mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-22 20:35:19 +01:00
Merge pull request #99 from TApplencourt/master
Fix path error in doc and graphiz dependancy
This commit is contained in:
commit
5e8a106d85
2
configure
vendored
2
configure
vendored
@ -451,7 +451,7 @@ def create_ninja_and_rc(l_installed):
|
||||
'export IRPF90={0}'.format(path_irpf90),
|
||||
'export NINJA={0}'.format(path_ninja),
|
||||
'export QP_PYTHON={0}'.format(":".join(l_python)), "",
|
||||
'export PYTHONPATH="${QP_PYTHON}":"${PYTHONPATH}"',
|
||||
'export PYTHONPATH="${QP_EZFIO}":"${QP_PYTHON}":"${PYTHONPATH}"',
|
||||
'export PATH="${QP_PYTHON}":"${QP_ROOT}"/bin:"${QP_ROOT}"/ocaml:"${PATH}"',
|
||||
'export LD_LIBRARY_PATH="${QP_ROOT}"/lib:"${LD_LIBRARY_PATH}"',
|
||||
'export LIBRARY_PATH="${QP_ROOT}"/lib:"${LIBRARY_PATH}"', "",
|
||||
|
1
plugins/Full_CI/.gitignore
vendored
1
plugins/Full_CI/.gitignore
vendored
@ -22,7 +22,6 @@ Properties
|
||||
Pseudo
|
||||
Selectors_full
|
||||
Utils
|
||||
exc_degree
|
||||
ezfio_interface.irp.f
|
||||
full_ci
|
||||
full_ci_no_skip
|
||||
|
@ -4,164 +4,165 @@ Full_CI Module
|
||||
|
||||
Performs a perturbatively selected Full-CI.
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
`full_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/full_ci_no_skip.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_apply_fci <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L521>`_
|
||||
Calls H_apply on the HF determinant and selects all connected single and double
|
||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||
|
||||
|
||||
`h_apply_fci_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_fci_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2720>`_
|
||||
Calls H_apply on the HF determinant and selects all connected single and double
|
||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||
|
||||
|
||||
`h_apply_fci_mono_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2198>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_fci_mono_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2522>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_fci_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L325>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_fci_no_skip <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1980>`_
|
||||
Calls H_apply on the HF determinant and selects all connected single and double
|
||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||
|
||||
|
||||
`h_apply_fci_no_skip_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1460>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_fci_no_skip_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1784>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_fci_pt2 <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1253>`_
|
||||
Calls H_apply on the HF determinant and selects all connected single and double
|
||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||
|
||||
|
||||
`h_apply_fci_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L767>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_fci_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L1071>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_pt2_mono_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4222>`_
|
||||
Calls H_apply on the HF determinant and selects all connected single and double
|
||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||
|
||||
|
||||
`h_apply_pt2_mono_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L3734>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_pt2_mono_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4038>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_pt2_mono_di_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L5681>`_
|
||||
Calls H_apply on the HF determinant and selects all connected single and double
|
||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||
|
||||
|
||||
`h_apply_pt2_mono_di_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L5195>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_pt2_mono_di_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L5499>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_select_mono_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L3488>`_
|
||||
Calls H_apply on the HF determinant and selects all connected single and double
|
||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||
|
||||
|
||||
`h_apply_select_mono_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L2966>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_select_mono_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L3290>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_select_mono_di_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4949>`_
|
||||
Calls H_apply on the HF determinant and selects all connected single and double
|
||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||
|
||||
|
||||
`h_apply_select_mono_di_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4429>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_select_mono_di_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/H_apply.irp.f_shell_43#L4753>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`var_pt2_ratio_run <http://github.com/LCPQ/quantum_package/tree/master/src/Full_CI/var_pt2_ratio.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
Needed Modules
|
||||
==============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. 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/src/Perturbation>`_
|
||||
* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
|
||||
* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full>`_
|
||||
* `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>`_
|
||||
|
||||
Documentation
|
||||
=============
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
|
||||
`full_ci <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/full_ci_no_skip.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_apply_fci <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L521>`_
|
||||
Calls H_apply on the HF determinant and selects all connected single and double
|
||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||
|
||||
|
||||
`h_apply_fci_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_fci_mono <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L2720>`_
|
||||
Calls H_apply on the HF determinant and selects all connected single and double
|
