mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-24 21:41:46 +02:00
commit
2b1c8cd5d8
@ -137,6 +137,10 @@ interface: ezfio
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#FAQ
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### Opam error: cryptokit
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You need to install `gmp-dev`.
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### Error: ezfio_* is already defined.
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#### Why ?
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32
plugins/All_singles/.gitignore
vendored
Normal file
32
plugins/All_singles/.gitignore
vendored
Normal file
@ -0,0 +1,32 @@
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# Automatically created by $QP_ROOT/scripts/module/module_handler.py
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.ninja_deps
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.ninja_log
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AO_Basis
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Bitmask
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Davidson
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Determinants
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Electrons
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Ezfio_files
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Generators_restart
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Hartree_Fock
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IRPF90_man
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IRPF90_temp
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Integrals_Bielec
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Integrals_Monoelec
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MOGuess
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MO_Basis
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Makefile
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Makefile.depend
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Nuclei
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Perturbation
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Properties
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Pseudo
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Selectors_no_sorted
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Utils
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ZMQ
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all_1h_1p
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all_singles
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ezfio_interface.irp.f
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irpf90.make
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irpf90_entities
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tags
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@ -15,6 +15,7 @@ Needed Modules
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* `Properties <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties>`_
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* `Selectors_no_sorted <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted>`_
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* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
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* `Davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson>`_
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Documentation
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=============
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0
plugins/All_singles/tree_dependency.png
Normal file
0
plugins/All_singles/tree_dependency.png
Normal file
1
plugins/CAS_SD/.gitignore
vendored
1
plugins/CAS_SD/.gitignore
vendored
@ -3,6 +3,7 @@
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.ninja_log
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AO_Basis
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Bitmask
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Davidson
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Determinants
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Electrons
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Ezfio_files
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@ -107,6 +107,7 @@ Needed Modules
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* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation>`_
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* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full>`_
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* `Generators_CAS <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_CAS>`_
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* `Davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson>`_
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Documentation
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=============
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@ -193,31 +194,6 @@ h_apply_cas_s_selected_monoexc
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Assume N_int is already provided.
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h_apply_cas_s_selected_no_skip
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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_s_selected_no_skip_diexc
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Undocumented
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h_apply_cas_s_selected_no_skip_diexcorg
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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_s_selected_no_skip_diexcp
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Undocumented
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h_apply_cas_s_selected_no_skip_monoexc
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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
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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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2
plugins/Full_CI/.gitignore
vendored
2
plugins/Full_CI/.gitignore
vendored
@ -3,6 +3,7 @@
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.ninja_log
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AO_Basis
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Bitmask
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Davidson
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Determinants
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Electrons
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Ezfio_files
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@ -28,7 +29,6 @@ full_ci
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full_ci_no_skip
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irpf90.make
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irpf90_entities
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micro_pt2
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tags
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target_pt2
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var_pt2_ratio
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@ -16,6 +16,7 @@ Needed Modules
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* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation>`_
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* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full>`_
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* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full>`_
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* `Davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson>`_
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Documentation
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=============
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@ -77,6 +78,31 @@ h_apply_fci_monoexc
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Assume N_int is already provided.
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h_apply_fci_no_selection
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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_selection_diexc
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Undocumented
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h_apply_fci_no_selection_diexcorg
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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_selection_diexcp
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Undocumented
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h_apply_fci_no_selection_monoexc
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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
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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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@ -144,118 +170,6 @@ h_apply_fci_pt2_slave_tcp
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Computes a buffer over the network
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h_apply_pt2_mono_delta_rho
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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
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Undocumented
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h_apply_pt2_mono_delta_rho_diexcorg
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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_diexcp
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Undocumented
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h_apply_pt2_mono_delta_rho_monoexc
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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
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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
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Undocumented
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h_apply_pt2_mono_di_delta_rho_diexcorg
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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_diexcp
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Undocumented
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h_apply_pt2_mono_di_delta_rho_monoexc
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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
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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
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Undocumented
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h_apply_select_mono_delta_rho_diexcorg
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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_diexcp
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Undocumented
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h_apply_select_mono_delta_rho_monoexc
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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
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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
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Undocumented
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h_apply_select_mono_di_delta_rho_diexcorg
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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_diexcp
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Undocumented
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h_apply_select_mono_di_delta_rho_monoexc
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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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`micro_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/micro_pt2.irp.f#L1>`_
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Helper program to compute the PT2 in distributed mode.
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`provide_everything <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/micro_pt2.irp.f#L15>`_
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Undocumented
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`run_wf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/micro_pt2.irp.f#L19>`_
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Undocumented
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`var_pt2_ratio_run <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/var_pt2_ratio.irp.f#L1>`_
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Undocumented
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34
plugins/Full_CI_ZMQ/.gitignore
vendored
Normal file
34
plugins/Full_CI_ZMQ/.gitignore
vendored
Normal file
@ -0,0 +1,34 @@
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# Automatically created by $QP_ROOT/scripts/module/module_handler.py
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.ninja_deps
|
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.ninja_log
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AO_Basis
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Bitmask
|
||||
Davidson
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||||
Determinants
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Electrons
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Ezfio_files
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Full_CI
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||||
Generators_full
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||||
Hartree_Fock
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IRPF90_man
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IRPF90_temp
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Integrals_Bielec
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Integrals_Monoelec
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MOGuess
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||||
MO_Basis
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Makefile
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Makefile.depend
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Nuclei
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||||
Perturbation
|
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Properties
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||||
Pseudo
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||||
Selectors_full
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Utils
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ZMQ
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ezfio_interface.irp.f
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fci_zmq
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irpf90.make
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||||
irpf90_entities
|
||||
selection_davidson_slave
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||||
selection_slave
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tags
|
461
plugins/Full_CI_ZMQ/README.rst
Normal file
461
plugins/Full_CI_ZMQ/README.rst
Normal file
@ -0,0 +1,461 @@
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||||
Needed Modules
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||||
==============
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||||
.. Do not edit this section It was auto-generated
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.. by the `update_README.py` script.
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||||
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||||
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||||
.. image:: tree_dependency.png
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||||
|
||||
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation>`_
|
||||
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full>`_
|
||||
* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full>`_
|
||||
* `ZMQ <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ>`_
|
||||
* `Full_CI <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI>`_
|
||||
|
||||
Documentation
|
||||
=============
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
|
||||
`add_task_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L677>`_
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||||
Get a task from the task server
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||||
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||||
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||||
`add_to_selection_buffer <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_buffer.irp.f#L19>`_
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||||
Undocumented
|
||||
|
||||
|
||||
`assert <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L25>`_
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||||
Undocumented
|
||||
|
||||
|
||||
`connect_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L594>`_
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||||
Connect to the task server and obtain the worker ID
|
||||
|
||||
|
||||
`create_selection_buffer <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_buffer.irp.f#L2>`_
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||||
Undocumented
|
||||
|
||||
|
||||
`disconnect_from_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L637>`_
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||||
Disconnect from the task server
|
||||
|
||||
|
||||
`end_parallel_job <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L559>`_
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||||
End a new parallel job with name 'name'. The slave tasks execute subroutine 'slave'
|
||||
|
||||
|
||||
`end_zmq_pair_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L419>`_
|
||||
Terminate socket on which the results are sent.
|
||||
|
||||
|
||||
`end_zmq_pull_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L437>`_
|
||||
Terminate socket on which the results are sent.
|
||||
|
||||
|
||||
`end_zmq_push_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L456>`_
|
||||
Terminate socket on which the results are sent.
|
||||
|
||||
|
||||
`end_zmq_sub_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L401>`_
|
||||
Terminate socket on which the results are sent.
|
||||
|
||||
|
||||
`end_zmq_to_qp_run_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L790>`_
|
||||
Terminate the socket from the application to qp_run
|
||||
|
||||
|
||||
`fci_zmq <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/fci_zmq.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`fill_buffer_double <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L156>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`fill_buffer_single <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_single.irp.f#L60>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`full_ci <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/full_ci_no_skip.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`get_d0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L582>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`get_d1 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L413>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`get_d2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L295>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`get_m0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_single.irp.f#L279>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`get_m1 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_single.irp.f#L217>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`get_m2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_single.irp.f#L158>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`get_mask_phase <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L36>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`get_phase_bi <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L87>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`get_task_from_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L737>`_
|
||||
Get a task from the task server
|
||||
|
||||
|
||||
h_apply_fci
|
||||
Calls H_apply on the HF determinant and selects all connected single and double
|
||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||
|
||||
|
||||
h_apply_fci_diexc
|
||||
Undocumented
|
||||
|
||||
|
||||
h_apply_fci_diexcorg
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
h_apply_fci_diexcp
|
||||
Undocumented
|
||||
|
||||
|
||||
h_apply_fci_mono
|
||||
Calls H_apply on the HF determinant and selects all connected single and double
|
||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||
|
||||
|
||||
h_apply_fci_mono_diexc
|
||||
Undocumented
|
||||
|
||||
|
||||
h_apply_fci_mono_diexcorg
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
h_apply_fci_mono_diexcp
|
||||
Undocumented
|
||||
|
||||
|
||||
h_apply_fci_mono_monoexc
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
h_apply_fci_monoexc
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
h_apply_fci_no_selection
|
||||
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_selection_diexc
|
||||
Undocumented
|
||||
|
||||
|
||||
h_apply_fci_no_selection_diexcorg
|
||||
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_selection_diexcp
|
||||
Undocumented
|
||||
|
||||
|
||||
h_apply_fci_no_selection_monoexc
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
h_apply_fci_no_skip
|
||||
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
|
||||
Undocumented
|
||||
|
||||
|
||||
h_apply_fci_no_skip_diexcorg
|
||||
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
|
||||
Undocumented
|
||||
|
||||
|
||||
h_apply_fci_no_skip_monoexc
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
h_apply_fci_pt2
|
||||
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_collector
|
||||
Collects results from the selection in an array of generators
|
||||
|
||||
|
||||
h_apply_fci_pt2_diexc
|
||||
Undocumented
|
||||
|
||||
|
||||
h_apply_fci_pt2_diexcorg
|
||||
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
|
||||
Undocumented
|
||||
|
||||
|
||||
h_apply_fci_pt2_monoexc
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
h_apply_fci_pt2_slave
|
||||
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_slave_inproc
|
||||
Computes a buffer using threads
|
||||
|
||||
|
||||
h_apply_fci_pt2_slave_tcp
|
||||
Computes a buffer over the network
|
||||
|
||||
|
||||
`integral8 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L4>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`new_parallel_job <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L490>`_
|
||||
Start a new parallel job with name 'name'. The slave tasks execute subroutine 'slave'
|
||||
|
||||
|
||||
`new_zmq_pair_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L164>`_
|
||||
Socket on which the collector and the main communicate
|
||||
|
||||
|
||||
`new_zmq_pull_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L224>`_
|
||||
Socket on which the results are sent. If thread is 1, use inproc
|
||||
|
||||
|
||||
`new_zmq_push_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L300>`_
|
||||
Socket on which the results are sent. If thread is 1, use inproc
|
||||
|
||||
|
||||
`new_zmq_sub_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L360>`_
|
||||
Socket to read the state published by the Task server
|
||||
|
||||
|
||||
`new_zmq_to_qp_run_socket <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L126>`_
|
||||
Socket on which the qp_run process replies
|
||||
|
||||
|
||||
`past_d1 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L642>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`past_d2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L658>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`provide_everything <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_slave.irp.f#L14>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`psi_phasemask <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L14>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`pull_selection_results <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/run_selection_slave.irp.f#L122>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`push_selection_results <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/run_selection_slave.irp.f#L87>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`qp_run_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L19>`_
|
||||
Address of the qp_run socket
|
||||
Example : tcp://130.120.229.139:12345
|
||||
|
||||
|
||||
`reset_zmq_addresses <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L67>`_
|
||||
Socket which pulls the results (2)
|
||||
|
||||
|
||||
`run_selection_slave <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/run_selection_slave.irp.f#L2>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`run_wf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_slave.irp.f#L19>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`select_connected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection.irp.f#L58>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`select_doubles <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L2>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`select_singles <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_single.irp.f#L3>`_
|
||||
Select determinants connected to i_det by H
|
||||
|
||||
|
||||
`selection_collector <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/fci_zmq.irp.f#L167>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`selection_slave <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_slave.irp.f#L1>`_
|
||||
Helper program to compute the PT2 in distributed mode.
|
||||
|
||||
|
||||
`selection_slave_inproc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/fci_zmq.irp.f#L160>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`selection_slave_tcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_slave.irp.f#L86>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`sort_selection_buffer <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_buffer.irp.f#L39>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`splash_p <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_single.irp.f#L107>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`splash_pq <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L221>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`spot_hasbeen <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_single.irp.f#L305>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`spot_isinwf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_double.irp.f#L684>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`switch_qp_run_to_master <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L84>`_
|
||||
Address of the master qp_run socket
|
||||
Example : tcp://130.120.229.139:12345
|
||||
|
||||
|
||||
`task_done_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L708>`_
|
||||
Get a task from the task server
|
||||
|
||||
|
||||
`update_energy <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/selection_slave.irp.f#L63>`_
|
||||
Update energy when it is received from ZMQ
|
||||
|
||||
|
||||
`var_pt2_ratio_run <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/var_pt2_ratio.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`wait_for_next_state <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L855>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`wait_for_state <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L879>`_
|
||||
Wait for the ZMQ state to be ready
|
||||
|
||||
|
||||
`wait_for_states <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L907>`_
|
||||
Wait for the ZMQ state to be ready
|
||||
|
||||
|
||||
`zmq_context <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L8>`_
|
||||
Context for the ZeroMQ library
|
||||
|
||||
|
||||
`zmq_delete_task <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L813>`_
|
||||
When a task is done, it has to be removed from the list of tasks on the qp_run
|
||||
queue. This guarantees that the results have been received in the pull.
|
||||
|
||||
|
||||
`zmq_port <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L113>`_
|
||||
Return the value of the ZMQ port from the corresponding integer
|
||||
|
||||
|
||||
`zmq_port_start <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L20>`_
|
||||
Address of the qp_run socket
|
||||
Example : tcp://130.120.229.139:12345
|
||||
|
||||
|
||||
`zmq_selection <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/fci_zmq.irp.f#L109>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`zmq_set_running <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L530>`_
|
||||
Set the job to Running in QP-run
|
||||
|
||||
|
||||
`zmq_socket_pair_inproc_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L45>`_
|
||||
Socket which pulls the results (2)
|
||||
|
||||
|
||||
`zmq_socket_pull_inproc_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L47>`_
|
||||
Socket which pulls the results (2)
|
||||
|
||||
|
||||
`zmq_socket_pull_tcp_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L44>`_
|
||||
Socket which pulls the results (2)
|
||||
|
||||
|
||||
`zmq_socket_push_inproc_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L48>`_
|
||||
Socket which pulls the results (2)
|
||||
|
||||
|
||||
`zmq_socket_push_tcp_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L46>`_
|
||||
Socket which pulls the results (2)
|
||||
|
||||
|
||||
`zmq_socket_sub_tcp_address <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L49>`_
|
||||
Socket which pulls the results (2)
|
||||
|
||||
|
||||
`zmq_state <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI_ZMQ/utils.irp.f#L482>`_
|
||||
Threads executing work through the ZeroMQ interface
|
||||
|
0
plugins/Full_CI_ZMQ/tree_dependency.png
Normal file
0
plugins/Full_CI_ZMQ/tree_dependency.png
Normal file
@ -33,7 +33,7 @@ Documentation
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
|
||||
`degree_max_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L43>`_
|
||||
`degree_max_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L45>`_
|
||||
Max degree of excitation (respect to HF) of the generators
|
||||
|
||||
|
||||
@ -52,10 +52,10 @@ Documentation
|
||||
Hartree-Fock determinant
|
||||
|
||||
|
||||
`select_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L66>`_
|
||||
`select_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L68>`_
|
||||
Memo to skip useless selectors
|
||||
|
||||
|
||||
`size_select_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L58>`_
|
||||
`size_select_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L60>`_
|
||||
Size of the select_max array
|
||||
|
||||
|
0
plugins/Generators_restart/tree_dependency.png
Normal file
0
plugins/Generators_restart/tree_dependency.png
Normal file
@ -67,11 +67,11 @@ Documentation
|
||||
Alpha Fock matrix in AO basis set
|
||||
|
||||
|
||||
`fock_matrix_alpha_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L268>`_
|
||||
`fock_matrix_alpha_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L269>`_
|
||||
Fock matrix on the MO basis
|
||||
|
||||
|
||||
`fock_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L326>`_
|
||||
`fock_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L327>`_
|
||||
Fock matrix in AO basis set
|
||||
|
||||
|
||||
@ -79,7 +79,7 @@ Documentation
|
||||
Alpha Fock matrix in AO basis set
|
||||
|
||||
|
||||
`fock_matrix_beta_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L288>`_
|
||||
`fock_matrix_beta_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L289>`_
|
||||
Fock matrix on the MO basis
|
||||
|
||||
|
||||
@ -115,7 +115,7 @@ Documentation
|
||||
.br
|
||||
|
||||
|
||||
`fock_mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L388>`_
|
||||
`fock_mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L389>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
@ -135,7 +135,7 @@ Documentation
|
||||
S^-1 Beta density matrix in the AO basis x S^-1
|
||||
|
||||
|
||||
`hf_energy <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L307>`_
|
||||
`hf_energy <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L308>`_
|
||||
Hartree-Fock energy
|
||||
|
||||
|
||||
|
1
plugins/MRCC_Utils/.gitignore
vendored
1
plugins/MRCC_Utils/.gitignore
vendored
@ -3,6 +3,7 @@
|
||||
.ninja_log
|
||||
AO_Basis
|
||||
Bitmask
|
||||
Davidson
|
||||
Determinants
|
||||
Electrons
|
||||
Ezfio_files
|
||||
|
@ -36,11 +36,19 @@ Documentation
|
||||
Compute 1st dimension such that it is aligned for vectorization.
