = vt (i) + delta_ij(ii,jj,istate)*u_0(j)
|
||||
vt (j) = vt (j) + delta_ij(ii,jj,istate)*u_0(i)
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP CRITICAL
|
||||
do i=1,n
|
||||
v_0(i) = v_0(i) + vt(i)
|
||||
enddo
|
||||
!$OMP END CRITICAL
|
||||
deallocate(idx,vt)
|
||||
!$OMP END PARALLEL
|
||||
!
|
||||
!
|
||||
!
|
||||
! ASSERT (Nint > 0)
|
||||
! ASSERT (Nint == N_int)
|
||||
! ASSERT (n>0)
|
||||
! PROVIDE ref_bitmask_energy delta_ij
|
||||
! integer, parameter :: block_size = 157
|
||||
! !$OMP PARALLEL DEFAULT(NONE) &
|
||||
! !$OMP PRIVATE(i,hij,j,k,idx,jj,ii,vt) &
|
||||
! !$OMP SHARED(n_det_ref,n_det_non_ref,idx_ref,idx_non_ref,n,H_jj,u_0,keys_tmp,Nint,v_0,istate,delta_ij)
|
||||
! !$OMP DO SCHEDULE(static)
|
||||
! do i=1,n
|
||||
! v_0(i) = H_jj(i) * u_0(i)
|
||||
! enddo
|
||||
! !$OMP END DO
|
||||
! allocate(idx(0:n), vt(n))
|
||||
! Vt = 0.d0
|
||||
! !$OMP DO SCHEDULE(guided)
|
||||
! do i=1,n
|
||||
! idx(0) = i
|
||||
! call filter_connected_davidson(keys_tmp,keys_tmp(1,1,i),Nint,i-1,idx)
|
||||
! do jj=1,idx(0)
|
||||
! j = idx(jj)
|
||||
! ! if ( (dabs(u_0(j)) > 1.d-7).or.((dabs(u_0(i)) > 1.d-7)) ) then
|
||||
! call i_H_j(keys_tmp(1,1,j),keys_tmp(1,1,i),Nint,hij)
|
||||
! hij = hij
|
||||
! vt (i) = vt (i) + hij*u_0(j)
|
||||
! vt (j) = vt (j) + hij*u_0(i)
|
||||
! ! endif
|
||||
! enddo
|
||||
! enddo
|
||||
! !$OMP END DO
|
||||
!
|
||||
! !$OMP DO SCHEDULE(guided)
|
||||
! do ii=1,n_det_ref
|
||||
! i = idx_ref(ii)
|
||||
! do jj = 1, n_det_non_ref
|
||||
! j = idx_non_ref(jj)
|
||||
! vt (i) = vt (i) + delta_ij(ii,jj,istate)*u_0(j)
|
||||
! vt (j) = vt (j) + delta_ij(ii,jj,istate)*u_0(i)
|
||||
! enddo
|
||||
! enddo
|
||||
! !$OMP END DO
|
||||
! !$OMP CRITICAL
|
||||
! do i=1,n
|
||||
! v_0(i) = v_0(i) + vt(i)
|
||||
! enddo
|
||||
! !$OMP END CRITICAL
|
||||
! deallocate(idx,vt)
|
||||
! !$OMP END PARALLEL
|
||||
end
|
||||
|
||||
|
||||
|
||||
subroutine H_u_0_mrcc_org(v_0,u_0,H_jj,n,keys_tmp,Nint,istate)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Computes v_0 = H|u_0>
|
||||
!
|
||||
! n : number of determinants
|
||||
!