||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||
|
||||
|
||||
`h_apply_fci_mono_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L2198>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_fci_mono_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L2522>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_fci_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L325>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_fci_no_skip <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1980>`_
|
||||
Calls H_apply on the HF determinant and selects all connected single and double
|
||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||
|
||||
|
||||
`h_apply_fci_no_skip_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1460>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_fci_no_skip_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1784>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_fci_pt2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1253>`_
|
||||
Calls H_apply on the HF determinant and selects all connected single and double
|
||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||
|
||||
|
||||
`h_apply_fci_pt2_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L767>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_fci_pt2_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L1071>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_pt2_mono_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L4222>`_
|
||||
Calls H_apply on the HF determinant and selects all connected single and double
|
||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||
|
||||
|
||||
`h_apply_pt2_mono_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L3734>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_pt2_mono_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L4038>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_pt2_mono_di_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L5681>`_
|
||||
Calls H_apply on the HF determinant and selects all connected single and double
|
||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||
|
||||
|
||||
`h_apply_pt2_mono_di_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L5195>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_pt2_mono_di_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L5499>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_select_mono_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L3488>`_
|
||||
Calls H_apply on the HF determinant and selects all connected single and double
|
||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||
|
||||
|
||||
`h_apply_select_mono_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L2966>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_select_mono_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L3290>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_select_mono_di_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L4949>`_
|
||||
Calls H_apply on the HF determinant and selects all connected single and double
|
||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||
|
||||
|
||||
`h_apply_select_mono_di_delta_rho_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L4429>`_
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`h_apply_select_mono_di_delta_rho_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/H_apply.irp.f_shell_43#L4753>`_
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
|
||||
`var_pt2_ratio_run <http://github.com/LCPQ/quantum_package/tree/master/plugins/Full_CI/var_pt2_ratio.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
@ -5,42 +5,10 @@ Generators_full Module
|
||||
All the determinants of the wave function are generators. In this way, the Full CI
|
||||
space is explored.
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
`degree_max_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L43>`_
|
||||
Max degree of excitation (respect to HF) of the generators
|
||||
|
||||
|
||||
`n_det_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L3>`_
|
||||
For Single reference wave functions, the number of generators is 1 : the
|
||||
Hartree-Fock determinant
|
||||
|
||||
|
||||
`psi_coef_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L26>`_
|
||||
For Single reference wave functions, the generator is the
|
||||
Hartree-Fock determinant
|
||||
|
||||
|
||||
`psi_det_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L25>`_
|
||||
For Single reference wave functions, the generator is the
|
||||
Hartree-Fock determinant
|
||||
|
||||
|
||||
`select_max <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L66>`_
|
||||
Memo to skip useless selectors
|
||||
|
||||
|
||||
`size_select_max <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full/generators.irp.f#L58>`_
|
||||
Size of the select_max array
|
||||
|
||||
Needed Modules
|
||||
==============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
.. image:: tree_dependency.png
|
||||
@ -48,3 +16,46 @@ Needed Modules
|
||||
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
||||
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
|
||||
|
||||
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>`_
|
||||
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock>`_
|
||||
|
||||
Documentation
|
||||
=============
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
|
||||
`degree_max_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L43>`_
|
||||
Max degree of excitation (respect to HF) of the generators
|
||||
|
||||
|
||||
`n_det_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L3>`_
|
||||
For Single reference wave functions, the number of generators is 1 : the
|
||||
Hartree-Fock determinant
|
||||
|
||||
|
||||
`psi_coef_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L26>`_
|
||||
For Single reference wave functions, the generator is the
|
||||
Hartree-Fock determinant
|
||||
|
||||
|
||||
`psi_det_generators <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L25>`_
|
||||
For Single reference wave functions, the generator is the
|
||||
Hartree-Fock determinant
|
||||
|
||||
|
||||
`select_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L66>`_
|
||||
Memo to skip useless selectors
|
||||
|
||||
|
||||
`size_select_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full/generators.irp.f#L58>`_
|
||||
Size of the select_max array
|
||||
|
||||
|
@ -7,9 +7,20 @@ From the 140 molecules of the G2 set, only LiO, ONa don't converge well.