|
||||
|
||||
|
||||
`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L283>`_
|
||||
`apply_hole_local <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1282>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`apply_particle_local <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1319>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L320>`_
|
||||
Apply the rotation found by find_rotation
|
||||
|
||||
|
||||
`approx_dble <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L382>`_
|
||||
`approx_dble <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L371>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
@ -63,23 +71,23 @@ Documentation
|
||||
Binomial coefficients
|
||||
|
||||
|
||||
`ci_eigenvectors_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L105>`_
|
||||
Eigenvectors/values of the CI matrix
|
||||
`ci_eigenvectors_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L120>`_
|
||||
Eigenvectors/values of the dressed CI matrix
|
||||
|
||||
|
||||
`ci_eigenvectors_s2_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L106>`_
|
||||
Eigenvectors/values of the CI matrix
|
||||
`ci_eigenvectors_s2_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L121>`_
|
||||
Eigenvectors/values of the dressed CI matrix
|
||||
|
||||
|
||||
`ci_electronic_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L104>`_
|
||||
Eigenvectors/values of the CI matrix
|
||||
`ci_electronic_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L119>`_
|
||||
Eigenvectors/values of the dressed CI matrix
|
||||
|
||||
|
||||
`ci_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L171>`_
|
||||
`ci_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L247>`_
|
||||
N_states lowest eigenvalues of the dressed CI matrix
|
||||
|
||||
|
||||
`davidson_diag_hjj_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L59>`_
|
||||
`davidson_diag_hjj_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L57>`_
|
||||
Davidson diagonalization with specific diagonal elements of the H matrix
|
||||
.br
|
||||
H_jj : specific diagonal H matrix elements to diagonalize de Davidson
|
||||
@ -95,12 +103,39 @@ Documentation
|
||||
.br
|
||||
N_st : Number of eigenstates
|
||||
.br
|
||||
N_st_diag : Number of states in which H is diagonalized
|
||||
.br
|
||||
iunit : Unit for the I/O
|
||||
.br
|
||||
Initial guess vectors are not necessarily orthonormal
|
||||
|
||||
|
||||
`davidson_diag_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L4>`_
|
||||
`davidson_diag_hjj_sjj_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L610>`_
|
||||
Davidson diagonalization with specific diagonal elements of the H matrix
|
||||
.br
|
||||
H_jj : specific diagonal H matrix elements to diagonalize de Davidson
|
||||
.br
|
||||
S2_jj : specific diagonal S^2 matrix elements
|
||||
.br
|
||||
dets_in : bitmasks corresponding to determinants
|
||||
.br
|
||||
u_in : guess coefficients on the various states. Overwritten
|
||||
on exit
|
||||
.br
|
||||
dim_in : leftmost dimension of u_in
|
||||
.br
|
||||
sze : Number of determinants
|
||||
.br
|
||||
N_st : Number of eigenstates
|
||||
.br
|
||||
N_st_diag : Number of states in which H is diagonalized. Assumed > sze
|
||||
.br
|
||||
iunit : Unit for the I/O
|
||||
.br
|
||||
Initial guess vectors are not necessarily orthonormal
|
||||
|
||||
|
||||
`davidson_diag_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L1>`_
|
||||
Davidson diagonalization.
|
||||
.br
|
||||
dets_in : bitmasks corresponding to determinants
|
||||
@ -119,19 +154,38 @@ Documentation
|
||||
Initial guess vectors are not necessarily orthonormal
|
||||
|
||||
|
||||
`dble_fact <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L138>`_
|
||||
`davidson_diag_mrcc_hs2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L552>`_
|
||||
Davidson diagonalization.
|
||||
.br
|
||||
dets_in : bitmasks corresponding to determinants
|
||||
.br
|
||||
u_in : guess coefficients on the various states. Overwritten
|
||||
on exit
|
||||
.br
|
||||
dim_in : leftmost dimension of u_in
|
||||
.br
|
||||
sze : Number of determinants
|
||||
.br
|
||||
N_st : Number of eigenstates
|
||||
.br
|
||||
iunit : Unit number for the I/O
|
||||
.br
|
||||
Initial guess vectors are not necessarily orthonormal
|
||||
|
||||
|
||||
`dble_fact <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L136>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`dble_fact_even <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L155>`_
|
||||
`dble_fact_even <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L153>`_
|
||||
n!!
|
||||
|
||||
|
||||
`dble_fact_odd <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L176>`_
|
||||
`dble_fact_odd <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L197>`_
|
||||
n!!
|
||||
|
||||
|
||||
`dble_logfact <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L210>`_
|
||||
`dble_logfact <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L231>`_
|
||||
n!!
|
||||
|
||||
|
||||
@ -139,19 +193,23 @@ Documentation
|
||||
Undocumented
|
||||
|
||||
|
||||
`delta_ii <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L68>`_
|
||||
Dressing matrix in N_det basis
|
||||
`dec_exc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L532>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`delta_ij <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L67>`_
|
||||
Dressing matrix in N_det basis
|
||||
|
||||
|
||||
`diagonalize_ci_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L186>`_
|
||||
`diagonalize_ci_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L265>`_
|
||||
Replace the coefficients of the CI states by the coefficients of the
|
||||
eigenstates of the CI matrix
|
||||
|
||||
|
||||
`dij <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1092>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`dij_unique <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L617>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`dset_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_216#L27>`_
|
||||
array A has already been sorted, and iorder has contains the new order of
|
||||
elements of A. This subroutine changes the order of x to match the new order of A.
|
||||
@ -170,10 +228,26 @@ Documentation
|
||||
contains the new order of the elements.
|
||||
|
||||
|
||||
`dtranspose <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/transpose.irp.f#L41>`_
|
||||
Transpose input matrix A into output matrix B
|
||||
|
||||
|
||||
`erf0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/need.irp.f#L105>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`exc_inf <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L479>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`exccmp <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1265>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`exceq <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1253>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`f_integral <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/integration.irp.f#L408>`_
|
||||
function that calculates the following integral
|
||||
\int_{\-infty}^{+\infty} x^n \exp(-p x^2) dx
|
||||
@ -183,19 +257,19 @@ Documentation
|
||||
n!
|
||||
|
||||
|
||||
`fact_inv <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L125>`_
|
||||
`fact_inv <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L123>`_
|
||||
1/n!
|
||||
|
||||
|
||||
`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L264>`_
|
||||
`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L301>`_
|
||||
Find A.C = B
|
||||
|
||||
|
||||
`find_triples_and_quadruples <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L315>`_
|
||||
`find_triples_and_quadruples <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L286>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`find_triples_and_quadruples_micro <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L375>`_
|
||||
`find_triples_and_quadruples_micro <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L346>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
@ -221,7 +295,15 @@ Documentation
|
||||
Undocumented
|
||||
|
||||
|
||||
`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L210>`_
|
||||
`get_dij <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1129>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`get_dij_index <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1113>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L247>`_
|
||||
Find C = A^-1
|
||||
|
||||
|
||||
@ -306,11 +388,63 @@ h_apply_mrcc_pt2_monoexc
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_matrix_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L79>`_
|
||||
h_apply_mrcepa_pt2
|
||||
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_mrcepa_pt2_collector
|
||||
Collects results from the selection in an array of generators
|
||||
|
||||
|
||||
h_apply_mrcepa_pt2_diexc
|
||||
Undocumented
|
||||
|
||||
|
||||
h_apply_mrcepa_pt2_diexcorg
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
h_apply_mrcepa_pt2_diexcp
|
||||
Undocumented
|
||||
|
||||
|
||||
h_apply_mrcepa_pt2_monoexc
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
h_apply_mrcepa_pt2_slave
|
||||
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_mrcepa_pt2_slave_inproc
|
||||
Computes a buffer using threads
|
||||
|
||||
|
||||
h_apply_mrcepa_pt2_slave_tcp
|
||||
Computes a buffer over the network
|
||||
|
||||
|
||||
`h_matrix_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L94>`_
|
||||
Dressed H with Delta_ij
|
||||
|
||||
|
||||
`h_u_0_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L367>`_
|
||||
`h_s2_u_0_mrcc_nstates <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L997>`_
|
||||
Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
|
||||
.br
|
||||
n : number of determinants
|
||||
.br
|
||||
H_jj : array of <j|H|j>
|
||||
.br
|
||||
S2_jj : array of <j|S^2|j>
|
||||
|
||||
|
||||
`h_u_0_mrcc_nstates <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L409>`_
|
||||
Computes v_0 = H|u_0>
|
||||
.br
|
||||
n : number of determinants
|
||||
@ -392,7 +526,15 @@ h_apply_mrcc_pt2_monoexc
|
||||
Hermite polynomial
|
||||
|
||||
|
||||
`hij_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L53>`_
|
||||
`hh_exists <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1181>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`hh_shortcut <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1182>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`hij_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L66>`_
|
||||
< ref | H | Non-ref > matrix
|
||||
|
||||
|
||||
@ -523,7 +665,7 @@ h_apply_mrcc_pt2_monoexc
|
||||
to be in integer*8 format
|
||||
|
||||
|
||||
`inv_int <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L257>`_
|
||||
`inv_int <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L278>`_
|
||||
1/i
|
||||
|
||||
|
||||
@ -541,6 +683,10 @@ h_apply_mrcc_pt2_monoexc
|
||||
iradix should be -1 in input.
|
||||
|
||||
|
||||
`is_generable <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L284>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`iset_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_216#L52>`_
|
||||
array A has already been sorted, and iorder has contains the new order of
|
||||
elements of A. This subroutine changes the order of x to match the new order of A.
|
||||
@ -559,15 +705,19 @@ h_apply_mrcc_pt2_monoexc
|
||||
contains the new order of the elements.
|
||||
|
||||
|
||||
`lambda_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1>`_
|
||||
`lambda_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L8>`_
|
||||
cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
|
||||
|
||||
|
||||
`lambda_mrcc_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L2>`_
|
||||
`lambda_mrcc_kept <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L10>`_
|
||||
cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
|
||||
|
||||
|
||||
`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L362>`_
|
||||
`lambda_mrcc_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L9>`_
|
||||
cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
|
||||
|
||||
|
||||
`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L399>`_
|
||||
Diagonalize matrix H
|
||||
.br
|
||||
H is untouched between input and ouptut
|
||||
@ -578,7 +728,7 @@ h_apply_mrcc_pt2_monoexc
|
||||
.br
|
||||
|
||||
|
||||
`lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L425>`_
|
||||
`lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L462>`_
|
||||
Diagonalize matrix H
|
||||
.br
|
||||
H is untouched between input and ouptut
|
||||
@ -589,7 +739,7 @@ h_apply_mrcc_pt2_monoexc
|
||||
.br
|
||||
|
||||
|
||||
`lapack_diagd <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L295>`_
|
||||
`lapack_diagd <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L332>`_
|
||||
Diagonalize matrix H
|
||||
.br
|
||||
H is untouched between input and ouptut
|
||||
@ -600,7 +750,7 @@ h_apply_mrcc_pt2_monoexc
|
||||
.br
|
||||
|
||||
|
||||
`lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L491>`_
|
||||
`lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L528>`_
|
||||
Diagonalize matrix H
|
||||
.br
|
||||
H is untouched between input and ouptut
|
||||
@ -611,19 +761,27 @@ h_apply_mrcc_pt2_monoexc
|
||||
.br
|
||||
|
||||
|
||||
`logfact <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L93>`_
|
||||
`logfact <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L91>`_
|
||||
n!
|
||||
|
||||
|
||||
`lowercase <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L406>`_
|
||||
`lowercase <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L395>`_
|
||||
Transform to lower case
|
||||
|
||||
|
||||
`map_load_from_disk <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/map_functions.irp.f#L70>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`map_save_to_disk <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/map_functions.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`mrcc_dress <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L17>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`mrcc_iterations <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_general.irp.f#L7>`_
|
||||
`mrmode <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L3>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
@ -632,12 +790,24 @@ h_apply_mrcc_pt2_monoexc
|
||||
D(t) =! D(t) +( B(t)*C(t))
|
||||
|
||||
|
||||
`normalize <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L358>`_
|
||||
`n_ex_exists <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L575>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`n_hh_exists <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L573>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`n_pp_exists <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L574>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`normalize <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L348>`_
|
||||
Normalizes vector u
|
||||
u is expected to be aligned in memory.
|
||||
|
||||
|
||||
`nproc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L283>`_
|
||||
`nproc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L304>`_
|
||||
Number of current OpenMP threads
|
||||
|
||||
|
||||
@ -659,7 +829,7 @@ h_apply_mrcc_pt2_monoexc
|
||||
.br
|
||||
|
||||
|
||||
`ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L128>`_
|
||||
`ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L162>`_
|
||||
Compute C_new=C_old.S^-1/2 orthogonalization.
|
||||
.br
|
||||
overlap : overlap matrix
|
||||
@ -677,6 +847,19 @@ h_apply_mrcc_pt2_monoexc
|
||||
.br
|
||||
|
||||
|
||||
`ortho_qr <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L128>`_
|
||||
Orthogonalization using Q.R factorization
|
||||
.br
|
||||
A : matrix to orthogonalize
|
||||
.br
|
||||
LDA : leftmost dimension of A
|
||||
.br
|
||||
n : Number of rows of A
|
||||
.br
|
||||
m : Number of columns of A
|
||||
.br
|
||||
|
||||
|
||||
`overlap_a_b_c <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/one_e_integration.irp.f#L35>`_
|
||||
Undocumented
|
||||
|
||||
@ -707,6 +890,10 @@ h_apply_mrcc_pt2_monoexc
|
||||
Undocumented
|
||||
|
||||
|
||||
`pp_exists <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1183>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`progress_active <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/progress.irp.f#L29>`_
|
||||
Current status for displaying progress bars. Global variable.
|
||||
|
||||
@ -727,6 +914,14 @@ h_apply_mrcc_pt2_monoexc
|
||||
Current status for displaying progress bars. Global variable.