|
||||
! H_jj : array of <j|H|j>
|
||||
END_DOC
|
||||
integer, intent(in) :: n,Nint,istate
|
||||
double precision, intent(out) :: v_0(n)
|
||||
double precision, intent(in) :: u_0(n)
|
||||
double precision, intent(in) :: H_jj(n)
|
||||
integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
|
||||
integer, allocatable :: idx(:)
|
||||
double precision :: hij
|
||||
double precision, allocatable :: vt(:)
|
||||
integer :: i,j,k,l, jj,ii
|
||||
integer :: i0, j0
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
ASSERT (Nint > 0)
|
||||
ASSERT (Nint == N_int)
|
||||
ASSERT (n>0)
|
||||
|
|
@ -427,4 +597,3 @@ subroutine H_u_0_mrcc(v_0,u_0,H_jj,n,keys_tmp,Nint,istate)
|
|||
!$OMP END PARALLEL
|
||||
end
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -1,4 +1,5 @@
|
|||
use omp_lib
|
||||
use bitmasks
|
||||
|
||||
BEGIN_PROVIDER [ integer(omp_lock_kind), psi_ref_lock, (psi_det_size) ]
|
||||
implicit none
|
||||
|
|
@ -94,7 +95,6 @@ subroutine mrcc_dress(delta_ij_, delta_ii_, Ndet_ref, Ndet_non_ref,i_generator,n
|
|||
integer :: idx_miniList(N_det_non_ref), N_miniList
|
||||
|
||||
|
||||
|
||||
call find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq,N_tq)
|
||||
|
||||
allocate (dIa_hla(N_states,Ndet_non_ref))
|
||||
|
|
@ -285,6 +285,7 @@ subroutine find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq
|
|||
integer, intent(out) :: N_tq
|
||||
integer :: c_ref
|
||||
integer :: connected_to_ref
|
||||
|
||||
|
||||
N_tq = 0
|
||||
do i=1,N_selected
|
||||
|
|
|
|||
|
|
@ -1,13 +1,15 @@
|
|||
|
||||
|
||||
subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_generator, iproc_in $parameters )
|
||||
subroutine $subroutine_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl_2, i_generator, iproc_in $parameters )
|
||||
|
||||
integer(bit_kind), intent(in) :: key_in(N_int, 2), hole_1(N_int, 2), hole_2(N_int, 2)
|
||||
integer(bit_kind), intent(in) :: particl_1(N_int, 2), particl_2(N_int, 2)
|
||||
integer(bit_kind) :: p1_mask(N_int, 2), p2_mask(N_int, 2)
|
||||
integer(bit_kind) :: p1_mask(N_int, 2), p2_mask(N_int, 2), tmp
|
||||
integer,intent(in) :: i_generator,iproc_in
|
||||
integer(bit_kind) :: status(N_int*bit_kind_size, 2)
|
||||
integer :: highest, p1,p2,sp,ni,i,mi
|
||||
integer :: highest, p1,p2,sp,ni,i,mi,nt,ns
|
||||
|
||||
integer(bit_kind), intent(in) :: key_prev(N_int, 2, *)
|
||||
$declarations
|
||||
|
||||
|
||||
|
|
@ -29,6 +31,32 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_gene
|
|||
end do
|
||||
end do
|
||||
|
||||
! 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
|
||||
! 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
|
||||
! status(ns, 1) = 0
|
||||
! end if
|
||||
! end if
|
||||
! end do
|
||||
! print *, "nt", nt, i_generator
|
||||
|
||||
|
||||
do sp=1,2
|
||||
do p1=1,highest
|
||||
if(status(p1, sp) == 0) then
|
||||
|
|
@ -76,35 +104,12 @@ subroutine $subroutine_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2,
|
|||
|
||||
p1_mask(:,:) = 0
|
||||
p2_mask(:,:) = 0
|
||||
p1_mask(fh1/bit_kind_size + 1, fs1) = 2**(mod(fh1-1,bit_kind_size))
|
||||
p2_mask(fh2/bit_kind_size + 1, fs2) = 2**(mod(fh2-1,bit_kind_size))
|
||||
p1_mask(ishft(fh1,-bit_kind_shift) + 1, fs1) = ishft(1,iand(fh1-1,bit_kind_size-1))
|
||||
p2_mask(ishft(fh2,-bit_kind_shift) + 1, fs2) = ishft(1,iand(fh2-1,bit_kind_size-1))
|
||||
|
||||
! n_alpha = 0
|
||||
! n_beta = 0
|
||||
key_mask(:,:) = key_in(:,:)
|
||||
key_mask(fh1/bit_kind_size + 1, fs1) -= 2**(mod(fh1-1,bit_kind_size))
|
||||
key_mask(fh2/bit_kind_size + 1, fs2) -= 2**(mod(fh2-1,bit_kind_size))
|
||||
!
|
||||
! do i=1,N_int
|
||||
! n_alpha = n_alpha + popcnt(key_mask(i, 1))
|
||||
! n_beta = n_beta + popcnt(key_mask(i, 2))
|
||||
! end do
|
||||
!
|
||||
! do i=1, N_det
|
||||
! deg(1) = n_alpha
|
||||
! deg(2) = n_beta
|
||||
!
|
||||
! do ni = 1, N_int
|
||||
! ! deg(1) = deg(1) - popcnt(iand(key_mask(ni, 1), psi_non_ref(ni, 1, i)))
|
||||
! ! deg(2) = deg(2) - popcnt(iand(key_mask(ni, 2), psi_non_ref(ni, 2, i)))
|
||||
! end do
|
||||
!
|
||||
!