|
||||
Needed Modules
|
||||
==============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `Integrals_Bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec>`_
|
||||
* `MOGuess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess>`_
|
||||
|
||||
Needed Modules
|
||||
==============
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `Integrals_Bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec>`_
|
||||
@ -17,61 +28,61 @@ Needed Modules
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
`ao_bi_elec_integral_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L102>`_
|
||||
|
||||
`ao_bi_elec_integral_alpha <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L102>`_
|
||||
Alpha Fock matrix in AO basis set
|
||||
|
||||
|
||||
`ao_bi_elec_integral_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L103>`_
|
||||
`ao_bi_elec_integral_beta <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L103>`_
|
||||
Alpha Fock matrix in AO basis set
|
||||
|
||||
|
||||
`create_guess <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L13>`_
|
||||
`create_guess <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/SCF.irp.f#L13>`_
|
||||
Create an MO guess if no MOs are present in the EZFIO directory
|
||||
|
||||
|
||||
`damping_scf <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/damping_SCF.irp.f#L1>`_
|
||||
`damping_scf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/damping_SCF.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`diagonal_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L1>`_
|
||||
`diagonal_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/diagonalize_fock.irp.f#L1>`_
|
||||
Diagonal Fock matrix in the MO basis
|
||||
|
||||
|
||||
`diagonal_fock_matrix_mo_sum <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L67>`_
|
||||
`diagonal_fock_matrix_mo_sum <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/diagonalize_fock.irp.f#L67>`_
|
||||
diagonal element of the fock matrix calculated as the sum over all the interactions
|
||||
with all the electrons in the RHF determinant
|
||||
diagonal_Fock_matrix_mo_sum(i) = sum_{j=1, N_elec} 2 J_ij -K_ij
|
||||
|
||||
|
||||
`eigenvectors_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L2>`_
|
||||
`eigenvectors_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/diagonalize_fock.irp.f#L2>`_
|
||||
Diagonal Fock matrix in the MO basis
|
||||
|
||||
|
||||
`fock_matrix_alpha_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L83>`_
|
||||
`fock_matrix_alpha_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L83>`_
|
||||
Alpha Fock matrix in AO basis set
|
||||
|
||||
|
||||
`fock_matrix_alpha_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L231>`_
|
||||
`fock_matrix_alpha_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L231>`_
|
||||
Fock matrix on the MO basis
|
||||
|
||||
|
||||
`fock_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L289>`_
|
||||
`fock_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L289>`_
|
||||
Fock matrix in AO basis set
|
||||
|
||||
|
||||
`fock_matrix_beta_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L84>`_
|
||||
`fock_matrix_beta_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L84>`_
|
||||
Alpha Fock matrix in AO basis set
|
||||
|
||||
|
||||
`fock_matrix_beta_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L251>`_
|
||||
`fock_matrix_beta_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L251>`_
|
||||
Fock matrix on the MO basis
|
||||
|
||||
|
||||
`fock_matrix_diag_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L2>`_
|
||||
`fock_matrix_diag_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L2>`_
|
||||
Fock matrix on the MO basis.
|
||||
For open shells, the ROHF Fock Matrix is
|
||||
.br
|
||||
@ -87,7 +98,7 @@ Documentation
|
||||
.br
|
||||
|
||||
|
||||
`fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L1>`_
|
||||
`fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L1>`_
|
||||
Fock matrix on the MO basis.