|
||||
|
||||
|
||||
`psi_non_ref_sorted <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L609>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`psi_non_ref_sorted_idx <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L610>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`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
|
||||
|
||||
@ -735,6 +930,10 @@ h_apply_mrcc_pt2_monoexc
|
||||
Recenter two polynomials
|
||||
|
||||
|
||||
`rho_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L618>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`rint <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/integration.irp.f#L436>`_
|
||||
.. math::
|
||||
.br
|
||||
@ -762,10 +961,6 @@ h_apply_mrcc_pt2_monoexc
|
||||
Undocumented
|
||||
|
||||
|
||||
`run_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_general.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`run_progress <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/progress.irp.f#L45>`_
|
||||
Display a progress bar with documentation of what is happening
|
||||
|
||||
@ -774,7 +969,15 @@ h_apply_mrcc_pt2_monoexc
|
||||
Undocumented
|
||||
|
||||
|
||||
`set_generators_bitmasks_as_holes_and_particles <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_general.irp.f#L59>`_
|
||||
`searchdet <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L337>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`searchexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L388>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`set_generators_bitmasks_as_holes_and_particles <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_general.irp.f#L2>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
@ -790,7 +993,7 @@ h_apply_mrcc_pt2_monoexc
|
||||
to be in integer*8 format
|
||||
|
||||
|
||||
`set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L548>`_
|
||||
`set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L585>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
@ -800,6 +1003,14 @@ h_apply_mrcc_pt2_monoexc
|
||||
contains the new order of the elements.
|
||||
|
||||
|
||||
`sort_det <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L417>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`sort_exc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L453>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`start_progress <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/progress.irp.f#L1>`_
|
||||
Starts the progress bar
|
||||
|
||||
@ -817,18 +1028,37 @@ h_apply_mrcc_pt2_monoexc
|
||||
.br
|
||||
|
||||
|
||||
`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L326>`_
|
||||
`tamise_exc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L495>`_
|
||||
Uncodumented : TODO
|
||||
|
||||
|
||||
`transpose <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/transpose.irp.f#L2>`_
|
||||
Transpose input matrix A into output matrix B
|
||||
|
||||
|
||||
`u_0_h_u_0_mrcc_nstates <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L374>`_
|
||||
Computes e_0 = <u_0|H|u_0>/<u_0|u_0>
|
||||
.br
|
||||
n : number of determinants
|
||||
.br
|
||||
|
||||
|
||||
`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L334>`_
|
||||
Compute <u|u>
|
||||
|
||||
|
||||
`u_dot_v <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L299>`_
|
||||
`u_dot_v <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L320>`_
|
||||
Compute <u|v>
|
||||
|
||||
|
||||
`wall_time <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L268>`_
|
||||
`unsortedsearchdet <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L368>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`wall_time <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L289>`_
|
||||
The equivalent of cpu_time, but for the wall time.
|
||||
|
||||
|
||||
`write_git_log <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L243>`_
|
||||
`write_git_log <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L264>`_
|
||||
Write the last git commit in file iunit.
|
||||
|
||||
|
@ -88,6 +88,7 @@ Needed Modules
|
||||
|
||||
* `Properties <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties>`_
|
||||
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock>`_
|
||||
* `Davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson>`_
|
||||
|
||||
Documentation
|
||||
=============
|
||||
@ -107,13 +108,13 @@ Documentation
|
||||
Undocumented
|
||||
|
||||
|
||||
perturb_buffer_by_mono_delta_rho_one_point
|
||||
Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply
|
||||
perturb_buffer_by_mono_dipole_moment_z
|
||||
Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
perturb_buffer_by_mono_dipole_moment_z
|
||||
Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
|
||||
perturb_buffer_by_mono_dummy
|
||||
Applly pertubration ``dummy`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
@ -152,13 +153,13 @@ perturb_buffer_by_mono_moller_plesset
|
||||
routine.
|
||||
|
||||
|
||||
perturb_buffer_delta_rho_one_point
|
||||
Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply
|
||||
perturb_buffer_dipole_moment_z
|
||||
Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
perturb_buffer_dipole_moment_z
|
||||
Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
|
||||
perturb_buffer_dummy
|
||||
Applly pertubration ``dummy`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
@ -197,27 +198,6 @@ perturb_buffer_moller_plesset
|
||||
routine.
|
||||
|
||||
|
||||
`pt2_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/delta_rho_perturbation.irp.f#L1>`_
|
||||
compute the perturbatibe contribution to the Integrated Spin density at z = z_one point of one determinant
|
||||
.br
|
||||
for the various n_st states, at various level of theory.
|
||||
.br
|
||||
c_pert(i) = <psi(i)|H|det_pert>/(<psi(i)|H|psi(i)> - <det_pert|H|det_pert>)
|
||||
.br
|
||||
e_2_pert(i) = c_pert(i) * <det_pert|O|psi(i)>
|
||||
.br
|
||||
H_pert_diag(i) = c_pert(i)^2 * <det_pert|O|det_pert>
|
||||
.br
|
||||
To get the contribution of the first order :
|
||||
.br
|
||||
<O_1> = sum(over i) e_2_pert(i)
|
||||
.br
|
||||
To get the contribution of the diagonal elements of the second order :
|
||||
.br
|
||||
[ <O_0> + <O_1> + sum(over i) H_pert_diag(i) ] / [1. + sum(over i) c_pert(i) **2]
|
||||
.br
|
||||
|
||||
|
||||
`pt2_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/dipole_moment.irp.f#L1>`_
|
||||
compute the perturbatibe contribution to the dipole moment of one determinant
|
||||
.br
|
||||
@ -239,7 +219,11 @@ perturb_buffer_moller_plesset
|
||||
.br
|
||||
|
||||
|
||||
`pt2_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_370#L3>`_
|
||||
`pt2_dummy <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_401#L420>`_
|
||||
Dummy perturbation to add all connected determinants.
|
||||
|
||||
|
||||
`pt2_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_401#L3>`_
|
||||
compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
|
||||
.br
|
||||
for the various N_st states.
|
||||
@ -250,7 +234,7 @@ perturb_buffer_moller_plesset
|
||||
.br
|
||||
|
||||
|
||||
`pt2_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_370#L60>`_
|
||||
`pt2_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_401#L60>`_
|
||||
compute the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution
|
||||
.br
|
||||
for the various N_st states.
|
||||
@ -261,7 +245,7 @@ perturb_buffer_moller_plesset
|
||||
.br
|
||||
|
||||
|
||||
`pt2_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_370#L364>`_
|
||||
`pt2_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_401#L364>`_
|
||||
compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
|
||||
.br
|
||||
for the various N_st states, but with the CISD_SC2 energies and coefficients
|
||||
@ -272,7 +256,7 @@ perturb_buffer_moller_plesset
|
||||
.br
|
||||
|
||||
|
||||
`pt2_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_370#L285>`_
|
||||
`pt2_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_401#L285>`_
|
||||
compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
|
||||
.br
|
||||
for the various N_st states,
|
||||
@ -296,7 +280,7 @@ perturb_buffer_moller_plesset
|
||||
H_pert_diag = <HF|H|det_pert> c_pert
|
||||
|
||||
|
||||
`pt2_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_370#L190>`_
|
||||
`pt2_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_401#L190>`_
|
||||
compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
|
||||
.br
|
||||
for the various N_st states,
|
||||
@ -331,12 +315,12 @@ perturb_buffer_moller_plesset
|
||||
.br
|
||||
|
||||
|
||||
`pt2_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/ezfio_interface.irp.f#L28>`_
|
||||
`pt2_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/ezfio_interface.irp.f#L25>`_
|
||||
The selection process stops when the largest PT2 (for all the state) is lower
|
||||
than pt2_max in absolute value
|
||||
|
||||
|
||||
`pt2_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_370#L121>`_
|
||||
`pt2_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pt2_equations.irp.f_template_401#L121>`_
|
||||
compute the standard Moller-Plesset perturbative first order coefficient and second order energetic contribution
|
||||
.br
|
||||
for the various n_st states.
|
||||
@ -368,7 +352,7 @@ perturb_buffer_moller_plesset
|
||||
Threshold to select determinants. Set by selection routines.
|
||||
|
||||
|
||||
`var_pt2_ratio <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/ezfio_interface.irp.f#L51>`_
|
||||
`var_pt2_ratio <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/ezfio_interface.irp.f#L45>`_
|
||||
The selection process stops when the energy ratio variational/(variational+PT2)
|
||||
is equal to var_pt2_ratio
|
||||
|
||||
|
1
plugins/Psiref_CAS/.gitignore
vendored
1
plugins/Psiref_CAS/.gitignore
vendored
@ -3,6 +3,7 @@
|
||||
.ninja_log
|
||||
AO_Basis
|
||||
Bitmask
|
||||
Davidson
|
||||
Determinants
|
||||
Electrons
|
||||
Ezfio_files
|
||||
|
@ -58,6 +58,7 @@ Needed Modules
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `Psiref_Utils <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils>`_
|
||||
* `Davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson>`_
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
@ -154,11 +154,11 @@ Documentation
|
||||
Compute 1st dimension such that it is aligned for vectorization.
|
||||
|
||||
|
||||
`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L283>`_
|
||||
`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L320>`_
|
||||
Apply the rotation found by find_rotation
|
||||
|
||||
|
||||
`approx_dble <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L382>`_
|
||||
`approx_dble <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L371>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
@ -181,19 +181,19 @@ Documentation
|
||||
Binomial coefficients
|
||||
|
||||
|
||||
`dble_fact <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L138>`_
|
||||
`dble_fact <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L136>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`dble_fact_even <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L155>`_
|
||||
`dble_fact_even <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L153>`_
|
||||
n!!
|
||||
|
||||
|
||||
`dble_fact_odd <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L176>`_
|
||||
`dble_fact_odd <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L197>`_
|
||||
n!!
|
||||
|
||||
|
||||
`dble_logfact <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L210>`_
|
||||
`dble_logfact <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L231>`_
|
||||
n!!
|
||||
|
||||
|
||||
@ -219,6 +219,10 @@ Documentation
|
||||
contains the new order of the elements.
|
||||
|
||||
|
||||
`dtranspose <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/transpose.irp.f#L41>`_
|
||||
Transpose input matrix A into output matrix B
|
||||
|
||||
|
||||
`erf0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/need.irp.f#L105>`_
|
||||
Undocumented
|
||||
|
||||
@ -236,11 +240,11 @@ Documentation
|
||||
n!
|
||||
|
||||
|
||||
`fact_inv <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L125>`_
|
||||
`fact_inv <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L123>`_
|
||||
1/n!
|
||||
|
||||
|
||||
`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L264>`_
|
||||
`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L301>`_
|
||||
Find A.C = B
|
||||
|
||||
|
||||
@ -270,7 +274,7 @@ Documentation
|
||||
Returns the index of the determinant in the ``psi_ref_sorted_bit`` array
|
||||
|
||||
|
||||
`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L210>`_
|
||||
`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L247>`_
|
||||
Find C = A^-1
|
||||
|
||||
|
||||
@ -531,7 +535,7 @@ Documentation
|
||||
to be in integer*8 format
|
||||
|
||||
|
||||
`inv_int <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L257>`_
|
||||
`inv_int <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L278>`_
|
||||
1/i
|
||||
|
||||
|
||||
@ -571,7 +575,7 @@ Documentation
|
||||
contains the new order of the elements.
|
||||
|
||||
|
||||
`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L362>`_
|
||||
`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L399>`_
|
||||
Diagonalize matrix H
|
||||
.br
|
||||
H is untouched between input and ouptut
|
||||
@ -582,7 +586,7 @@ Documentation
|
||||
.br
|
||||
|
||||
|
||||
`lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L425>`_
|
||||
`lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L462>`_
|
||||
Diagonalize matrix H
|
||||
.br
|
||||
H is untouched between input and ouptut
|
||||
@ -593,7 +597,7 @@ Documentation
|
||||
.br
|
||||
|
||||
|
||||
`lapack_diagd <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L295>`_
|
||||
`lapack_diagd <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L332>`_
|
||||
Diagonalize matrix H
|
||||
.br
|
||||
H is untouched between input and ouptut
|
||||
@ -604,7 +608,7 @@ Documentation
|
||||
.br
|
||||
|
||||
|
||||
`lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L491>`_
|
||||
`lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L528>`_
|
||||
Diagonalize matrix H
|
||||
.br
|
||||
H is untouched between input and ouptut
|
||||
@ -615,14 +619,22 @@ Documentation
|
||||
.br
|
||||
|
||||
|
||||
`logfact <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L93>`_
|
||||
`logfact <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L91>`_
|
||||
n!
|
||||
|
||||
|
||||
`lowercase <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L406>`_
|
||||
`lowercase <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L395>`_
|
||||
Transform to lower case
|
||||
|
||||
|
||||
`map_load_from_disk <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/map_functions.irp.f#L70>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`map_save_to_disk <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/map_functions.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`multiply_poly <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L264>`_
|
||||
Multiply two polynomials
|
||||
D(t) =! D(t) +( B(t)*C(t))
|
||||
@ -635,12 +647,12 @@ Documentation
|
||||
idx_non_ref_rev gives the reverse.
|
||||
|
||||
|
||||
`normalize <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L358>`_
|
||||
`normalize <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L348>`_
|
||||
Normalizes vector u
|
||||
u is expected to be aligned in memory.
|
||||
|
||||
|
||||
`nproc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L283>`_
|
||||
`nproc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L304>`_
|
||||
Number of current OpenMP threads
|
||||
|
||||
|
||||
@ -662,7 +674,7 @@ Documentation
|
||||
.br
|
||||
|
||||
|
||||
`ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L128>`_
|
||||
`ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L162>`_
|
||||
Compute C_new=C_old.S^-1/2 orthogonalization.
|
||||
.br
|
||||
overlap : overlap matrix
|
||||
@ -680,6 +692,19 @@ Documentation
|
||||
.br
|
||||
|
||||
|
||||
`ortho_qr <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L128>`_
|
||||
Orthogonalization using Q.R factorization
|
||||
.br
|
||||
A : matrix to orthogonalize
|
||||
.br
|
||||
LDA : leftmost dimension of A
|
||||
.br
|
||||
n : Number of rows of A
|
||||
.br
|
||||
m : Number of columns of A
|
||||
.br
|
||||
|
||||
|
||||
`overlap_a_b_c <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/one_e_integration.irp.f#L35>`_
|
||||
Undocumented
|
||||
|
||||
@ -860,7 +885,7 @@ Documentation
|
||||
to be in integer*8 format
|
||||
|
||||
|
||||
`set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L548>`_
|
||||
`set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L585>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
@ -887,18 +912,22 @@ Documentation
|
||||
.br
|
||||
|
||||
|
||||
`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L326>`_
|
||||
`transpose <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/transpose.irp.f#L2>`_
|
||||
Transpose input matrix A into output matrix B
|
||||
|
||||
|
||||
`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L334>`_
|
||||
Compute <u|u>
|
||||
|
||||
|
||||
`u_dot_v <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L299>`_
|
||||
`u_dot_v <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L320>`_
|
||||
Compute <u|v>
|
||||
|
||||
|
||||
`wall_time <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L268>`_
|
||||
`wall_time <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L289>`_
|
||||
The equivalent of cpu_time, but for the wall time.
|
||||
|
||||
|
||||
`write_git_log <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L243>`_
|
||||
`write_git_log <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L264>`_
|
||||
Write the last git commit in file iunit.
|
||||
|
||||
|
@ -161,15 +161,19 @@ Documentation
|
||||
n_double_selectors = number of double excitations in the selectors determinants
|
||||
|
||||
|
||||
`psi_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L30>`_
|
||||
`psi_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L32>`_
|
||||
Determinants on which we apply <i|H|psi> for perturbation.
|
||||
|
||||
|
||||
`psi_selectors_coef <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L31>`_
|
||||
`psi_selectors_coef <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L33>`_
|
||||
Determinants on which we apply <i|H|psi> for perturbation.