|
||||
! if(deg(1) + deg(2) <= 2) then
|
||||
! ! ndet_out = ndet_out + 1
|
||||
! ! idx(ndet_out) = i
|
||||
! end if
|
||||
! end do
|
||||
key_mask(ishft(fh1,-bit_kind_shift) + 1, fs1) -= ishft(1,iand(fh1-1,bit_kind_size-1))
|
||||
key_mask(ishft(fh2,-bit_kind_shift) + 1, fs2) -= ishft(1,iand(fh2-1,bit_kind_size-1))
|
||||
|
||||
call $subroutine_diexcOrg(key_in, key_mask, p1_mask, particl_1, p2_mask, particl_2, i_generator, iproc_in $parameters )
|
||||
end subroutine
|
||||
|
|
@ -529,7 +534,6 @@ subroutine $subroutine($params_main)
|
|||
|
||||
|
||||
nmax = mod( N_det_generators,nproc )
|
||||
|
||||
|
||||
!$ call omp_init_lock(lck)
|
||||
call start_progress(N_det_generators,'Selection (norm)',0.d0)
|
||||
|
|
@ -572,6 +576,7 @@ subroutine $subroutine($params_main)
|
|||
enddo
|
||||
if($do_double_excitations)then
|
||||
call $subroutine_diexc(psi_det_generators(1,1,i_generator), &
|
||||
psi_det_generators(1,1,1), &
|
||||
mask(1,1,d_hole1), mask(1,1,d_part1), &
|
||||
mask(1,1,d_hole2), mask(1,1,d_part2), &
|
||||
i_generator, iproc $params_post)
|
||||
|
|
@ -632,6 +637,7 @@ subroutine $subroutine($params_main)
|
|||
|
||||
if($do_double_excitations)then
|
||||
call $subroutine_diexc(psi_det_generators(1,1,i_generator), &
|
||||
psi_det_generators(1,1,1), &
|
||||
mask(1,1,d_hole1), mask(1,1,d_part1), &
|
||||
mask(1,1,d_hole2), mask(1,1,d_part2), &
|
||||
i_generator, iproc $params_post)
|
||||
|
|
|
|||
|
|
@ -54,7 +54,7 @@ Documentation
|
|||
.. by the `update_README.py` script.
|
||||
|
||||
|
||||
`a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1109>`_
|
||||
`a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1155>`_
|
||||
Needed for diag_H_mat_elem
|
||||
|
||||
|
||||
|
|
@ -66,7 +66,7 @@ Documentation
|
|||
Max and min values of the coefficients
|
||||
|
||||
|
||||
`ac_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1154>`_
|
||||
`ac_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1200>`_
|
||||
Needed for diag_H_mat_elem
|
||||
|
||||
|
||||
|
|
@ -157,11 +157,11 @@ Documentation
|
|||
of alpha and beta determinants
|
||||
|
||||
|
||||
`davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L382>`_
|
||||
`davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L491>`_
|
||||
True if the Davidson algorithm is converged
|
||||
|
||||
|
||||
`davidson_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L372>`_
|
||||
`davidson_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L481>`_
|
||||
Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
|
||||
|
||||
|
||||
|
|
@ -184,7 +184,7 @@ Documentation
|
|||
Initial guess vectors are not necessarily orthonormal
|
||||
|
||||
|
||||
`davidson_diag_hjj <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L68>`_
|
||||
`davidson_diag_hjj <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L168>`_
|
||||
Davidson diagonalization with specific diagonal elements of the H matrix
|
||||
.br
|
||||
H_jj : specific diagonal H matrix elements to diagonalize de Davidson
|
||||
|
|
@ -213,7 +213,7 @@ Documentation
|
|||
Max number of Davidson sizes
|
||||
|
||||
|
||||
`davidson_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L373>`_
|
||||
`davidson_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L482>`_
|
||||
Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
|
||||
|
||||
|
||||
|
|
@ -229,10 +229,14 @@ Documentation
|
|||
det_coef
|
||||
|
||||
|
||||
`det_connections <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1284>`_
|
||||
`det_connections <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1356>`_
|
||||
Build connection proxy between determinants
|
||||
|
||||
|
||||
`det_inf <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L69>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`det_num <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L248>`_
|
||||
det_num
|
||||
|
||||
|
|
@ -253,7 +257,7 @@ Documentation
|
|||
Diagonalization algorithm (Davidson or Lapack)
|
||||
|
||||
|
||||
`diag_h_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1047>`_
|
||||
`diag_h_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1093>`_
|
||||
Computes <i|H|i>
|
||||
|
||||
|
||||
|
|
@ -313,7 +317,7 @@ 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#L163>`_
|
||||
`filter_connected_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L318>`_
|
||||
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
|
||||
|
|
@ -323,7 +327,27 @@ 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#L293>`_
|
||||
`filter_connected_davidson_shortcut <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L253>`_
|
||||
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.
|
||||
.br
|
||||
idx(0) is the number of determinants that interact with key1
|
||||
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>`_
|
||||
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.