|
||||
For open shells, the ROHF Fock Matrix is
|
||||
.br
|
||||
@ -103,53 +114,53 @@ Documentation
|
||||
.br
|
||||
|
||||
|
||||
`fock_mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L332>`_
|
||||
`fock_mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L332>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`guess <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Huckel_guess.irp.f#L1>`_
|
||||
`guess <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Huckel_guess.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`hf_density_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L27>`_
|
||||
`hf_density_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/HF_density_matrix_ao.irp.f#L27>`_
|
||||
S^-1 Density matrix in the AO basis S^-1
|
||||
|
||||
|
||||
`hf_density_matrix_ao_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L1>`_
|
||||
`hf_density_matrix_ao_alpha <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/HF_density_matrix_ao.irp.f#L1>`_
|
||||
S^-1 x Alpha density matrix in the AO basis x S^-1
|
||||
|
||||
|
||||
`hf_density_matrix_ao_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L14>`_
|
||||
`hf_density_matrix_ao_beta <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/HF_density_matrix_ao.irp.f#L14>`_
|
||||
S^-1 Beta density matrix in the AO basis x S^-1
|
||||
|
||||
|
||||
`hf_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L270>`_
|
||||
`hf_energy <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/Fock_matrix.irp.f#L270>`_
|
||||
Hartree-Fock energy
|
||||
|
||||
|
||||
`huckel_guess <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/huckel.irp.f#L1>`_
|
||||
`huckel_guess <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/huckel.irp.f#L1>`_
|
||||
Build the MOs using the extended Huckel model
|
||||
|
||||
|
||||
`mo_guess_type <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ezfio_interface.irp.f#L28>`_
|
||||
`mo_guess_type <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L28>`_
|
||||
Initial MO guess. Can be [ Huckel | HCore ]
|
||||
|
||||
|
||||
`n_it_scf_max <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ezfio_interface.irp.f#L6>`_
|
||||
`n_it_scf_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L6>`_
|
||||
Maximum number of SCF iterations
|
||||
|
||||
|
||||
`run <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L38>`_
|
||||
`run <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/SCF.irp.f#L38>`_
|
||||
Run SCF calculation
|
||||
|
||||
|
||||
`scf <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/SCF.irp.f#L1>`_
|
||||
`scf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/SCF.irp.f#L1>`_
|
||||
Produce `Hartree_Fock` MO orbital
|
||||
output: mo_basis.mo_tot_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ
|
||||
output: hartree_fock.energy
|
||||
optional: mo_basis.mo_coef
|
||||
|
||||
|
||||
`thresh_scf <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ezfio_interface.irp.f#L46>`_
|
||||
`thresh_scf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock/ezfio_interface.irp.f#L46>`_
|
||||
Threshold on the convergence of the Hartree Fock energy
|
||||
|
||||
|
@ -67,115 +67,137 @@ Assumptions
|
||||
pt2_....
|
||||
|
||||
|
||||
Documentation
|
||||
=============
|
||||
Needed Modules
|
||||
==============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
`do_pt2_end <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/ezfio_interface.irp.f#L6>`_
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `Properties <http://github.com/LCPQ/quantum_package/tree/master/src/Properties>`_
|
||||
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
|
||||
|
||||
Needed Modules
|
||||
==============
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `Properties <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties>`_
|
||||
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock>`_
|
||||
|
||||
Documentation
|
||||
=============
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
|
||||
`do_pt2_end <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/ezfio_interface.irp.f#L6>`_
|
||||
If true, compute the PT2 at the end of the selection
|
||||
|
||||
|
||||
`fill_h_apply_buffer_selection <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L1>`_
|
||||
`fill_h_apply_buffer_selection <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/selection.irp.f#L1>`_
|
||||
Fill the H_apply buffer with determiants for the selection
|
||||
|
||||
|
||||
`max_exc_pert <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/exc_max.irp.f#L1>`_
|
||||
`max_exc_pert <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/exc_max.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`perturb_buffer_by_mono_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L161>`_
|
||||
`perturb_buffer_by_mono_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L161>`_
|
||||
Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_by_mono_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L896>`_
|
||||
`perturb_buffer_by_mono_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L896>`_
|
||||
Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_by_mono_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L686>`_
|
||||
`perturb_buffer_by_mono_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L686>`_
|
||||
Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_by_mono_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L791>`_
|
||||
`perturb_buffer_by_mono_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L791>`_