|
||||
|
||||
|
||||
`psi_selectors_diag_h_mat <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L51>`_
|
||||
`psi_selectors_coef_transp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L53>`_
|
||||
Transposed psi_selectors
|
||||
|
||||
|
||||
`psi_selectors_diag_h_mat <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L67>`_
|
||||
Diagonal elements of the H matrix for each selectors
|
||||
|
||||
|
||||
@ -177,7 +181,7 @@ Documentation
|
||||
Undocumented
|
||||
|
||||
|
||||
`zmq_get_psi <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/zmq.irp.f#L43>`_
|
||||
`zmq_get_psi <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/zmq.irp.f#L51>`_
|
||||
Get the wave function from the qp_run scheduler
|
||||
|
||||
|
||||
|
0
plugins/Selectors_no_sorted/tree_dependency.png
Normal file
0
plugins/Selectors_no_sorted/tree_dependency.png
Normal file
36
plugins/mrcepa0/.gitignore
vendored
Normal file
36
plugins/mrcepa0/.gitignore
vendored
Normal file
@ -0,0 +1,36 @@
|
||||
# Automatically created by $QP_ROOT/scripts/module/module_handler.py
|
||||
.ninja_deps
|
||||
.ninja_log
|
||||
AO_Basis
|
||||
Bitmask
|
||||
Davidson
|
||||
Determinants
|
||||
Electrons
|
||||
Ezfio_files
|
||||
Generators_full
|
||||
Hartree_Fock
|
||||
IRPF90_man
|
||||
IRPF90_temp
|
||||
Integrals_Bielec
|
||||
Integrals_Monoelec
|
||||
MOGuess
|
||||
MO_Basis
|
||||
MRCC_Utils
|
||||
Makefile
|
||||
Makefile.depend
|
||||
Nuclei
|
||||
Perturbation
|
||||
Properties
|
||||
Pseudo
|
||||
Psiref_CAS
|
||||
Psiref_Utils
|
||||
Selectors_full
|
||||
Utils
|
||||
ZMQ
|
||||
ezfio_interface.irp.f
|
||||
irpf90.make
|
||||
irpf90_entities
|
||||
mrcc
|
||||
mrcepa0
|
||||
mrsc2
|
||||
tags
|
@ -6,7 +6,203 @@ Needed Modules
|
||||
==============
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation>`_
|
||||
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full>`_
|
||||
* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full>`_
|
||||
* `Psiref_CAS <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS>`_
|
||||
* `MRCC_Utils <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils>`_
|
||||
* `ZMQ <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ>`_
|
||||
|
||||
Documentation
|
||||
=============
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
|
||||
`active_sorb <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L371>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`blokmwen <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L375>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`cepa0_shortcut <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L367>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`child_num <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L377>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`delta_cas <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L539>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`delta_ii <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L317>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`delta_ii_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L6>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`delta_ii_old <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L468>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`delta_ij <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L316>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`delta_ij_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L5>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`delta_ij_old <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L467>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`delta_mrcepa0_ii <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L641>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`delta_mrcepa0_ij <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L640>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`delta_sub_ii <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L749>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`delta_sub_ij <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L748>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`det_cepa0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L372>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`det_cepa0_active <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L369>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`det_cepa0_idx <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L368>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`det_ref_active <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L370>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`filter_tq <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L875>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`filter_tq_micro <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L931>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`gethp <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L603>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_ <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L863>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`hp <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L360>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`isincassd <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L571>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`lambda_type <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/ezfio_interface.irp.f#L44>`_
|
||||
lambda type
|
||||
|
||||
|
||||
`linked <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L374>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`mrcc_part_dress <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L55>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`mrcepa0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcepa0.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`mrsc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrsc2.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`mrsc2_dressing_collector <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L375>`_
|
||||
Collects results from the AO integral calculation
|
||||
|
||||
|
||||
`mrsc2_dressing_slave <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L20>`_
|
||||
Task for parallel MR-SC2
|
||||
|
||||
|
||||
`mrsc2_dressing_slave_inproc <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L11>`_
|
||||
Task for parallel MR-SC2
|
||||
|
||||
|
||||
`mrsc2_dressing_slave_tcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L1>`_
|
||||
Task for parallel MR-SC2
|
||||
|
||||
|
||||
`mrsc2sub <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcc.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`n_it_max_dressed_ci <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/ezfio_interface.irp.f#L25>`_
|
||||
Maximum number of dressed CI iterations
|
||||
|
||||
|
||||
`nlink <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L373>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`print_cas_coefs <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcepa0_general.irp.f#L62>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`pull_mrsc2_results <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L308>`_
|
||||
Push integrals in the push socket
|
||||
|
||||
|
||||
`push_mrsc2_results <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing_slave.irp.f#L211>`_
|
||||
Push integrals in the push socket
|
||||
|
||||
|
||||
`run <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcepa0_general.irp.f#L3>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`run_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcepa0_general.irp.f#L191>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`run_pt2_old <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/mrcepa0_general.irp.f#L79>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`searchance <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L376>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`set_det_bit <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/dressing.irp.f#L851>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`thresh_dressed_ci <http://github.com/LCPQ/quantum_package/tree/master/plugins/mrcepa0/ezfio_interface.irp.f#L6>`_
|
||||
Threshold on the convergence of the dressed CI energy
|
||||
|
||||
|
0
plugins/mrcepa0/tree_dependency.png
Normal file
0
plugins/mrcepa0/tree_dependency.png
Normal file
@ -364,10 +364,6 @@ for line_raw in det_without_header.split("\n"):
|
||||
try:
|
||||
float(line)
|
||||
except ValueError:
|
||||
|
||||
print line_raw.strip(), len(line_raw.strip())
|
||||
print l_order_mo, len(l_order_mo)
|
||||
|
||||
line_order = [line_raw[i] for i in l_order_mo]
|
||||
line= "".join([d_rep[x] if x in d_rep else x for x in line_raw])
|
||||
|
||||
|
@ -12,12 +12,10 @@ Option:
|
||||
|
||||
"""
|
||||
|
||||
|
||||
import sys
|
||||
import os
|
||||
from functools import reduce
|
||||
|
||||
|
||||
# ~#~#~#~#~#~#~#~ #
|
||||
# Add to the path #
|
||||
# ~#~#~#~#~#~#~#~ #
|
||||
@ -29,9 +27,9 @@ except:
|
||||
print "Error: QP_ROOT environment variable not found."
|
||||
sys.exit(1)
|
||||
else:
|
||||
sys.path = [QP_ROOT + "/install/EZFIO/Python",
|
||||
QP_ROOT + "/resultsFile",
|
||||
QP_ROOT + "/scripts"] + sys.path
|
||||
sys.path = [ QP_ROOT + "/install/EZFIO/Python",
|
||||
QP_ROOT + "/resultsFile",
|
||||
QP_ROOT + "/scripts"] + sys.path
|
||||
|
||||
# ~#~#~#~#~#~ #
|
||||
# I m p o r t #
|
||||
@ -39,7 +37,6 @@ else:
|
||||
|
||||
from ezfio import ezfio
|
||||
|
||||
|
||||
try:
|
||||
from resultsFile import *
|
||||
except:
|
||||
@ -254,7 +251,7 @@ def write_ezfio(res, filename):
|
||||
for coef in m.vector:
|
||||
MoMatrix.append(coef)
|
||||
|
||||
while len(MoMatrix) < len(MOs[0].vector) ** 2:
|
||||
while len(MoMatrix) < len(MOs[0].vector)**2:
|
||||
MoMatrix.append(0.)
|
||||
|
||||
# ~#~#~#~#~ #
|
||||
@ -273,7 +270,130 @@ def write_ezfio(res, filename):
|
||||
# \_| |___/\___|\__,_|\__,_|\___/
|
||||
#
|
||||
|
||||
ezfio.set_pseudo_do_pseudo(False)
|
||||
# INPUT
|
||||
# {% for lanel,zcore, l_block in l_atom $}
|
||||
# #local l_block l=0}
|
||||
# {label} GEN {zcore} {len(l_block)-1 #lmax_block}
|
||||
# {% for l_param in l_block%}
|
||||
# {len(l_param) # list of parameter aka n_max_bock_max(n)}
|
||||
# {% for coef,n,zeta for l_param}
|
||||
# {coef,n, zeta}
|
||||
|
||||
# OUTPUT
|
||||
|
||||
# Local are 1 array padded by max(n_max_block) when l == 0 (output:k_loc_max)
|
||||
# v_k[n-2][atom] = value
|
||||
|
||||
#No Local are 2 array padded with max of lmax_block when l!=0 (output:lmax+1) and max(n_max_block)whem l !=0 (kmax)
|
||||
# v_kl[l][n-2][atom] = value
|
||||
|
||||
def pad(array, size, value=0):
|
||||
new_array = array
|
||||
for add in xrange(len(array), size):
|
||||
new_array.append(value)
|
||||
|
||||
return new_array
|
||||
|
||||
def parse_str(pseudo_str):
|
||||
'''Return 4d array atom,l,n, attribute (attribute is coef, n, zeta)'''
|
||||
matrix = []
|
||||
array_l_max_block = []
|
||||
array_z_remove = []
|
||||
|
||||
for block in [b for b in pseudo_str.split('\n\n') if b]:
|
||||
#First element is header, the rest are l_param
|
||||
array_party = [i for i in re.split(r"\n\d+\n", block) if i]
|
||||
|
||||
z_remove, l_max_block = map(int, array_party[0].split()[-2:])
|
||||
array_l_max_block.append(l_max_block)
|
||||
array_z_remove.append(z_remove)
|
||||
|
||||
matrix.append([[coef_n_zeta.split()[1:] for coef_n_zeta in l.split('\n')] for l in array_party[1:]])
|
||||
|
||||
return (matrix, array_l_max_block, array_z_remove)
|
||||
|
||||
def get_local_stuff(matrix):
|
||||
|
||||
matrix_local_unpad = [atom[0] for atom in matrix]
|
||||
k_loc_max = max(len(i) for i in matrix_local_unpad)
|
||||
|
||||
matrix_local = [ pad(ll, k_loc_max, [0., 2, 0.]) for ll in matrix_local_unpad]
|
||||
|
||||
m_coef = [[float(i[0]) for i in atom] for atom in matrix_local]
|
||||
m_n = [[int(i[1]) - 2 for i in atom] for atom in matrix_local]
|
||||
m_zeta = [[float(i[2]) for i in atom] for atom in matrix_local]
|
||||
return (k_loc_max, m_coef, m_n, m_zeta)
|
||||
|
||||
def get_non_local_stuff(matrix):
|
||||
|
||||
matrix_unlocal_unpad = [atom[1:] for atom in matrix]
|
||||
l_max_block = max(len(i) for i in matrix_unlocal_unpad)
|
||||
k_max = max([len(item) for row in matrix_unlocal_unpad for item in row])
|
||||
|
||||
matrix_unlocal_semipaded = [[pad(item, k_max, [0., 2, 0.]) for item in row] for row in matrix_unlocal_unpad]
|
||||
|
||||
empty_row = [[0., 2, 0.] for k in range(l_max_block)]
|
||||
matrix_unlocal = [ pad(ll, l_max_block, empty_row) for ll in matrix_unlocal_semipaded ]
|
||||
|
||||
m_coef_noloc = [[[float(k[0]) for k in j] for j in i] for i in matrix_unlocal]
|
||||
m_n_noloc = [[[int(k[1]) - 2 for k in j] for j in i] for i in matrix_unlocal]
|
||||
m_zeta_noloc = [[[float(k[2]) for k in j] for j in i] for i in matrix_unlocal]
|
||||
|
||||
return (l_max_block, k_max, m_coef_noloc, m_n_noloc, m_zeta_noloc)
|
||||
|
||||
try:
|
||||
pseudo_str = res_file.get_pseudo()
|
||||
matrix, array_l_max_block, array_z_remove = parse_str(pseudo_str)
|
||||
except:
|
||||
ezfio.set_pseudo_do_pseudo(False)
|
||||
else:
|
||||
ezfio.set_pseudo_do_pseudo(True)
|
||||
|
||||
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
|
||||
# Z _ e f f , a l p h a / b e t a _ e l e c #
|
||||
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
|
||||
|
||||
ezfio.pseudo_charge_remove = array_z_remove
|
||||
ezfio.nuclei_nucl_charge = [
|
||||
i - j for i, j in zip(ezfio.nuclei_nucl_charge, array_z_remove)
|
||||
]
|
||||
|
||||
import math
|
||||
num_elec = sum(ezfio.nuclei_nucl_charge)
|
||||
|
||||
ezfio.electrons_elec_alpha_num = int(math.ceil(num_elec / 2.))
|
||||
ezfio.electrons_elec_beta_num = int(math.floor(num_elec / 2.))
|
||||
|
||||
# Change all the array 'cause EZFIO
|
||||
# v_kl (v, l) => v_kl(l,v)
|
||||
# v_kl => zip(*_v_kl)
|
||||
# [[7.0, 79.74474797, -49.45159098], [1.0, 5.41040609, -4.60151975]]
|
||||
# [(7.0, 1.0), (79.74474797, 5.41040609), (-49.45159098, -4.60151975)]
|
||||
|
||||
# ~#~#~#~#~ #
|
||||
# L o c a l #
|
||||
# ~#~#~#~#~ #
|
||||
|
||||
klocmax, m_coef, m_n, m_zeta = get_local_stuff(matrix)
|
||||
ezfio.pseudo_pseudo_klocmax = klocmax
|
||||
|
||||
ezfio.pseudo_pseudo_v_k = zip(*m_coef)
|
||||
ezfio.pseudo_pseudo_n_k = zip(*m_n)
|
||||
ezfio.pseudo_pseudo_dz_k = zip(*m_zeta)
|
||||
|
||||
# ~#~#~#~#~#~#~#~#~ #
|
||||
# N o n _ L o c a l #
|
||||
# ~#~#~#~#~#~#~#~#~ #
|
||||
|
||||
l_max_block, k_max, m_coef_noloc, m_n_noloc, m_zeta_noloc = get_non_local_stuff(
|
||||
matrix)
|
||||
|
||||
ezfio.pseudo_pseudo_lmax = l_max_block - 1
|
||||
ezfio.pseudo_pseudo_kmax = k_max
|
||||
|
||||
ezfio.pseudo_pseudo_v_kl = zip(*m_coef_noloc)
|
||||
ezfio.pseudo_pseudo_n_kl = zip(*m_n_noloc)
|
||||
ezfio.pseudo_pseudo_dz_kl = zip(*m_zeta_noloc)
|
||||
|
||||
|
||||
def get_full_path(file_path):
|
||||
@ -282,6 +402,7 @@ def get_full_path(file_path):
|
||||
file_path = os.path.abspath(file_path)
|
||||
return file_path
|
||||
|
||||
|
||||
if __name__ == '__main__':
|
||||
arguments = docopt(__doc__)
|
||||
|
||||
|
@ -133,7 +133,7 @@ Documentation
|
||||
:math:`\int \chi_i(r) \chi_j(r) dr)`
|
||||
|
||||
|
||||
`ao_overlap_abs <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ao_overlap.irp.f#L66>`_
|
||||
`ao_overlap_abs <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ao_overlap.irp.f#L75>`_
|
||||
Overlap between absolute value of atomic basis functions:
|
||||
:math:`\int |\chi_i(r)| |\chi_j(r)| dr)`
|
||||
|
||||
|
322
src/Davidson/README.rst
Normal file
322
src/Davidson/README.rst
Normal file
@ -0,0 +1,322 @@
|
||||
Needed Modules
|
||||
==============
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
||||
|
||||
Documentation
|
||||
=============
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
|
||||
`ci_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L23>`_
|
||||
Eigenvectors/values of the CI matrix
|
||||
|
||||
|
||||
`ci_eigenvectors_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI_mono.irp.f#L2>`_
|
||||
Eigenvectors/values of the CI matrix
|
||||
|
||||
|
||||
`ci_eigenvectors_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L24>`_
|
||||
Eigenvectors/values of the CI matrix
|
||||
|
||||
|
||||
`ci_eigenvectors_s2_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI_mono.irp.f#L3>`_
|
||||
Eigenvectors/values of the CI matrix
|
||||
|
||||
|
||||
`ci_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L22>`_
|
||||
Eigenvectors/values of the CI matrix
|
||||
|
||||
|
||||
`ci_electronic_energy_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI_mono.irp.f#L1>`_
|
||||
Eigenvectors/values of the CI matrix
|
||||
|
||||
|
||||
`ci_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L2>`_
|
||||
N_states lowest eigenvalues of the CI matrix
|
||||
|
||||
|
||||
`dav_det <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L540>`_
|
||||
Temporary arrays for parallel davidson
|
||||
.br
|
||||
Touched in davidson_miniserver_get
|
||||
|
||||
|
||||
`dav_size <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L554>`_
|
||||
Size of the arrays for Davidson
|
||||
.br
|
||||
Touched in davidson_miniserver_get
|
||||
|
||||
|
||||
`dav_ut <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L541>`_
|
||||
Temporary arrays for parallel davidson
|
||||
.br
|
||||
Touched in davidson_miniserver_get
|
||||
|
||||
|
||||
`davidson_add_task <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L175>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`davidson_collect <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L118>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`davidson_collector <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L365>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/parameters.irp.f#L27>`_
|
||||
True if the Davidson algorithm is converged
|
||||
|
||||
|
||||
`davidson_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/parameters.irp.f#L19>`_
|
||||
Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
|
||||
|
||||
|
||||
`davidson_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L1>`_
|
||||
Davidson diagonalization.