|
||||
.br
|
||||
idx(0) is the number of determinants that interact with key1
|
||||
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#L448>`_
|
||||
returns the array idx which contains the index of the
|
||||
.br
|
||||
determinants in the array key1 that interact
|
||||
|
|
@ -333,7 +357,7 @@ 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#L392>`_
|
||||
`filter_connected_i_h_psi0_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L547>`_
|
||||
standard filter_connected_i_H_psi but returns in addition
|
||||
.br
|
||||
the array of the index of the non connected determinants to key1
|
||||
|
|
@ -359,7 +383,7 @@ Documentation
|
|||
Create a wave function from all possible alpha x beta determinants
|
||||
|
||||
|
||||
`get_double_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L141>`_
|
||||
`get_double_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L187>`_
|
||||
Returns the two excitation operators between two doubly excited determinants and the phase
|
||||
|
||||
|
||||
|
|
@ -371,7 +395,7 @@ Documentation
|
|||
Returns the excitation degree between two determinants
|
||||
|
||||
|
||||
`get_excitation_degree_vector <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L952>`_
|
||||
`get_excitation_degree_vector <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L998>`_
|
||||
Applies get_excitation_degree to an array of determinants
|
||||
|
||||
|
||||
|
|
@ -387,11 +411,11 @@ Documentation
|
|||
Returns the index of the determinant in the ``psi_det_sorted_bit`` array
|
||||
|
||||
|
||||
`get_mono_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L274>`_
|
||||
`get_mono_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L320>`_
|
||||
Returns the excitation operator between two singly excited determinants and the phase
|
||||
|
||||
|
||||
`get_occ_from_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1202>`_
|
||||
`get_occ_from_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1248>`_
|
||||
Returns a list of occupation numbers from a bitstring
|
||||
|
||||
|
||||
|
|
@ -425,7 +449,7 @@ Documentation
|
|||
Undocumented
|
||||
|
||||
|
||||
`h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1218>`_
|
||||
`h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1264>`_
|
||||
Computes v_0 = H|u_0>
|
||||
.br
|
||||
n : number of determinants
|
||||
|
|
@ -433,23 +457,23 @@ Documentation
|
|||
H_jj : array of <j|H|j>
|
||||
|
||||
|
||||
`i_h_j <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L355>`_
|
||||
`i_h_j <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L401>`_
|
||||
Returns <i|H|j> where i and j are determinants
|
||||
|
||||
|
||||
`i_h_j_phase_out <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L491>`_
|
||||
`i_h_j_phase_out <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L537>`_
|
||||
Returns <i|H|j> where i and j are determinants
|
||||
|
||||
|
||||
`i_h_j_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L627>`_
|
||||
`i_h_j_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L673>`_
|
||||
Returns <i|H|j> where i and j are determinants
|
||||
|
||||
|
||||
`i_h_psi <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L766>`_
|
||||
`i_h_psi <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L812>`_
|
||||
<key|H|psi> for the various Nstates
|
||||
|
||||
|
||||
`i_h_psi_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L849>`_
|
||||
`i_h_psi_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L895>`_
|
||||
<key|H|psi> for the various Nstate
|
||||
.br
|
||||
returns in addition
|
||||
|
|
@ -463,7 +487,7 @@ Documentation
|
|||
to repeat the excitations
|
||||
|
||||
|
||||
`i_h_psi_sc2_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L896>`_
|
||||
`i_h_psi_sc2_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L942>`_
|
||||
<key|H|psi> for the various Nstate
|
||||
.br
|
||||
returns in addition
|
||||
|
|
@ -477,7 +501,7 @@ Documentation
|
|||
to repeat the excitations
|
||||
|
||||
|
||||
`i_h_psi_sec_ord <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L802>`_
|
||||
`i_h_psi_sec_ord <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L848>`_
|
||||
<key|H|psi> for the various Nstates
|
||||
|
||||
|
||||
|
|
@ -524,7 +548,7 @@ 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#L1276>`_
|
||||
`n_con_int <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1348>`_
|
||||
Number of integers to represent the connections between determinants
|
||||
|
||||
|
||||
|
|
@ -889,6 +913,10 @@ 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>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`sort_dets_by_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L489>`_
|
||||
Determinants on which we apply <i|H|j>.
|
||||
They are sorted by the 3 highest electrons in the alpha part,
|
||||
|
|
@ -910,6 +938,10 @@ Documentation
|
|||
Weights in the state-average calculation of the density matrix
|
||||
|
||||
|
||||
`tamiser <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L91>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`threshold_convergence_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L18>`_
|
||||
convergence of the correlation energy of SC2 iterations
|
||||
|
||||
|
|
|
|||
|
|
@ -65,6 +65,106 @@ subroutine davidson_diag(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit)
|
|||
deallocate (H_jj)
|
||||
end
|
||||
|
||||
|
||||
logical function det_inf(key1, key2, Nint)
|
||||
use bitmasks
|
||||
implicit none
|
||||
integer(bit_kind),intent(in) :: key1(Nint, 2), key2(Nint, 2)
|
||||
integer,intent(in) :: Nint
|
||||
integer :: i,j
|
||||
|
||||
det_inf = .false.