|
||||
Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_by_mono_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L581>`_
|
||||
`perturb_buffer_by_mono_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L581>`_
|
||||
Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_by_mono_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L476>`_
|
||||
`perturb_buffer_by_mono_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L476>`_
|
||||
Applly pertubration ``epstein_nesbet_sc2_no_projected`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_by_mono_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L371>`_
|
||||
`perturb_buffer_by_mono_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L371>`_
|
||||
Applly pertubration ``epstein_nesbet_sc2_projected`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_by_mono_h_core <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L266>`_
|
||||
`perturb_buffer_by_mono_h_core <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L266>`_
|
||||
Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_by_mono_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L56>`_
|
||||
`perturb_buffer_by_mono_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L56>`_
|
||||
Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L110>`_
|
||||
`perturb_buffer_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L110>`_
|
||||
Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L845>`_
|
||||
`perturb_buffer_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L845>`_
|
||||
Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L635>`_
|
||||
`perturb_buffer_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L635>`_
|
||||
Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L740>`_
|
||||
`perturb_buffer_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L740>`_
|
||||
Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L530>`_
|
||||
`perturb_buffer_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L530>`_
|
||||
Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L425>`_
|
||||
`perturb_buffer_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L425>`_
|
||||
Applly pertubration ``epstein_nesbet_sc2_no_projected`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L320>`_
|
||||
`perturb_buffer_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L320>`_
|
||||
Applly pertubration ``epstein_nesbet_sc2_projected`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_h_core <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L215>`_
|
||||
`perturb_buffer_h_core <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L215>`_
|
||||
Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`perturb_buffer_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L5>`_
|
||||
`perturb_buffer_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L5>`_
|
||||
Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
|
||||
`pt2_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/delta_rho_perturbation.irp.f#L1>`_
|
||||
`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.
|
||||
@ -196,7 +218,7 @@ Documentation
|
||||
.br
|
||||
|
||||
|
||||
`pt2_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/dipole_moment.irp.f#L1>`_
|
||||
`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
|
||||
for the various n_st states, at various level of theory.
|
||||
@ -217,7 +239,7 @@ Documentation
|
||||
.br
|
||||
|
||||
|
||||
`pt2_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/epstein_nesbet.irp.f#L1>`_
|
||||
`pt2_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/epstein_nesbet.irp.f#L1>`_
|
||||
compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
|
||||
.br
|
||||
for the various N_st states.
|
||||
@ -228,7 +250,7 @@ Documentation
|
||||
.br
|
||||
|
||||
|
||||
`pt2_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/epstein_nesbet.irp.f#L45>`_
|
||||
`pt2_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/epstein_nesbet.irp.f#L45>`_
|
||||
compute the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution
|
||||
.br
|
||||
for the various N_st states.
|
||||
@ -239,7 +261,7 @@ Documentation
|
||||
.br
|
||||
|
||||
|
||||
`pt2_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/pert_sc2.irp.f#L186>`_
|
||||
`pt2_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pert_sc2.irp.f#L186>`_
|
||||
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
|
||||
@ -250,7 +272,7 @@ Documentation
|
||||
.br
|
||||
|
||||
|
||||
`pt2_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/pert_sc2.irp.f#L87>`_
|
||||
`pt2_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pert_sc2.irp.f#L87>`_
|
||||
compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
|
||||
.br
|
||||
for the various N_st states,
|
||||
@ -274,7 +296,7 @@ Documentation
|
||||
H_pert_diag = <HF|H|det_pert> c_pert
|
||||
|
||||
|
||||
`pt2_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/pert_sc2.irp.f#L2>`_
|
||||
`pt2_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pert_sc2.irp.f#L2>`_
|
||||
compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
|
||||
.br
|
||||
for the various N_st states,
|
||||
@ -298,7 +320,7 @@ Documentation
|
||||
H_pert_diag = <HF|H|det_pert> c_pert
|
||||
|
||||
|
||||
`pt2_h_core <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/pert_single.irp.f#L1>`_
|
||||
`pt2_h_core <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pert_single.irp.f#L1>`_
|
||||
compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
|
||||
.br
|
||||
for the various N_st states.