|
||||
.br
|
||||
dets_in : bitmasks corresponding to determinants
|
||||
.br
|
||||
u_in : guess coefficients on the various states. Overwritten
|
||||
on exit
|
||||
.br
|
||||
dim_in : leftmost dimension of u_in
|
||||
.br
|
||||
sze : Number of determinants
|
||||
.br
|
||||
N_st : Number of eigenstates
|
||||
.br
|
||||
iunit : Unit number for the I/O
|
||||
.br
|
||||
Initial guess vectors are not necessarily orthonormal
|
||||
|
||||
|
||||
`davidson_diag_hjj <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L273>`_
|
||||
Davidson diagonalization with specific diagonal elements of the H matrix
|
||||
.br
|
||||
H_jj : specific diagonal H matrix elements to diagonalize de Davidson
|
||||
.br
|
||||
dets_in : bitmasks corresponding to determinants
|
||||
.br
|
||||
u_in : guess coefficients on the various states. Overwritten
|
||||
on exit
|
||||
.br
|
||||
dim_in : leftmost dimension of u_in
|
||||
.br
|
||||
sze : Number of determinants
|
||||
.br
|
||||
N_st : Number of eigenstates
|
||||
.br
|
||||
N_st_diag : Number of states in which H is diagonalized
|
||||
.br
|
||||
iunit : Unit for the I/O
|
||||
.br
|
||||
Initial guess vectors are not necessarily orthonormal
|
||||
|
||||
|
||||
`davidson_diag_hjj_sjj <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization_hs2.irp.f#L56>`_
|
||||
Davidson diagonalization with specific diagonal elements of the H matrix
|
||||
.br
|
||||
H_jj : specific diagonal H matrix elements to diagonalize de Davidson
|
||||
.br
|
||||
S2_jj : specific diagonal S^2 matrix elements
|
||||
.br
|
||||
dets_in : bitmasks corresponding to determinants
|
||||
.br
|
||||
u_in : guess coefficients on the various states. Overwritten
|
||||
on exit
|
||||
.br
|
||||
dim_in : leftmost dimension of u_in
|
||||
.br
|
||||
sze : Number of determinants
|
||||
.br
|
||||
N_st : Number of eigenstates
|
||||
.br
|
||||
N_st_diag : Number of states in which H is diagonalized. Assumed > sze
|
||||
.br
|
||||
iunit : Unit for the I/O
|
||||
.br
|
||||
Initial guess vectors are not necessarily orthonormal
|
||||
|
||||
|
||||
`davidson_diag_hs2 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization_hs2.irp.f#L1>`_
|
||||
Davidson diagonalization.
|
||||
.br
|
||||
dets_in : bitmasks corresponding to determinants
|
||||
.br
|
||||
u_in : guess coefficients on the various states. Overwritten
|
||||
on exit
|
||||
.br
|
||||
dim_in : leftmost dimension of u_in
|
||||
.br
|
||||
sze : Number of determinants
|
||||
.br
|
||||
N_st : Number of eigenstates
|
||||
.br
|
||||
iunit : Unit number for the I/O
|
||||
.br
|
||||
Initial guess vectors are not necessarily orthonormal
|
||||
|
||||
|
||||
`davidson_init <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L143>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`davidson_iter_max <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/parameters.irp.f#L1>`_
|
||||
Max number of Davidson iterations
|
||||
|
||||
|
||||
`davidson_miniserver_end <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L495>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`davidson_miniserver_get <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L514>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`davidson_miniserver_run <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L465>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`davidson_process <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L7>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`davidson_pull_results <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L327>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`davidson_push_results <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L289>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`davidson_run <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L420>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`davidson_run_slave <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L207>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`davidson_slave <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_slave.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`davidson_slave_inproc <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L190>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`davidson_slave_tcp <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L198>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`davidson_slave_work <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L242>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`davidson_sze_max <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/parameters.irp.f#L9>`_
|
||||
Max number of Davidson sizes
|
||||
|
||||
|
||||
`det_inf <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L52>`_
|
||||
Ordering function for determinants
|
||||
|
||||
|
||||
`diagonalize_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI.irp.f#L154>`_
|
||||
Replace the coefficients of the CI states by the coefficients of the
|
||||
eigenstates of the CI matrix
|
||||
|
||||
|
||||
`diagonalize_ci_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalize_CI_mono.irp.f#L73>`_
|
||||
Replace the coefficients of the CI states by the coefficients of the
|
||||
eigenstates of the CI matrix
|
||||
|
||||
|
||||
`first_guess <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/guess_lowest_state.irp.f#L1>`_
|
||||
Select all the determinants with the lowest energy as a starting point.
|
||||
|
||||
|
||||
`h_s2_u_0_nstates <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f#L180>`_
|
||||
Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
|
||||
.br
|
||||
n : number of determinants
|
||||
.br
|
||||
H_jj : array of <j|H|j>
|
||||
.br
|
||||
S2_jj : array of <j|S^2|j>
|
||||
|
||||
|
||||
`h_u_0_nstates <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f#L31>`_
|
||||
Computes v_0 = H|u_0>
|
||||
.br
|
||||
n : number of determinants
|
||||
.br
|
||||
H_jj : array of <j|H|j>
|
||||
|
||||
|
||||
`max_blocksize <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L569>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`n_states_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L25>`_
|
||||
n_states_diag
|
||||
|
||||
|
||||
`provide_everything <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_slave.irp.f#L36>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`psi_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f#L171>`_
|
||||
Energy of the current wave function
|
||||
|
||||
|
||||
`shortcut_ <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L565>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`sort_dets_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L219>`_
|
||||
Uncodumented : TODO
|
||||
|
||||
|
||||
`sort_dets_ab_v <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L149>`_
|
||||
Uncodumented : TODO
|
||||
|
||||
|
||||
`sort_dets_ba_v <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L120>`_
|
||||
Uncodumented : TODO
|
||||
|
||||
|
||||
`sort_idx_ <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L568>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`sorted_ <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L567>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`tamiser <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/diagonalization.irp.f#L77>`_
|
||||
Uncodumented : TODO
|
||||
|
||||
|
||||
`threshold_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/ezfio_interface.irp.f#L6>`_
|
||||
Thresholds of Davidson's algorithm
|
||||
|
||||
|
||||
`u_0_h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/u0Hu0.irp.f#L1>`_
|
||||
Computes e_0 = <u_0|H|u_0>/<u_0|u_0>
|
||||
.br
|
||||
n : number of determinants
|
||||
.br
|
||||
|
||||
|
||||
`version_ <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson/davidson_parallel.irp.f#L566>`_
|
||||
Undocumented
|
||||
|
0
src/Davidson/tree_dependency.png
Normal file
0
src/Davidson/tree_dependency.png
Normal file
@ -15,23 +15,31 @@ Documentation
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
|
||||
`a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1458>`_
|
||||
`a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1421>`_
|
||||
Needed for diag_H_mat_elem
|
||||
|
||||
|
||||
`abs_psi_coef_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L392>`_
|
||||
`abs_psi_coef_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L431>`_
|
||||
Max and min values of the coefficients
|
||||
|
||||
|
||||
`abs_psi_coef_min <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L393>`_
|
||||
`abs_psi_coef_min <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L432>`_
|
||||
Max and min values of the coefficients
|
||||
|
||||
|
||||
`ac_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1504>`_
|
||||
`ac_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1467>`_
|
||||
Needed for diag_H_mat_elem
|
||||
|
||||
|
||||
`apply_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1713>`_
|
||||
`apply_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L747>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`apply_hole <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L877>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`apply_holes <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L827>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
@ -39,16 +47,24 @@ Documentation
|
||||
Undocumented
|
||||
|
||||
|
||||
`apply_particle <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L855>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`apply_particles <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L798>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`bi_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ref_bitmask.irp.f#L5>`_
|
||||
Energy of the reference bitmask used in Slater rules
|
||||
|
||||
|
||||
`bitstring_to_list_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L356>`_
|
||||
`bitstring_to_list_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L422>`_
|
||||
Gives the inidices(+1) of the bits set to 1 in the bit string
|
||||
For alpha/beta determinants
|
||||
|
||||
|
||||
`bitstring_to_list_ab_old <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L394>`_
|
||||
`bitstring_to_list_ab_old <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L460>`_
|
||||
Gives the inidices(+1) of the bits set to 1 in the bit string
|
||||
For alpha/beta determinants
|
||||
|
||||
@ -58,72 +74,15 @@ Documentation
|
||||
determinant. F_00 is <i|H|i> = E0.
|
||||
|
||||
|
||||
`ci_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L37>`_
|
||||
Eigenvectors/values of the CI matrix
|
||||
|
||||
|
||||
`ci_eigenvectors_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_mono.irp.f#L2>`_
|
||||
Eigenvectors/values of the CI matrix
|
||||
|
||||
|
||||
`ci_eigenvectors_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L38>`_
|
||||
Eigenvectors/values of the CI matrix
|
||||
|
||||
|
||||
`ci_eigenvectors_s2_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_mono.irp.f#L3>`_
|
||||
Eigenvectors/values of the CI matrix
|
||||
|
||||
|
||||
`ci_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L36>`_
|
||||
Eigenvectors/values of the CI matrix
|
||||
|
||||
|
||||
`ci_electronic_energy_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_mono.irp.f#L1>`_
|
||||
Eigenvectors/values of the CI matrix
|
||||
|
||||
|
||||
`ci_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L18>`_
|
||||
N_states lowest eigenvalues of the CI matrix
|
||||
|
||||
|
||||
`ci_sc2_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L28>`_
|
||||
Eigenvectors/values of the CI matrix
|
||||
|
||||
|
||||
`ci_sc2_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L27>`_
|
||||
Eigenvectors/values of the CI matrix
|
||||
|
||||
|
||||
`ci_sc2_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L1>`_
|
||||
N_states_diag lowest eigenvalues of the CI matrix
|
||||
|
||||
|
||||
`cisd <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/truncate_wf.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`cisd_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/SC2.irp.f#L1>`_
|
||||
CISD+SC2 method :: take off all the disconnected terms of a CISD (selected or not)
|
||||
.br
|
||||
dets_in : bitmasks corresponding to determinants
|
||||
.br
|
||||
u_in : guess coefficients on the various states. Overwritten
|
||||
on exit
|
||||
.br
|
||||
dim_in : leftmost dimension of u_in
|
||||
.br
|
||||
sze : Number of determinants
|
||||
.br
|
||||
N_st : Number of eigenstates
|
||||
.br
|
||||
Initial guess vectors are not necessarily orthonormal
|
||||
|
||||
|
||||
`connected_to_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L226>`_
|
||||
`connected_to_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L245>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`connected_to_ref_by_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L324>`_
|
||||
`connected_to_ref_by_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L345>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
@ -136,11 +95,11 @@ Documentation
|
||||
Undocumented
|
||||
|
||||
|
||||
`create_minilist <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L844>`_
|
||||
`create_minilist <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L807>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`create_minilist_find_previous <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L899>`_
|
||||
`create_minilist_find_previous <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L862>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
@ -149,62 +108,6 @@ Documentation
|
||||
of alpha and beta determinants
|
||||
|
||||
|
||||
`davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L626>`_
|
||||
True if the Davidson algorithm is converged
|
||||
|
||||
|
||||
`davidson_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L618>`_
|
||||
Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
|
||||
|
||||
|
||||
`davidson_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L18>`_
|
||||
Davidson diagonalization.
|
||||
.br
|
||||
dets_in : bitmasks corresponding to determinants
|
||||
.br
|
||||
u_in : guess coefficients on the various states. Overwritten
|
||||
on exit
|
||||
.br
|
||||
dim_in : leftmost dimension of u_in
|
||||
.br
|
||||
sze : Number of determinants
|
||||
.br
|
||||
N_st : Number of eigenstates
|
||||
.br
|
||||
iunit : Unit number for the I/O
|
||||
.br
|
||||
Initial guess vectors are not necessarily orthonormal
|
||||
|
||||
|
||||
`davidson_diag_hjj <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L288>`_
|
||||
Davidson diagonalization with specific diagonal elements of the H matrix
|
||||
.br
|
||||
H_jj : specific diagonal H matrix elements to diagonalize de Davidson
|
||||
.br
|
||||
dets_in : bitmasks corresponding to determinants
|
||||
.br
|
||||
u_in : guess coefficients on the various states. Overwritten
|
||||
on exit
|
||||
.br
|
||||
dim_in : leftmost dimension of u_in
|
||||
.br
|
||||
sze : Number of determinants
|
||||
.br
|
||||
N_st : Number of eigenstates
|
||||
.br
|
||||
iunit : Unit for the I/O
|
||||
.br
|
||||
Initial guess vectors are not necessarily orthonormal
|
||||
|
||||
|
||||
`davidson_iter_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L1>`_
|
||||
Max number of Davidson iterations
|
||||
|
||||
|
||||
`davidson_sze_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L9>`_
|
||||
Max number of Davidson sizes
|
||||
|
||||
|
||||
`decode_exc <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L76>`_
|
||||
Decodes the exc arrays returned by get_excitation.
|
||||
h1,h2 : Holes
|
||||
@ -213,6 +116,14 @@ Documentation
|
||||
degree : Degree of excitation
|
||||
|
||||
|
||||
`decode_exc_int2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L142>`_
|
||||
Decodes the exc arrays returned by get_excitation.
|
||||
h1,h2 : Holes
|
||||
p1,p2 : Particles
|
||||
s1,s2 : Spins (1:alpha, 2:beta)
|
||||
degree : Degree of excitation
|
||||
|
||||
|
||||
`det_alpha_norm <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L353>`_
|
||||
Norm of the alpha and beta spin determinants in the wave function:
|
||||
.br
|
||||
@ -225,15 +136,11 @@ Documentation
|
||||
||Da||_i \sum_j C_{ij}**2
|
||||
|
||||
|
||||
`det_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L139>`_
|
||||
`det_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L120>`_
|
||||
det_coef
|
||||
|
||||
|
||||
`det_inf <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L69>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`det_occ <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L235>`_
|
||||
`det_occ <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L178>`_
|
||||
det_occ
|
||||
|
||||
|
||||
@ -245,44 +152,29 @@ Documentation
|
||||
Transform a determinant to an occupation pattern
|
||||
|
||||
|
||||
`diag_algorithm <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L1>`_
|
||||
`detcmp <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L723>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`deteq <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L706>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`diag_algorithm <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L3>`_
|
||||
Diagonalization algorithm (Davidson or Lapack)
|
||||
|
||||
|
||||
`diag_h_elements_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L29>`_
|
||||
Eigenvectors/values of the CI matrix
|
||||
|
||||
|
||||
`diag_h_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1396>`_
|
||||
`diag_h_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1359>`_
|
||||
Computes <i|H|i>
|
||||
|
||||
|
||||
`diag_h_mat_elem_fock <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1327>`_
|
||||
`diag_h_mat_elem_fock <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1290>`_
|
||||
Computes <i|H|i> when i is at most a double excitation from
|
||||
a reference.