|
||||
|
||||
do i=1,2
|
||||
do j=Nint,1,-1
|
||||
if(key1(j,i) < key2(j,i)) then
|
||||
det_inf = .true.
|
||||
return
|
||||
else if(key1(j,i) > key2(j,i)) then
|
||||
return
|
||||
end if
|
||||
end do
|
||||
end do
|
||||
end function
|
||||
|
||||
|
||||
subroutine tamiser(key, idx, no, n, Nint, N_key)
|
||||
use bitmasks
|
||||
|
||||
implicit none
|
||||
integer(bit_kind),intent(inout) :: key(Nint, 2, N_key)
|
||||
integer,intent(in) :: no, n, Nint, N_key
|
||||
integer,intent(inout) :: idx(N_key)
|
||||
integer :: k,j,tmpidx
|
||||
integer(bit_kind) :: tmp(Nint, 2)
|
||||
logical :: det_inf
|
||||
|
||||
k = no
|
||||
j = 2*k
|
||||
do while(j <= n)
|
||||
if(j < n .and. det_inf(key(:,:,j), key(:,:,j+1), Nint)) then
|
||||
j = j+1
|
||||
end if
|
||||
if(det_inf(key(:,:,k), key(:,:,j), Nint)) then
|
||||
tmp(:,:) = key(:,:,k)
|
||||
key(:,:,k) = key(:,:,j)
|
||||
key(:,:,j) = tmp(:,:)
|
||||
tmpidx = idx(k)
|
||||
idx(k) = idx(j)
|
||||
idx(j) = tmpidx
|
||||
k = j
|
||||
j = 2*k
|
||||
else
|
||||
return
|
||||
end if
|
||||
end do
|
||||
end subroutine
|
||||
|
||||
|
||||
subroutine sort_dets_ab(key, idx, shortcut, 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, 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
|
||||
exit
|
||||
end if
|
||||
end do
|
||||
end do
|
||||
shortcut(shortcut(0)+1) = N_key+1
|
||||
end subroutine
|
||||
|
||||
|
||||
subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iunit)
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
|
@ -106,7 +206,7 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
|
|||
integer :: k_pairs, kl
|
||||
|
||||
integer :: iter2
|
||||
double precision, allocatable :: W(:,:,:), U(:,:,:), R(:,:)
|
||||
double precision, allocatable :: W(:,:,:), U(:,:,:), R(:,:), Wt(:)
|
||||
double precision, allocatable :: y(:,:,:,:), h(:,:,:,:), lambda(:)
|
||||
double precision :: diag_h_mat_elem
|
||||
double precision :: residual_norm(N_st)
|
||||
|
|
@ -114,6 +214,9 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
|
|||
double precision :: to_print(2,N_st)
|
||||
double precision :: cpu, wall
|
||||
|
||||
integer(bit_kind) :: dets_in_sorted(Nint, 2, sze)
|
||||
integer :: idx(sze), shortcut(0:sze+1)
|
||||
|
||||
PROVIDE det_connections
|
||||
|
||||
call write_time(iunit)
|
||||
|
|
@ -145,6 +248,7 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
|
|||
allocate( &
|
||||
kl_pairs(2,N_st*(N_st+1)/2), &
|
||||
W(sze,N_st,davidson_sze_max), &
|
||||
Wt(sze), &
|
||||
U(sze,N_st,davidson_sze_max), &
|
||||
R(sze,N_st), &
|
||||
h(N_st,davidson_sze_max,N_st,davidson_sze_max), &
|
||||
|
|
@ -159,6 +263,9 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
|
|||
! Initialization
|
||||
! ==============
|
||||
|
||||
dets_in_sorted(:,:,:) = dets_in(:,:,:)
|
||||
call sort_dets_ab(dets_in_sorted, idx, shortcut, sze, Nint)
|
||||
|
||||
k_pairs=0
|
||||
do l=1,N_st
|
||||
do k=1,l
|
||||
|
|
@ -170,7 +277,7 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
|
|||
|
||||
!$OMP PARALLEL DEFAULT(NONE) &
|
||||
!$OMP SHARED(U,sze,N_st,overlap,kl_pairs,k_pairs, &
|
||||
!$OMP Nint,dets_in,u_in) &
|
||||
!$OMP Nint,dets_in_sorted,dets_in,u_in) &
|
||||
!$OMP PRIVATE(k,l,kl,i)
|
||||
|
||||
|
||||
|
|
@ -217,9 +324,10 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
|
|||
! ----------------------
|
||||
|
||||
do k=1,N_st
|
||||