|
||||
@ -309,12 +331,12 @@ Documentation
|
||||
.br
|
||||
|
||||
|
||||
`pt2_max <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/ezfio_interface.irp.f#L28>`_
|
||||
`pt2_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/ezfio_interface.irp.f#L28>`_
|
||||
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/src/Perturbation/Moller_plesset.irp.f#L1>`_
|
||||
`pt2_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/Moller_plesset.irp.f#L1>`_
|
||||
compute the standard Moller-Plesset perturbative first order coefficient and second order energetic contribution
|
||||
.br
|
||||
for the various n_st states.
|
||||
@ -325,39 +347,28 @@ Documentation
|
||||
.br
|
||||
|
||||
|
||||
`remove_small_contributions <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L87>`_
|
||||
`remove_small_contributions <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/selection.irp.f#L87>`_
|
||||
Remove determinants with small contributions. N_states is assumed to be
|
||||
provided.
|
||||
|
||||
|
||||
`repeat_all_e_corr <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/pert_sc2.irp.f#L156>`_
|
||||
`repeat_all_e_corr <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/pert_sc2.irp.f#L156>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`selection_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L74>`_
|
||||
`selection_criterion <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/selection.irp.f#L74>`_
|
||||
Threshold to select determinants. Set by selection routines.
|
||||
|
||||
|
||||
`selection_criterion_factor <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L76>`_
|
||||
`selection_criterion_factor <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/selection.irp.f#L76>`_
|
||||
Threshold to select determinants. Set by selection routines.
|
||||
|
||||
|
||||
`selection_criterion_min <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L75>`_
|
||||
`selection_criterion_min <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/selection.irp.f#L75>`_
|
||||
Threshold to select determinants. Set by selection routines.
|
||||
|
||||
|
||||
`var_pt2_ratio <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/ezfio_interface.irp.f#L51>`_
|
||||
`var_pt2_ratio <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/ezfio_interface.irp.f#L51>`_
|
||||
The selection process stops when the energy ratio variational/(variational+PT2)
|
||||
is equal to var_pt2_ratio
|
||||
|
||||
Needed Modules
|
||||
==============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `Properties <http://github.com/LCPQ/quantum_package/tree/master/src/Properties>`_
|
||||
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
|
||||
|
||||
|
@ -2,47 +2,67 @@
|
||||
Properties Module
|
||||
=================
|
||||
|
||||
Documentation
|
||||
=============
|
||||
Needed Modules
|
||||
==============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
`ao_integrated_delta_rho_all_points <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/delta_rho.irp.f#L61>`_
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
||||
|
||||
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.
|
||||
|
||||
|
||||
`ao_integrated_delta_rho_all_points <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/delta_rho.irp.f#L61>`_
|
||||
array of the overlap in x,y between the AO function and integrated between [z,z+dz] in the z axis
|
||||
for all the z points that are given (N_z_pts)
|
||||
|
||||
|
||||
`ao_integrated_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/delta_rho.irp.f#L130>`_
|
||||
`ao_integrated_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/delta_rho.irp.f#L130>`_
|
||||
array of the overlap in x,y between the AO function and integrated between [z,z+dz] in the z axis
|
||||
for one specific z point
|
||||
|
||||
|
||||
`average_position <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/properties.irp.f#L1>`_
|
||||
`average_position <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/properties.irp.f#L1>`_
|
||||
average_position(1) = <psi_det|X|psi_det>
|
||||
average_position(2) = <psi_det|Y|psi_det>
|
||||
average_position(3) = <psi_det|Z|psi_det>
|
||||
|
||||
|
||||
`average_spread <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/properties.irp.f#L27>`_
|
||||