|
||||
|
||||
|
||||
`diagonalize_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L258>`_
|
||||
Replace the coefficients of the CI states by the coefficients of the
|
||||
eigenstates of the CI matrix
|
||||
|
||||
|
||||
`diagonalize_ci_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_mono.irp.f#L73>`_
|
||||
Replace the coefficients of the CI states by the coefficients of the
|
||||
eigenstates of the CI matrix
|
||||
|
||||
|
||||
`diagonalize_ci_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L48>`_
|
||||
Replace the coefficients of the CI states_diag by the coefficients of the
|
||||
eigenstates of the CI matrix
|
||||
|
||||
|
||||
`diagonalize_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L120>`_
|
||||
Diagonalize the S^2 operator within the n_states_diag states required. Notice : the vectors are sorted by increasing S^2 values.
|
||||
|
||||
|
||||
`diagonalize_s2_betweenstates <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L268>`_
|
||||
You enter with nstates vectors in psi_coefs_inout that may be coupled by S^2
|
||||
`diagonalize_s2_betweenstates <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L302>`_
|
||||
You enter with nstates vectors in u_0 that may be coupled by S^2
|
||||
The subroutine diagonalize the S^2 operator in the basis of these states.
|
||||
The vectors that you obtain in output are no more coupled by S^2,
|
||||
which does not necessary mean that they are eigenfunction of S^2.
|
||||
@ -349,7 +241,7 @@ Documentation
|
||||
idx(0) is the number of determinants that interact with key1
|
||||
|
||||
|
||||
`filter_connected_i_h_psi0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L231>`_
|
||||
`filter_connected_i_h_psi0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L232>`_
|
||||
returns the array idx which contains the index of the
|
||||
.br
|
||||
determinants in the array key1 that interact
|
||||
@ -359,7 +251,7 @@ 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#L327>`_
|
||||
`filter_connected_i_h_psi0_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L326>`_
|
||||
standard filter_connected_i_H_psi but returns in addition
|
||||
.br
|
||||
the array of the index of the non connected determinants to key1
|
||||
@ -371,18 +263,22 @@ Documentation
|
||||
to repeat the excitations
|
||||
|
||||
|
||||
`first_guess <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/guess_lowest_state.irp.f#L1>`_
|
||||
Select all the determinants with the lowest energy as a starting point.
|
||||
`flip_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L354>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`generate_all_alpha_beta_det_products <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L503>`_
|
||||
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#L142>`_
|
||||
`get_double_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L208>`_
|
||||
Returns the two excitation operators between two doubly excited determinants and the phase
|
||||
|
||||
|
||||
`get_double_excitation_phase <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1530>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`get_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L30>`_
|
||||
Returns the excitation operators between two determinants and the phase
|
||||
|
||||
@ -391,7 +287,7 @@ 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#L1232>`_
|
||||
`get_excitation_degree_vector <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1200>`_
|
||||
Applies get_excitation_degree to an array of determinants
|
||||
|
||||
|
||||
@ -407,27 +303,23 @@ 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#L277>`_
|
||||
`get_mono_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L343>`_
|
||||
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#L1550>`_
|
||||
`get_occ_from_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1513>`_
|
||||
Returns a list of occupation numbers from a bitstring
|
||||
|
||||
|
||||
`get_phase <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1627>`_
|
||||
Returns the phase between key1 and key2
|
||||
|
||||
|
||||
`get_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L1>`_
|
||||
Returns <S^2>
|
||||
|
||||
|
||||
`get_s2_u0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L109>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`get_s2_u0_old <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L82>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`get_uj_s2_ui <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L217>`_
|
||||
`get_uj_s2_ui <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L253>`_
|
||||
returns the matrix elements of S^2 "s2(i,j)" between the "nstates" states
|
||||
psi_coefs_tmp(:,i) and psi_coefs_tmp(:,j)
|
||||
|
||||
@ -458,27 +350,19 @@ Documentation
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1593>`_
|
||||
Computes v_0 = H|u_0>
|
||||
.br
|
||||
n : number of determinants
|
||||
.br
|
||||
H_jj : array of <j|H|j>
|
||||
|
||||
|
||||
`i_h_j <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L434>`_
|
||||
`i_h_j <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L500>`_
|
||||
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#L570>`_
|
||||
`i_h_j_phase_out <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L602>`_
|
||||
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#L706>`_
|
||||
`i_h_j_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L704>`_
|
||||
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#L971>`_
|
||||
`i_h_psi <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L938>`_
|
||||
Computes <i|H|Psi> = \sum_J c_J <i|H|J>.
|
||||
.br
|
||||
Uses filter_connected_i_H_psi0 to get all the |J> to which |i>
|
||||
@ -487,14 +371,14 @@ Documentation
|
||||
minilists
|
||||
|
||||
|
||||
`i_h_psi_minilist <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1027>`_
|
||||
`i_h_psi_minilist <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L994>`_
|
||||
Computes <i|H|Psi> = \sum_J c_J <i|H|J>.
|
||||
.br
|
||||
Uses filter_connected_i_H_psi0 to get all the |J> to which |i>
|
||||
is connected. The |J> are searched in short pre-computed lists.
|
||||
|
||||
|
||||
`i_h_psi_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1129>`_
|
||||
`i_h_psi_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1097>`_
|
||||
<key|H|psi> for the various Nstate
|
||||
.br
|
||||
returns in addition
|
||||
@ -508,7 +392,7 @@ Documentation
|
||||
to repeat the excitations
|
||||
|
||||
|
||||
`i_h_psi_sc2_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1176>`_
|
||||
`i_h_psi_sc2_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1144>`_
|
||||
<key|H|psi> for the various Nstate
|
||||
.br
|
||||
returns in addition
|
||||
@ -522,10 +406,17 @@ Documentation
|
||||
to repeat the excitations
|
||||
|
||||
|
||||
`i_h_psi_sec_ord <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1082>`_
|
||||
`i_h_psi_sec_ord <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1050>`_
|
||||
<key|H|psi> for the various Nstates
|
||||
|
||||
|
||||
`i_s2_psi_minilist <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L421>`_
|
||||
Computes <i|S2|Psi> = \sum_J c_J <i|S2|J>.
|
||||
.br
|
||||
Uses filter_connected_i_H_psi0 to get all the |J> to which |i>
|
||||
is connected. The |J> are searched in short pre-computed lists.
|
||||
|
||||
|
||||
`idx_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L5>`_
|
||||
CAS wave function, defined from the application of the CAS bitmask on the
|
||||
determinants. idx_cas gives the indice of the CAS determinant in psi_det.
|
||||
@ -537,11 +428,15 @@ Documentation
|
||||
idx_non_cas gives the indice of the determinant in psi_det.
|
||||
|
||||
|
||||
`is_connected_to <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L159>`_
|
||||
`is_connected_to <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L157>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`is_connected_to_by_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L192>`_
|
||||
`is_connected_to_by_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L212>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`is_generable_cassd <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L191>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
@ -557,7 +452,7 @@ Documentation
|
||||
Undocumented
|
||||
|
||||
|
||||
`max_degree_exc <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L33>`_
|
||||
`max_degree_exc <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L50>`_
|
||||
Maximum degree of excitation in the wf
|
||||
|
||||
|
||||
@ -573,7 +468,7 @@ Documentation
|
||||
Undocumented
|
||||
|
||||
|
||||
`n_det <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L3>`_
|
||||
`n_det <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L20>`_
|
||||
Number of determinants in the wave function
|
||||
|
||||
|
||||
@ -598,7 +493,7 @@ Documentation
|
||||
Maximum number of determinants diagonalized by Jacobi
|
||||
|
||||
|
||||
`n_det_max_property <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L293>`_
|
||||
`n_det_max_property <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L236>`_
|
||||
Max number of determinants in the wave function when you select for a given property
|
||||
|
||||
|
||||
@ -630,10 +525,6 @@ Documentation
|
||||
Number of states to consider
|
||||
|
||||
|
||||
`n_states_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/options.irp.f#L1>`_
|
||||
Number of states to consider for the diagonalization
|
||||
|
||||
|
||||
`neutral_no_hund_in_couple <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/usefull_for_ovb.irp.f#L220>`_
|
||||
n_couples is the number of couples of orbitals to be checked
|
||||
couples(i,1) = first orbital of the ith couple
|
||||
@ -696,15 +587,15 @@ Documentation
|
||||
rho(alpha) - rho(beta)
|
||||
|
||||
|
||||
`only_single_double_dm <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L178>`_
|
||||
`only_single_double_dm <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L159>`_
|
||||
If true, The One body DM is calculated with ignoring the Double<->Doubles extra diag elements
|
||||
|
||||
|
||||
`psi_average_norm_contrib <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L274>`_
|
||||
`psi_average_norm_contrib <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L292>`_
|
||||
Contribution of determinants to the state-averaged density
|
||||
|
||||
|
||||
`psi_average_norm_contrib_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L304>`_
|
||||
`psi_average_norm_contrib_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L326>`_
|
||||
Wave function sorted by determinants contribution to the norm (state-averaged)
|
||||
|
||||
|
||||
@ -756,7 +647,7 @@ Documentation
|
||||
function.
|
||||
|
||||
|
||||
`psi_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L228>`_
|
||||
`psi_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L246>`_
|
||||
The wave function coefficients. Initialized with Hartree-Fock if the EZFIO file
|
||||
is empty
|
||||
|
||||
@ -765,26 +656,26 @@ Documentation
|
||||
Undocumented
|
||||
|
||||
|
||||
`psi_coef_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L390>`_
|
||||
`psi_coef_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L429>`_
|
||||
Max and min values of the coefficients
|
||||
|
||||
|
||||
`psi_coef_min <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L391>`_
|
||||
`psi_coef_min <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L430>`_
|
||||
Max and min values of the coefficients
|
||||
|
||||
|
||||
`psi_coef_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L303>`_
|
||||
`psi_coef_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L325>`_
|
||||
Wave function sorted by determinants contribution to the norm (state-averaged)
|
||||
|
||||
|
||||
`psi_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L334>`_
|
||||
`psi_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L373>`_
|
||||
Determinants on which we apply <i|H|psi> for perturbation.
|
||||
They are sorted by determinants interpreted as integers. Useful
|
||||
to accelerate the search of a random determinant in the wave
|
||||
function.
|
||||
|
||||
|
||||
`psi_det <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L66>`_
|
||||
`psi_det <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L83>`_
|
||||
The wave function determinants. Initialized with Hartree-Fock if the EZFIO file
|
||||
is empty
|
||||
|
||||
@ -805,15 +696,15 @@ Documentation
|
||||
Unique beta determinants
|
||||
|
||||
|
||||
`psi_det_size <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L48>`_
|
||||
`psi_det_size <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L65>`_
|
||||
Size of the psi_det/psi_coef arrays
|
||||
|
||||
|
||||
`psi_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L302>`_
|
||||
`psi_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L324>`_
|
||||
Wave function sorted by determinants contribution to the norm (state-averaged)
|
||||
|
||||
|
||||
`psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L333>`_
|
||||
`psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L372>`_
|
||||
Determinants on which we apply <i|H|psi> for perturbation.
|
||||
They are sorted by determinants interpreted as integers. Useful
|
||||
to accelerate the search of a random determinant in the wave
|
||||
@ -860,7 +751,7 @@ Documentation
|
||||
Undocumented
|
||||
|
||||
|
||||
`read_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L415>`_
|
||||
`read_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L454>`_
|
||||
Reads the determinants from the EZFIO file
|
||||
|
||||
|
||||
@ -885,11 +776,25 @@ Documentation
|
||||
be set before calling this function.
|
||||
|
||||
|
||||
`s2_eig <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L255>`_
|
||||
`s2_eig <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L198>`_
|
||||
Force the wave function to be an eigenfunction of S^2
|
||||
|
||||
|
||||
`s2_values <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L67>`_
|
||||
`s2_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L105>`_
|
||||
Computes v_0 = S^2|u_0>
|
||||
.br
|
||||
n : number of determinants
|
||||
.br
|
||||
|
||||
|
||||
`s2_u_0_nstates <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L121>`_
|
||||
Computes v_0 = S^2|u_0>
|
||||
.br
|
||||
n : number of determinants
|
||||
.br
|
||||
|
||||
|
||||
`s2_values <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L66>`_
|
||||
array of the averaged values of the S^2 operator on the various states
|
||||
|
||||
|
||||
@ -913,23 +818,23 @@ Documentation
|
||||
Save natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis
|
||||
|
||||
|
||||
`save_ref_determinant <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L461>`_
|
||||
`save_ref_determinant <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L500>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`save_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L472>`_
|
||||
`save_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L511>`_
|
||||
Save the wave function into the EZFIO file
|
||||
|
||||
|
||||
`save_wavefunction_general <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L491>`_
|
||||
`save_wavefunction_general <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L530>`_
|
||||
Save the wave function into the EZFIO file
|
||||
|
||||
|
||||
`save_wavefunction_specified <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L579>`_
|
||||
`save_wavefunction_specified <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L618>`_
|
||||
Save the wave function into the EZFIO file
|
||||
|
||||
|
||||
`save_wavefunction_unsorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L482>`_
|
||||
`save_wavefunction_unsorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L521>`_
|
||||
Save the wave function into the EZFIO file
|
||||
|
||||
|
||||
@ -947,49 +852,25 @@ 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#L234>`_
|
||||
Uncodumented : TODO
|
||||
|
||||
|
||||
`sort_dets_ab_v <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L164>`_
|
||||
Uncodumented : TODO
|
||||
|
||||
|
||||
`sort_dets_ba_v <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L135>`_
|
||||
Uncodumented : TODO
|
||||
|
||||
|
||||
`sort_dets_by_det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L347>`_
|
||||
`sort_dets_by_det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L386>`_
|
||||
Determinants are sorted are sorted according to their det_search_key.
|
||||
Useful to accelerate the search of a random determinant in the wave
|
||||
function.