call H_u_0(W(1,k,iter),U(1,k,iter),H_jj,sze,dets_in,Nint)
|
||||
call H_u_0(W(1,k,iter),U(1,k,iter),H_jj,sze,dets_in_sorted,shortcut,idx,Nint)
|
||||
enddo
|
||||
|
||||
|
||||
! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
|
||||
! -------------------------------------------
|
||||
|
||||
|
|
@ -274,7 +382,7 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
|
|||
to_print(1,k) = lambda(k) + nuclear_repulsion
|
||||
to_print(2,k) = residual_norm(k)
|
||||
enddo
|
||||
|
||||
|
||||
write(iunit,'(X,I3,X,100(X,F16.10,X,E16.6))'), iter, to_print(:,1:N_st)
|
||||
call davidson_converged(lambda,residual_norm,wall,iter,cpu,N_st,converged)
|
||||
if (converged) then
|
||||
|
|
@ -360,6 +468,7 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
|
|||
deallocate ( &
|
||||
kl_pairs, &
|
||||
W, &
|
||||
Wt, &
|
||||
U, &
|
||||
R, &
|
||||
h, &
|
||||
|
|
|
|||
|
|
@ -158,7 +158,162 @@ subroutine filter_connected_sorted_ab(key1,key2,next,Nint,sze,idx)
|
|||
end
|
||||
|
||||
|
||||
subroutine filter_connected_davidson_warp(key1,warp,key2,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
|
||||
! key1 should come from psi_det_sorted_ab.
|
||||
END_DOC
|
||||
integer, intent(in) :: Nint, sze
|
||||
integer(bit_kind), intent(in) :: key1(Nint,2,sze)
|
||||
integer(bit_kind), intent(in) :: key2(Nint,2)
|
||||
integer, intent(out) :: idx(0:sze)
|
||||
|
||||
integer,intent(in) :: warp(2,0:sze+1)
|
||||
|
||||
integer :: i,j,k,l
|
||||
integer :: degree_x2
|
||||
integer :: i_alpha, i_beta, exc_a, exc_b, endloop, ni
|
||||
integer(bit_kind) :: tmp1, tmp2
|
||||
|
||||
ASSERT (Nint > 0)
|
||||
ASSERT (sze >= 0)
|
||||
|
||||
l=1
|
||||
i_alpha = 0
|
||||
|
||||
|
||||
if (Nint /= 1) then
|
||||
do while(i_alpha < warp(1,0) .and. warp(1,i_alpha+1) <= sze)
|
||||
i_alpha = i_alpha + 1
|
||||
exc_a = 0
|
||||
do ni=1,Nint
|
||||
exc_a += popcnt(xor(key1(ni,1,warp(1,i_alpha)), key2(ni,1)))
|
||||
end do
|
||||
endloop = min(warp(2,i_alpha), sze)
|
||||
if(exc_a == 4) then
|
||||
do i_beta=warp(1,i_alpha),endloop
|
||||
do ni=1,Nint
|
||||
if(key1(ni,2,i_beta) /= key2(ni,2)) then
|
||||
exit
|
||||
else if(ni == Nint) then
|
||||
idx(l) = i_beta
|
||||
l = l + 1
|
||||
end if
|
||||
end do
|
||||
end do
|
||||
else
|
||||
do i_beta=warp(1,i_alpha),endloop
|
||||
exc_b = 0
|
||||
do ni=1,Nint
|
||||
exc_b += popcnt(xor(key1(ni,2,i_beta), key2(ni,2)))
|
||||
end do
|
||||
if(exc_b + exc_a <= 4) then
|
||||
idx(l) = i_beta
|
||||
l = l + 1
|
||||
end if
|
||||
end do
|
||||
end if
|
||||
end do
|
||||
else
|
||||
do while(i_alpha < warp(1,0) .and. warp(1,i_alpha+1) <= sze)
|
||||
i_alpha = i_alpha + 1
|
||||
exc_a = popcnt(xor(key1(1,1,warp(1,i_alpha)), key2(1,1)))
|
||||
endloop = min(warp(2,i_alpha), sze)
|
||||
if(exc_a == 4) then
|
||||
do i_beta=warp(1,i_alpha),endloop
|
||||
if(key1(1,2,i_beta) == key2(1,2)) then
|
||||
idx(l) = i_beta
|
||||
l = l + 1
|
||||
exit
|
||||
end if
|
||||
end do
|
||||
else
|
||||
do i_beta=warp(1,i_alpha),endloop
|
||||
exc_b = popcnt(xor(key1(1,2,i_beta), key2(1,2)))
|
||||
if(exc_b + exc_a <= 4) then
|
||||
idx(l) = i_beta
|
||||
l = l + 1
|
||||
end if
|
||||
end do
|
||||
end if
|
||||
end do
|
||||
end if
|
||||
|
||||
idx(0) = l-1
|
||||
end
|
||||
|
||||
|
||||
subroutine filter_connected_davidson_shortcut(key1,shortcut,key2,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
|
||||
! key1 should come from psi_det_sorted_ab.