|
||||
|
||||
|
||||
`spin_det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L9>`_
|
||||
Return an integer*8 corresponding to a determinant index for searching
|
||||
Return an integer(8) corresponding to a determinant index for searching
|
||||
|
||||
|
||||
`state_average_weight <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L201>`_
|
||||
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>`_
|
||||
Uncodumented : TODO
|
||||
|
||||
|
||||
`target_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L159>`_
|
||||
`target_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L140>`_
|
||||
Energy that should be obtained when truncating the wave function (optional)
|
||||
|
||||
|
||||
`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
|
||||
|
||||
|
||||
`threshold_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L197>`_
|
||||
Thresholds of Davidson's algorithm
|
||||
|
||||
|
||||
`threshold_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L274>`_
|
||||
`threshold_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L217>`_
|
||||
Thresholds on generators (fraction of the norm)
|
||||
|
||||
|
||||
@ -997,8 +878,8 @@ Documentation
|
||||
Thresholds on selectors (fraction of the norm)
|
||||
|
||||
|
||||
`u0_h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1566>`_
|
||||
Computes e_0 = <u_0|H|u_0>/<u_0|u_0>
|
||||
`u_0_s2_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L78>`_
|
||||
Computes e_0 = <u_0|S2|u_0>/<u_0|u_0>
|
||||
.br
|
||||
n : number of determinants
|
||||
.br
|
||||
|
@ -44,7 +44,7 @@ Documentation
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
|
||||
`elec_alpha_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/ezfio_interface.irp.f#L28>`_
|
||||
`elec_alpha_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/ezfio_interface.irp.f#L25>`_
|
||||
Numbers of electrons alpha ("up")
|
||||
|
||||
|
||||
|
@ -219,6 +219,10 @@ output_cas_sd
|
||||
Initial CPU and wall times when printing in the output files
|
||||
|
||||
|
||||
output_davidson
|
||||
Output file for Davidson
|
||||
|
||||
|
||||
output_determinants
|
||||
Output file for Determinants
|
||||
|
||||
@ -235,6 +239,10 @@ output_full_ci
|
||||
Output file for Full_CI
|
||||
|
||||
|
||||
output_full_ci_zmq
|
||||
Output file for Full_CI_ZMQ
|
||||
|
||||
|
||||
output_generators_cas
|
||||
Output file for Generators_CAS
|
||||
|
||||
@ -267,14 +275,14 @@ output_moguess
|
||||
Output file for MOGuess
|
||||
|
||||
|
||||
output_mrcc_cassd
|
||||
Output file for MRCC_CASSD
|
||||
|
||||
|
||||
output_mrcc_utils
|
||||
Output file for MRCC_Utils
|
||||
|
||||
|
||||
output_mrcepa0
|
||||
Output file for mrcepa0
|
||||
|
||||
|
||||
output_nuclei
|
||||
Output file for Nuclei
|
||||
|
||||
|
@ -45,7 +45,7 @@ Documentation
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
|
||||
`add_integrals_to_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L42>`_
|
||||
`add_integrals_to_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L40>`_
|
||||
Adds integrals to tha MO map according to some bitmask
|
||||
|
||||
|
||||
@ -54,7 +54,7 @@ Documentation
|
||||
i(r1) j(r1) 1/r12 k(r2) l(r2)
|
||||
|
||||
|
||||
`ao_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L412>`_
|
||||
`ao_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L414>`_
|
||||
Needed to compute Schwartz inequalities
|
||||
|
||||
|
||||
@ -68,7 +68,7 @@ Documentation
|
||||
i(r1) j(r2) 1/r12 k(r1) l(r2)
|
||||
|
||||
|
||||
`ao_bielec_integrals_in_map_collector <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f#L181>`_
|
||||
`ao_bielec_integrals_in_map_collector <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f#L123>`_
|
||||
Collects results from the AO integral calculation
|
||||
|
||||
|
||||
@ -84,11 +84,23 @@ Documentation
|
||||
Computes a buffer of integrals. i is the ID of the current thread.
|
||||
|
||||
|
||||
`ao_integrals_cache <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L123>`_
|
||||
Cache of AO integrals for fast access
|
||||
|
||||
|
||||
`ao_integrals_cache_max <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L113>`_
|
||||
Min and max values of the AOs for which the integrals are in the cache
|
||||
|
||||
|
||||
`ao_integrals_cache_min <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L112>`_
|
||||
Min and max values of the AOs for which the integrals are in the cache
|
||||
|
||||
|
||||
`ao_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L6>`_
|
||||
AO integrals
|
||||
|
||||
|
||||
`ao_integrals_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L46>`_
|
||||
`ao_integrals_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L44>`_
|
||||
If |<pq|rs>| < ao_integrals_threshold then <pq|rs> is zero
|
||||
|
||||
|
||||
@ -108,11 +120,11 @@ Documentation
|
||||
Undocumented
|
||||
|
||||
|
||||
`clear_ao_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L223>`_
|
||||
`clear_ao_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L273>`_
|
||||
Frees the memory of the AO map
|
||||
|
||||
|
||||
`clear_mo_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L490>`_
|
||||
`clear_mo_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L514>`_
|
||||
Frees the memory of the MO map
|
||||
|
||||
|
||||
@ -120,15 +132,15 @@ Documentation
|
||||
Compute AO 1/r12 integrals for all i and fixed j,k,l
|
||||
|
||||
|
||||
`compute_ao_integrals_jl <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1172>`_
|
||||
`compute_ao_integrals_jl <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1174>`_
|
||||
Parallel client for AO integrals
|
||||
|
||||
|
||||
`disk_access_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L28>`_
|
||||
`disk_access_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L25>`_
|
||||
Read/Write AO integrals from/to disk [ Write | Read | None ]
|
||||
|
||||
|
||||
`disk_access_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L68>`_
|
||||
`disk_access_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L63>`_
|
||||
Read/Write MO integrals from/to disk [ Write | Read | None ]
|
||||
|
||||
|
||||
@ -136,15 +148,15 @@ Documentation
|
||||
Compute integrals on the fly
|
||||
|
||||
|
||||
`dump_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_561#L3>`_
|
||||
`dump_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_667#L3>`_
|
||||
Save to disk the $ao integrals
|
||||
|
||||
|
||||
`dump_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_561#L137>`_
|
||||
`dump_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_667#L137>`_
|
||||
Save to disk the $ao integrals
|
||||
|
||||
|
||||
`eri <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L575>`_
|
||||
`eri <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L577>`_
|
||||
ATOMIC PRIMTIVE bielectronic integral between the 4 primitives ::
|
||||
primitive_1 = x1**(a_x) y1**(a_y) z1**(a_z) exp(-alpha * r1**2)
|
||||
primitive_2 = x1**(b_x) y1**(b_y) z1**(b_z) exp(- beta * r1**2)
|
||||
@ -166,148 +178,156 @@ Documentation
|
||||
t_w(i,2,k) = t(i)
|
||||
|
||||
|
||||
`general_primitive_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L437>`_
|
||||
`general_primitive_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L439>`_
|
||||
Computes the integral <pq|rs> where p,q,r,s are Gaussian primitives
|
||||
|
||||
|
||||
`get_ao_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L113>`_
|
||||
`get_ao_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L155>`_
|
||||
Gets one AO bi-electronic integral from the AO map
|
||||
|
||||
|
||||
`get_ao_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L137>`_
|
||||
`get_ao_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L194>`_
|
||||
Gets multiple AO bi-electronic integral from the AO map .
|
||||
All i are retrieved for j,k,l fixed.
|
||||
|
||||
|
||||
`get_ao_bielec_integrals_non_zero <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L172>`_
|
||||
`get_ao_bielec_integrals_non_zero <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L222>`_
|
||||
Gets multiple AO bi-electronic integral from the AO map .
|
||||
All non-zero i are retrieved for j,k,l fixed.
|
||||
|
||||
|
||||
`get_ao_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L214>`_
|
||||
`get_ao_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L264>`_
|
||||
Returns the number of elements in the AO map
|
||||
|
||||
|
||||
`get_mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L279>`_
|
||||
`get_mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L374>`_
|
||||
Returns one integral <ij|kl> in the MO basis
|
||||
|
||||
|
||||
`get_mo_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L297>`_
|
||||
`get_mo_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L405>`_
|
||||
Returns one integral <ij|kl> in the MO basis
|
||||
|
||||
|
||||
`get_mo_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L332>`_
|
||||
`get_mo_bielec_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L438>`_
|
||||
Returns multiple integrals <ij|kl> in the MO basis, all
|
||||
i for j,k,l fixed.
|
||||
|
||||
|
||||
`get_mo_bielec_integrals_ij <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L363>`_
|
||||
`get_mo_bielec_integrals_ij <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L469>`_
|
||||
Returns multiple integrals <ij|kl> in the MO basis, all
|
||||
i(1)j(2) 1/r12 k(1)l(2)
|
||||
i, j for k,l fixed.
|
||||
|
||||
|
||||
`get_mo_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L417>`_
|
||||
`get_mo_map_size <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L523>`_
|
||||
Return the number of elements in the MO map
|
||||
|
||||
|
||||
`give_polynom_mult_center_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L789>`_
|
||||
`give_polynom_mult_center_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L791>`_
|
||||
subroutine that returns the explicit polynom in term of the "t"
|
||||
variable of the following polynomw :
|
||||
I_x1(a_x, d_x,p,q) * I_x1(a_y, d_y,p,q) * I_x1(a_z, d_z,p,q)
|
||||
|
||||
|
||||
`i_x1_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L708>`_
|
||||
`i_x1_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L710>`_
|
||||
recursive function involved in the bielectronic integral
|
||||
|
||||
|
||||
`i_x1_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L852>`_
|
||||
`i_x1_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L854>`_
|
||||
recursive function involved in the bielectronic integral
|
||||
|
||||
|
||||
`i_x1_pol_mult_a1 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L972>`_
|
||||
`i_x1_pol_mult_a1 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L974>`_
|
||||
recursive function involved in the bielectronic integral
|
||||
|
||||
|
||||
`i_x1_pol_mult_a2 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1026>`_
|
||||
`i_x1_pol_mult_a2 <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1028>`_
|
||||
recursive function involved in the bielectronic integral
|
||||
|
||||
|
||||
`i_x1_pol_mult_recurs <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L886>`_
|
||||
`i_x1_pol_mult_recurs <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L888>`_
|
||||
recursive function involved in the bielectronic integral
|
||||
|
||||
|
||||
`i_x2_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L744>`_
|
||||
`i_x2_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L746>`_
|
||||
recursive function involved in the bielectronic integral
|
||||
|
||||
|
||||
`i_x2_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1088>`_
|
||||
`i_x2_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L1090>`_
|
||||
recursive function involved in the bielectronic integral
|
||||
|
||||
|
||||
`insert_into_ao_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L249>`_
|
||||
`insert_into_ao_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L299>`_
|
||||
Create new entry into AO map
|
||||
|
||||
|
||||
`insert_into_mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L263>`_
|
||||
`insert_into_mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L313>`_
|
||||
Create new entry into MO map, or accumulate in an existing entry
|
||||
|
||||
|
||||
`integrale_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L632>`_
|
||||
`integrale_new <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L634>`_
|
||||
calculate the integral of the polynom ::
|
||||
I_x1(a_x+b_x, c_x+d_x,p,q) * I_x1(a_y+b_y, c_y+d_y,p,q) * I_x1(a_z+b_z, c_z+d_z,p,q)
|
||||
between ( 0 ; 1)
|
||||
|
||||
|
||||
`load_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_561#L89>`_
|
||||
`load_ao_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_667#L89>`_
|
||||
Read from disk the $ao integrals
|
||||
|
||||
|
||||
`load_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_561#L223>`_
|
||||
`load_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f_template_667#L223>`_
|
||||
Read from disk the $ao integrals
|
||||
|
||||
|
||||
`mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L320>`_
|
||||
`mo_bielec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L425>`_
|
||||
Returns one integral <ij|kl> in the MO basis
|
||||
|
||||
|
||||
`mo_bielec_integral_jj <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L446>`_
|
||||
`mo_bielec_integral_jj <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L445>`_
|
||||
mo_bielec_integral_jj(i,j) = J_ij
|
||||
mo_bielec_integral_jj_exchange(i,j) = K_ij
|
||||
mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
|
||||
|
||||
|
||||
`mo_bielec_integral_jj_anti <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L448>`_
|
||||
`mo_bielec_integral_jj_anti <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L447>`_
|
||||
mo_bielec_integral_jj(i,j) = J_ij
|
||||
mo_bielec_integral_jj_exchange(i,j) = K_ij
|
||||
mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
|
||||
|
||||
|
||||
`mo_bielec_integral_jj_anti_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L314>`_
|
||||
`mo_bielec_integral_jj_anti_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L313>`_
|
||||
mo_bielec_integral_jj_from_ao(i,j) = J_ij
|
||||
mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij
|
||||
mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
|
||||
|
||||
|
||||
`mo_bielec_integral_jj_exchange <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L447>`_
|
||||
`mo_bielec_integral_jj_exchange <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L446>`_
|
||||
mo_bielec_integral_jj(i,j) = J_ij
|
||||
mo_bielec_integral_jj_exchange(i,j) = K_ij
|
||||
mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
|
||||
|
||||
|
||||
`mo_bielec_integral_jj_exchange_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L313>`_
|
||||
`mo_bielec_integral_jj_exchange_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L312>`_
|
||||
mo_bielec_integral_jj_from_ao(i,j) = J_ij
|
||||
mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij
|
||||
mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
|
||||
|
||||
|
||||
`mo_bielec_integral_jj_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L312>`_
|
||||
`mo_bielec_integral_jj_from_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L311>`_
|
||||
mo_bielec_integral_jj_from_ao(i,j) = J_ij
|
||||
mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij
|
||||
mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
|
||||
|
||||
|
||||
`mo_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L473>`_
|
||||
`mo_bielec_integral_mipi <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L472>`_
|
||||
<mi|pi> and <mi|pi> - <mi|ip>. Indices are (i,m,p)
|
||||
|
||||
|
||||
`mo_bielec_integral_mipi_anti <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L473>`_
|
||||
<mi|pi> and <mi|pi> - <mi|ip>. Indices are (i,m,p)
|
||||
|
||||
|
||||
`mo_bielec_integral_schwartz <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L497>`_
|
||||
Needed to compute Schwartz inequalities
|
||||
|
||||
|
||||
@ -319,11 +339,23 @@ Documentation
|
||||
Computes an unique index for i,j,k,l integrals
|
||||
|
||||
|
||||
`mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L236>`_
|
||||
`mo_integrals_cache <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L340>`_
|
||||
Cache of MO integrals for fast access
|
||||
|
||||
|
||||
`mo_integrals_cache_max <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L330>`_
|
||||
Min and max values of the MOs for which the integrals are in the cache
|
||||
|
||||
|
||||
`mo_integrals_cache_min <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L329>`_
|
||||
Min and max values of the MOs for which the integrals are in the cache
|
||||
|
||||
|
||||
`mo_integrals_map <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/map_integrals.irp.f#L286>`_
|
||||
MO integrals
|
||||
|
||||
|
||||
`mo_integrals_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L86>`_
|
||||
`mo_integrals_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ezfio_interface.irp.f#L82>`_
|
||||
If |<ij|kl>| < ao_integrals_threshold then <pq|rs> is zero
|
||||
|
||||
|
||||
@ -331,20 +363,16 @@ Documentation
|
||||
Aligned n_pt_max_integrals
|
||||
|
||||
|
||||
`n_pt_sup <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L775>`_
|
||||
`n_pt_sup <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bi_integrals.irp.f#L777>`_
|
||||
Returns the upper boundary of the degree of the polynomial involved in the
|
||||
bielctronic integral :
|
||||
Ix(a_x,b_x,c_x,d_x) * Iy(a_y,b_y,c_y,d_y) * Iz(a_z,b_z,c_z,d_z)
|
||||
|
||||
|
||||
`provide_all_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L502>`_
|
||||
`provide_all_mo_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/mo_bi_integrals.irp.f#L526>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`pull_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f#L125>`_
|
||||
How the collector pulls the computed integrals
|
||||
|
||||
|
||||
`push_integrals <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec/ao_bielec_integrals_in_map_slave.irp.f#L21>`_
|
||||
Push integrals in the push socket
|
||||
|
||||
|
@ -102,7 +102,7 @@ Documentation
|
||||
interaction nuclear electron
|
||||
|
||||
|
||||
`ao_nucl_elec_integral_per_atom <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L85>`_
|
||||
`ao_nucl_elec_integral_per_atom <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L83>`_
|
||||
ao_nucl_elec_integral_per_atom(i,j,k) = -<AO(i)|1/|r-Rk|AO(j)>
|
||||
where Rk is the geometry of the kth atom
|
||||
|
||||
@ -115,7 +115,7 @@ Documentation
|
||||
Local pseudo-potential
|
||||
|
||||
|
||||
`ao_pseudo_integral_non_local <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L130>`_
|
||||
`ao_pseudo_integral_non_local <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L144>`_
|
||||
Local pseudo-potential
|
||||
|
||||
|
||||
@ -153,19 +153,19 @@ Documentation
|
||||
Undocumented
|
||||
|
||||
|
||||
`give_polynom_mult_center_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L230>`_
|
||||
`give_polynom_mult_center_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L228>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`i_x1_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L358>`_
|
||||
`i_x1_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L356>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`i_x2_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L429>`_
|
||||
`i_x2_pol_mult_mono_elec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L427>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`int_gaus_pol <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L500>`_
|
||||
`int_gaus_pol <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L498>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
@ -200,7 +200,7 @@ Documentation
|
||||
interaction nuclear electron on the MO basis
|
||||
|
||||
|
||||
`mo_nucl_elec_integral_per_atom <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_mo_ints.irp.f#L30>`_
|
||||
`mo_nucl_elec_integral_per_atom <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_mo_ints.irp.f#L28>`_
|
||||
mo_nucl_elec_integral_per_atom(i,j,k) = -<MO(i)|1/|r-Rk|MO(j)>
|
||||
where Rk is the geometry of the kth atom
|
||||
|
||||
@ -227,7 +227,7 @@ Documentation
|
||||
array of the integrals of MO_i * z^2 MO_j
|
||||
|
||||
|
||||
`nai_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L150>`_
|
||||
`nai_pol_mult <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L148>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
@ -259,27 +259,27 @@ Documentation
|
||||
Undocumented
|
||||
|
||||
|
||||
`pseudo_dz_k_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L231>`_
|
||||
`pseudo_dz_k_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L260>`_
|
||||
Transposed arrays for pseudopotentials
|
||||
|
||||
|
||||
`pseudo_dz_kl_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L249>`_
|
||||
`pseudo_dz_kl_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L278>`_
|
||||
Transposed arrays for pseudopotentials
|
||||
|
||||
|
||||
`pseudo_n_k_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L230>`_
|
||||
`pseudo_n_k_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L259>`_
|
||||
Transposed arrays for pseudopotentials
|
||||
|
||||
|
||||
`pseudo_n_kl_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L248>`_
|
||||
`pseudo_n_kl_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L277>`_
|
||||
Transposed arrays for pseudopotentials
|
||||
|
||||
|
||||
`pseudo_v_k_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L229>`_
|
||||
`pseudo_v_k_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L258>`_
|
||||
Transposed arrays for pseudopotentials
|
||||
|
||||
|
||||
`pseudo_v_kl_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L247>`_
|
||||
`pseudo_v_kl_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f#L276>`_
|
||||
Transposed arrays for pseudopotentials
|
||||
|
||||
|
||||
@ -299,23 +299,23 @@ Documentation
|
||||
Undocumented
|
||||
|
||||
|
||||
`v_e_n <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L481>`_
|
||||
`v_e_n <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L479>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`v_phi <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L545>`_
|
||||
`v_phi <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L543>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`v_r <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L529>`_
|
||||
`v_r <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L527>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`v_theta <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L558>`_
|
||||
`v_theta <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L556>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`wallis <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L574>`_
|
||||
`wallis <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/pot_ao_ints.irp.f#L572>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
|
3
src/MRPT_Utils/MRPT_Utils_main.irp.f
Normal file
3
src/MRPT_Utils/MRPT_Utils_main.irp.f
Normal file
@ -0,0 +1,3 @@
|
||||
program MRPT_Utils_main
|
||||
print *, "I'm a core module, I need an main! (maybe a stupid rule)"
|
||||
end program MRPT_Utils_main
|
@ -38,7 +38,7 @@ Documentation
|
||||
Array of the name of element, sorted by nuclear charge (integer)
|
||||
|
||||
|
||||
`nucl_charge <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/ezfio_interface.irp.f#L24>`_
|
||||
`nucl_charge <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/ezfio_interface.irp.f#L26>`_
|
||||
Nuclear charges
|
||||
|
||||
|
||||
|
@ -28,11 +28,11 @@ Documentation
|
||||
Compute 1st dimension such that it is aligned for vectorization.