|
||||
END_DOC
|
||||
integer, intent(in) :: Nint, sze
|
||||
integer(bit_kind), intent(in) :: key1(Nint,2,sze)
|
||||
integer(bit_kind), intent(in) :: key2(Nint,2)
|
||||
integer, intent(out) :: idx(0:sze)
|
||||
|
||||
integer,intent(in) :: shortcut(0:sze+1)
|
||||
|
||||
integer :: i,j,k,l
|
||||
integer :: degree_x2
|
||||
integer :: i_alpha, i_beta, exc_a, exc_b, endloop
|
||||
integer(bit_kind) :: tmp1, tmp2
|
||||
|
||||
ASSERT (Nint > 0)
|
||||
ASSERT (sze >= 0)
|
||||
|
||||
l=1
|
||||
i_alpha = 0
|
||||
|
||||
if (Nint==1) then
|
||||
do while(shortcut(i_alpha+1) < sze)
|
||||
i_alpha = i_alpha + 1
|
||||
!print *, i_alpha, shortcut(i_alpha), sze
|
||||
exc_a = popcnt(xor(key1(1,1,shortcut(i_alpha)), key2(1,1)))
|
||||
if(exc_a > 4) then
|
||||
cycle
|
||||
end if
|
||||
endloop = min(shortcut(i_alpha+1)-1, sze)
|
||||
if(exc_a == 4) then
|
||||
do i_beta = shortcut(i_alpha), endloop
|
||||
if(key1(1,2,i_beta) == key2(1,2)) then
|
||||
idx(l) = i_beta
|
||||
l = l + 1
|
||||
exit
|
||||
end if
|
||||
end do
|
||||
else
|
||||
do i_beta = shortcut(i_alpha), endloop
|
||||
exc_b = popcnt(xor(key1(1,2,i_beta), key2(1,2)))
|
||||
if(exc_b + exc_a <= 4) then
|
||||
idx(l) = i_beta
|
||||
l = l + 1
|
||||
end if
|
||||
end do
|
||||
end if
|
||||
end do
|
||||
else
|
||||
print *, "TBD : filter_connected_davidson_shortcut Nint>1"
|
||||
stop
|
||||
end if
|
||||
|
||||
idx(0) = l-1
|
||||
end
|
||||
|
||||
subroutine filter_connected_davidson(key1,key2,Nint,sze,idx)
|
||||
use bitmasks
|
||||
|
|
@ -190,7 +345,7 @@ subroutine filter_connected_davidson(key1,key2,Nint,sze,idx)
|
|||
|
||||
if (Nint==1) then
|
||||
|
||||
i = idx(0)
|
||||
i = idx(0) ! lecture dans un intent(out) ?
|
||||
do j_int=1,N_con_int
|
||||
itmp = det_connections(j_int,i)
|
||||
do while (itmp /= 0_8)
|
||||
|
|
|
|||
|
|
@ -138,6 +138,52 @@ subroutine decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
|
|||
end select
|
||||
end
|
||||
|
||||
!
|
||||
! subroutine get_double_excitation(det1, det2, exc, phase, Nint)
|
||||
! integer, intent(in) :: Nint
|
||||
! integer(bit_kind), intent(in) :: det1(Nint,2)
|
||||
! integer(bit_kind), intent(in) :: det2(Nint,2)
|
||||
! integer, intent(out) :: exc(0:2,2,2)
|
||||
! double precision, intent(out) :: phase
|
||||
!
|
||||
! integer(bit_kind) :: detp, deth, detp_f, deth_f, tmp
|
||||
! integer :: i,sp,hole_fnd
|
||||
!
|
||||
! fi(:) = 0
|
||||
! fs(:) = 0
|
||||
! fn = 0
|
||||
! detp = 0
|
||||
! deth = 0
|
||||
! tmp = 0
|
||||
! deth_f = 0
|
||||
! detp_f = 0
|
||||
! do sp=1,2
|
||||
! do i=1,Nint
|
||||
! tmp = xor(det1(i,sp), det2(i,sp))
|
||||
! if(tmp == 0) then
|
||||
! cycle
|
||||
! end if
|
||||
! detp = iand(det2(i,sp), tmp)
|
||||
! deth = iand(det1(i,sp), tmp)
|
||||
!
|
||||
! detp_f = ior(detp_f, detp)
|
||||
! deth_f = ior(deth_f, deth)
|
||||
!