|
||||
|
||||
|
||||
`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L283>`_
|
||||
`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L320>`_
|
||||
Apply the rotation found by find_rotation
|
||||
|
||||
|
||||
`approx_dble <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L382>`_
|
||||
`approx_dble <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L371>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
@ -55,19 +55,19 @@ Documentation
|
||||
Binomial coefficients
|
||||
|
||||
|
||||
`dble_fact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L138>`_
|
||||
`dble_fact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L136>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`dble_fact_even <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L155>`_
|
||||
`dble_fact_even <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L153>`_
|
||||
n!!
|
||||
|
||||
|
||||
`dble_fact_odd <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L176>`_
|
||||
`dble_fact_odd <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L197>`_
|
||||
n!!
|
||||
|
||||
|
||||
`dble_logfact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L210>`_
|
||||
`dble_logfact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L231>`_
|
||||
n!!
|
||||
|
||||
|
||||
@ -93,6 +93,10 @@ Documentation
|
||||
contains the new order of the elements.
|
||||
|
||||
|
||||
`dtranspose <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/transpose.irp.f#L41>`_
|
||||
Transpose input matrix A into output matrix B
|
||||
|
||||
|
||||
`erf0 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L105>`_
|
||||
Undocumented
|
||||
|
||||
@ -106,11 +110,11 @@ Documentation
|
||||
n!
|
||||
|
||||
|
||||
`fact_inv <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L125>`_
|
||||
`fact_inv <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L123>`_
|
||||
1/n!
|
||||
|
||||
|
||||
`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L264>`_
|
||||
`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L301>`_
|
||||
Find A.C = B
|
||||
|
||||
|
||||
@ -136,7 +140,7 @@ Documentation
|
||||
Undocumented
|
||||
|
||||
|
||||
`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L210>`_
|
||||
`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L247>`_
|
||||
Find C = A^-1
|
||||
|
||||
|
||||
@ -372,7 +376,7 @@ Documentation
|
||||
to be in integer*8 format
|
||||
|
||||
|
||||
`inv_int <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L257>`_
|
||||
`inv_int <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L278>`_
|
||||
1/i
|
||||
|
||||
|
||||
@ -408,7 +412,7 @@ Documentation
|
||||
contains the new order of the elements.
|
||||
|
||||
|
||||
`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L362>`_
|
||||
`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L399>`_
|
||||
Diagonalize matrix H
|
||||
.br
|
||||
H is untouched between input and ouptut
|
||||
@ -419,7 +423,7 @@ Documentation
|
||||
.br
|
||||
|
||||
|
||||
`lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L425>`_
|
||||
`lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L462>`_
|
||||
Diagonalize matrix H
|
||||
.br
|
||||
H is untouched between input and ouptut
|
||||
@ -430,7 +434,7 @@ Documentation
|
||||
.br
|
||||
|
||||
|
||||
`lapack_diagd <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L295>`_
|
||||
`lapack_diagd <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L332>`_
|
||||
Diagonalize matrix H
|
||||
.br
|
||||
H is untouched between input and ouptut
|
||||
@ -441,7 +445,7 @@ Documentation
|
||||
.br
|
||||
|
||||
|
||||
`lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L491>`_
|
||||
`lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L528>`_
|
||||
Diagonalize matrix H
|
||||
.br
|
||||
H is untouched between input and ouptut
|
||||
@ -452,25 +456,33 @@ Documentation
|
||||
.br
|
||||
|
||||
|
||||
`logfact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L93>`_
|
||||
`logfact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L91>`_
|
||||
n!
|
||||
|
||||
|
||||
`lowercase <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L406>`_
|
||||
`lowercase <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L395>`_
|
||||
Transform to lower case
|
||||
|
||||
|
||||
`map_load_from_disk <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/map_functions.irp.f#L70>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`map_save_to_disk <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/map_functions.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`multiply_poly <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L264>`_
|
||||
Multiply two polynomials
|
||||
D(t) =! D(t) +( B(t)*C(t))
|
||||
|
||||
|
||||
`normalize <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L358>`_
|
||||
`normalize <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L348>`_
|
||||
Normalizes vector u
|
||||
u is expected to be aligned in memory.
|
||||
|
||||
|
||||
`nproc <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L283>`_
|
||||
`nproc <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L304>`_
|
||||
Number of current OpenMP threads
|
||||
|
||||
|
||||
@ -492,7 +504,7 @@ Documentation
|
||||
.br
|
||||
|
||||
|
||||
`ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L128>`_
|
||||
`ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L162>`_
|
||||
Compute C_new=C_old.S^-1/2 orthogonalization.
|
||||
.br
|
||||
overlap : overlap matrix
|
||||
@ -510,6 +522,19 @@ Documentation
|
||||
.br
|
||||
|
||||
|
||||
`ortho_qr <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L128>`_
|
||||
Orthogonalization using Q.R factorization
|
||||
.br
|
||||
A : matrix to orthogonalize
|
||||
.br
|
||||
LDA : leftmost dimension of A
|
||||
.br
|
||||
n : Number of rows of A
|
||||
.br
|
||||
m : Number of columns of A
|
||||
.br
|
||||
|
||||
|
||||
`overlap_a_b_c <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/one_e_integration.irp.f#L35>`_
|
||||
Undocumented
|
||||
|
||||
@ -607,7 +632,7 @@ Documentation
|
||||
to be in integer*8 format
|
||||
|
||||
|
||||
`set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L548>`_
|
||||
`set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L585>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
@ -634,18 +659,22 @@ Documentation
|
||||
.br
|
||||
|
||||
|
||||
`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L326>`_
|
||||
`transpose <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/transpose.irp.f#L2>`_
|
||||
Transpose input matrix A into output matrix B
|
||||
|
||||
|
||||
`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L334>`_
|
||||
Compute <u|u>
|
||||
|
||||
|
||||
`u_dot_v <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L299>`_
|
||||
`u_dot_v <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L320>`_
|
||||
Compute <u|v>
|
||||
|
||||
|
||||
`wall_time <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L268>`_
|
||||
`wall_time <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L289>`_
|
||||
The equivalent of cpu_time, but for the wall time.
|
||||
|
||||
|
||||
`write_git_log <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L243>`_
|
||||
`write_git_log <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L264>`_
|
||||
Write the last git commit in file iunit.
|
||||
|
||||
|
@ -21,59 +21,67 @@ Documentation
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
|
||||
`add_task_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L577>`_
|
||||
`add_task_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L677>`_
|
||||
Get a task from the task server
|
||||
|
||||
|
||||
`connect_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L500>`_
|
||||
`connect_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L594>`_
|
||||
Connect to the task server and obtain the worker ID
|
||||
|
||||
|
||||
`disconnect_from_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L541>`_
|
||||
`disconnect_from_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L637>`_
|
||||
Disconnect from the task server
|
||||
|
||||
|
||||
`end_parallel_job <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L465>`_
|
||||
`end_parallel_job <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L559>`_
|
||||
End a new parallel job with name 'name'. The slave tasks execute subroutine 'slave'
|
||||
|
||||
|
||||
`end_zmq_pair_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L305>`_
|
||||
`end_zmq_pair_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L419>`_
|
||||
Terminate socket on which the results are sent.
|
||||
|
||||
|
||||
`end_zmq_pull_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L335>`_
|
||||
`end_zmq_pull_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L437>`_
|
||||
Terminate socket on which the results are sent.
|
||||
|
||||
|
||||
`end_zmq_push_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L375>`_
|
||||
`end_zmq_push_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L456>`_
|
||||
Terminate socket on which the results are sent.
|
||||
|
||||
|
||||
`end_zmq_to_qp_run_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L687>`_
|
||||
`end_zmq_sub_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L401>`_
|
||||
Terminate socket on which the results are sent.
|
||||
|
||||
|
||||
`end_zmq_to_qp_run_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L790>`_
|
||||
Terminate the socket from the application to qp_run
|
||||
|
||||
|
||||
`get_task_from_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L637>`_
|
||||
`get_task_from_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L737>`_
|
||||
Get a task from the task server
|
||||
|
||||
|
||||
`new_parallel_job <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L424>`_
|
||||
`new_parallel_job <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L490>`_
|
||||
Start a new parallel job with name 'name'. The slave tasks execute subroutine 'slave'
|
||||
|
||||
|
||||
`new_zmq_pair_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L153>`_
|
||||
`new_zmq_pair_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L164>`_
|
||||
Socket on which the collector and the main communicate
|
||||
|
||||
|
||||
`new_zmq_pull_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L209>`_
|
||||
`new_zmq_pull_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L224>`_
|
||||
Socket on which the results are sent. If thread is 1, use inproc
|
||||
|
||||
|
||||
`new_zmq_push_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L253>`_
|
||||
`new_zmq_push_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L300>`_
|
||||
Socket on which the results are sent. If thread is 1, use inproc
|
||||
|
||||
|
||||
`new_zmq_to_qp_run_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L118>`_
|
||||
`new_zmq_sub_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L360>`_
|
||||
Socket to read the state published by the Task server
|
||||
|
||||
|
||||
`new_zmq_to_qp_run_socket <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L126>`_
|
||||
Socket on which the qp_run process replies
|
||||
|
||||
|
||||
@ -82,29 +90,41 @@ Documentation
|
||||
Example : tcp://130.120.229.139:12345
|
||||
|
||||
|
||||
`reset_zmq_addresses <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L63>`_
|
||||
Undocumented
|
||||
`reset_zmq_addresses <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L67>`_
|
||||
Socket which pulls the results (2)
|
||||
|
||||
|
||||
`switch_qp_run_to_master <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L76>`_
|
||||
`switch_qp_run_to_master <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L84>`_
|
||||
Address of the master qp_run socket
|
||||
Example : tcp://130.120.229.139:12345
|
||||
|
||||
|
||||
`task_done_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L608>`_
|
||||
`task_done_to_taskserver <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L708>`_
|
||||
Get a task from the task server
|
||||
|
||||
|
||||
`wait_for_next_state <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L855>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`wait_for_state <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L879>`_
|
||||
Wait for the ZMQ state to be ready
|
||||
|
||||
|
||||
`wait_for_states <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L907>`_
|
||||
Wait for the ZMQ state to be ready
|
||||
|
||||
|
||||
`zmq_context <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L8>`_
|
||||
Context for the ZeroMQ library
|
||||
|
||||
|
||||
`zmq_delete_task <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L716>`_
|
||||
`zmq_delete_task <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L813>`_
|
||||
When a task is done, it has to be removed from the list of tasks on the qp_run
|
||||
queue. This guarantees that the results have been received in the pull.
|
||||
|
||||
|
||||
`zmq_port <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L105>`_
|
||||
`zmq_port <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L113>`_
|
||||
Return the value of the ZMQ port from the corresponding integer
|
||||
|
||||
|
||||
@ -113,6 +133,10 @@ Documentation
|
||||
Example : tcp://130.120.229.139:12345
|
||||
|
||||
|
||||
`zmq_set_running <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L530>`_
|
||||
Set the job to Running in QP-run
|
||||
|
||||
|
||||
`zmq_socket_pair_inproc_address <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L45>`_
|
||||
Socket which pulls the results (2)
|
||||
|
||||
@ -133,6 +157,10 @@ Documentation
|
||||
Socket which pulls the results (2)
|
||||
|
||||
|
||||
`zmq_state <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L416>`_
|
||||
`zmq_socket_sub_tcp_address <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L49>`_
|
||||
Socket which pulls the results (2)
|
||||
|
||||
|
||||
`zmq_state <http://github.com/LCPQ/quantum_package/tree/master/src/ZMQ/utils.irp.f#L482>`_
|
||||
Threads executing work through the ZeroMQ interface
|
||||
|
||||
|
0
src/ZMQ/tree_dependency.png
Normal file
0
src/ZMQ/tree_dependency.png
Normal file
@ -1,16 +1,14 @@
|
||||
#!/bin/bash
|
||||
#!/bin/bash -e
|
||||
|
||||
LIST="
|
||||
|
||||
convert.bats
|
||||
hf.bats
|
||||
foboci.bats
|
||||
pseudo.bats
|
||||
fci.bats
|
||||
cassd.bats
|
||||
mrcepa0.bats
|
||||
|
||||
"
|
||||
#foboci.bats
|
||||
|
||||
|
||||
export QP_PREFIX="timeout -s 9 600"
|
||||
@ -36,4 +34,3 @@ do
|
||||
fi
|
||||
done
|
||||
|
||||
|
||||
|
Loading…
Reference in New Issue
Block a user