|
||||
! if(detp /= 0) then
|
||||
! fn = fn + 1
|
||||
! fs(fn) = sp
|
||||
! fi(fn) = i
|
||||
! end if
|
||||
! end do
|
||||
! end do
|
||||
! if(fn /= 2) then
|
||||
! print *, "WHUUUUT??"
|
||||
! stop 1
|
||||
! end if
|
||||
!
|
||||
! end subroutine
|
||||
|
||||
|
||||
subroutine get_double_excitation(det1,det2,exc,phase,Nint)
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
|
@ -1215,7 +1261,7 @@ subroutine get_occ_from_key(key,occ,Nint)
|
|||
|
||||
end
|
||||
|
||||
subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint)
|
||||
subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,shortcut,sort_idx,Nint)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
|
|
@ -1233,29 +1279,55 @@ subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint)
|
|||
integer, allocatable :: idx(:)
|
||||
double precision :: hij
|
||||
double precision, allocatable :: vt(:)
|
||||
integer :: i,j,k,l, jj
|
||||
integer :: i,j,k,l, jj,ii,sh
|
||||
integer :: i0, j0
|
||||
|
||||
integer,intent(in) :: shortcut(0:n+1), sort_idx(n)
|
||||
integer :: tmp, warp(2,0:n+1), ni
|
||||
|
||||
|
||||
ASSERT (Nint > 0)
|
||||
ASSERT (Nint == N_int)
|
||||
ASSERT (n>0)
|
||||
PROVIDE ref_bitmask_energy
|
||||
!$OMP PARALLEL DEFAULT(NONE) &
|
||||
!$OMP PRIVATE(i,hij,j,k,idx,jj,vt) &
|
||||
!$OMP SHARED(n,H_jj,u_0,keys_tmp,Nint,v_0,davidson_threshold)
|
||||
!$OMP PRIVATE(i,hij,j,k,idx,jj,vt,ii,warp,tmp,sh) &
|
||||
!$OMP SHARED(n,H_jj,u_0,keys_tmp,Nint,v_0,davidson_threshold,shortcut,sort_idx)
|
||||
allocate(idx(0:n), vt(n))
|
||||
Vt = 0.d0
|
||||
v_0 = 0.d0
|
||||
!$OMP DO SCHEDULE(guided)
|
||||
do i=1,n
|
||||
idx(0) = i
|
||||
call filter_connected_davidson(keys_tmp,keys_tmp(1,1,i),Nint,i-1,idx)
|
||||
do jj=1,idx(0)
|
||||
j = idx(jj)
|
||||
if ( dabs(u_0(j)) + dabs(u_0(i)) > davidson_threshold ) then
|
||||
call i_H_j(keys_tmp(1,1,j),keys_tmp(1,1,i),Nint,hij)
|
||||
vt (i) = vt (i) + hij*u_0(j)
|
||||
vt (j) = vt (j) + hij*u_0(i)
|
||||
endif
|
||||
|
||||
|
||||
do sh=1,shortcut(0)
|
||||
warp(1,0) = 0
|
||||
do ii=1,sh!shortcut(0)
|
||||
tmp = 0
|
||||
do ni=1,Nint
|
||||
tmp = popcnt(xor(keys_tmp(ni,1, shortcut(ii)), keys_tmp(ni,1,shortcut(sh))))
|
||||
end do
|
||||
if(tmp <= 4) then
|
||||
warp(1,0) = warp(1,0) + 1
|
||||
warp(1,warp(1,0)) = shortcut(ii)
|
||||
warp(2,warp(1,0)) = shortcut(ii+1)-1
|
||||
end if
|
||||
end do
|
||||
|
||||
|
||||
do ii=shortcut(sh),shortcut(sh+1)-1
|
||||
idx(0) = ii
|
||||
|
||||
call filter_connected_davidson_warp(keys_tmp,warp,keys_tmp(1,1,ii),Nint,ii-1,idx)
|
||||
i = sort_idx(ii)
|
||||
|
||||
do jj=1,idx(0)
|
||||
j = sort_idx(idx(jj))
|
||||
if ( dabs(u_0(j)) + dabs(u_0(i)) > davidson_threshold ) then
|
||||
call i_H_j(keys_tmp(1,1,idx(jj)),keys_tmp(1,1,ii),Nint,hij)
|
||||
vt (i) = vt (i) + hij*u_0(j)
|
||||
vt (j) = vt (j) + hij*u_0(i)
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
|
|
@ -1267,7 +1339,7 @@ subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint)
|
|||
deallocate(idx,vt)
|
||||
!$OMP END PARALLEL
|
||||
do i=1,n
|
||||
v_0(i) += H_jj(i) * u_0(i)
|
||||
v_0(i) += H_jj(i) * u_0(i)
|
||||
enddo
|
||||
end
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user