`average_spread <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/properties.irp.f#L27>`_
|
||||
average_spread(1) = <psi_det|X^2|psi_det>
|
||||
average_spread(2) = <psi_det|Y^2|psi_det>
|
||||
average_spread(3) = <psi_det|Z^2|psi_det>
|
||||
|
||||
|
||||
`delta_z <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/delta_rho.irp.f#L4>`_
|
||||
`delta_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/delta_rho.irp.f#L4>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`diag_o1_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/slater_rules_mono_electronic.irp.f#L91>`_
|
||||
`diag_o1_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/slater_rules_mono_electronic.irp.f#L91>`_
|
||||
Computes <i|O1|i>
|
||||
|
||||
|
||||
`diag_o1_mat_elem_alpha_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/slater_rules_mono_electronic.irp.f#L210>`_
|
||||
`diag_o1_mat_elem_alpha_beta <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/slater_rules_mono_electronic.irp.f#L210>`_
|
||||
Computes <i|O1(alpha) -O1(beta)|i>
|
||||
|
||||
|
||||
`filter_connected_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/slater_rules_mono_electronic.irp.f#L240>`_
|
||||
`filter_connected_mono <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/slater_rules_mono_electronic.irp.f#L240>`_
|
||||
Filters out the determinants that are not connected through PURE
|
||||
.br
|
||||
MONO EXCITATIONS OPERATORS (a^{\dagger}j a_i)
|
||||
@ -56,99 +76,89 @@ Documentation
|
||||
idx(0) is the number of determinants that interact with key1
|
||||
|
||||
|
||||
`get_average <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/average.irp.f#L1>`_
|
||||
`get_average <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/average.irp.f#L1>`_
|
||||
computes the average value of a pure MONO ELECTRONIC OPERATOR
|
||||
whom integrals on the MO basis are stored in "array"
|
||||
and with the density is stored in "density"
|
||||
|
||||
|
||||
`i_o1_j <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/slater_rules_mono_electronic.irp.f#L1>`_
|
||||
`i_o1_j <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/slater_rules_mono_electronic.irp.f#L1>`_
|
||||
Returns <i|O1|j> where i and j are determinants
|
||||
and O1 is a ONE BODY OPERATOR
|
||||
array is the array of the mono electronic operator
|
||||
on the MO basis
|
||||
|
||||
|
||||
`i_o1_j_alpha_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/slater_rules_mono_electronic.irp.f#L158>`_
|
||||
`i_o1_j_alpha_beta <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/slater_rules_mono_electronic.irp.f#L158>`_
|
||||
Returns <i|O1(alpha) - O1(beta)|j> where i and j are determinants
|
||||
and O1 is a ONE BODY OPERATOR
|
||||
array is the array of the mono electronic operator
|
||||
on the MO basis
|
||||
|
||||
|
||||
`i_o1_psi <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/slater_rules_mono_electronic.irp.f#L52>`_
|
||||
`i_o1_psi <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/slater_rules_mono_electronic.irp.f#L52>`_
|
||||
<key|O1|psi> for the various Nstates
|
||||
and O1 is a ONE BODY OPERATOR
|
||||
array is the array of the mono electronic operator
|
||||
on the MO basis
|
||||
|
||||
|
||||
`i_o1_psi_alpha_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/slater_rules_mono_electronic.irp.f#L119>`_
|
||||
`i_o1_psi_alpha_beta <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/slater_rules_mono_electronic.irp.f#L119>`_
|
||||
<key|O1(alpha) - O1(beta)|psi> for the various Nstates
|
||||
and O1 is a ONE BODY OPERATOR
|
||||
array is the array of the mono electronic operator
|
||||
on the MO basis
|
||||
|
||||
|
||||
`i_unit_integrated_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/delta_rho.irp.f#L118>`_
|
||||
`i_unit_integrated_delta_rho <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/delta_rho.irp.f#L118>`_
|
||||
fortran unit for the writing of the integrated delta_rho
|
||||
|
||||
|
||||
`integrated_delta_rho_all_points <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/delta_rho.irp.f#L15>`_
|
||||
`integrated_delta_rho_all_points <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/delta_rho.irp.f#L15>`_
|
||||
.br
|
||||
integrated_rho(alpha,z) - integrated_rho(beta,z) for all the z points
|
||||
chosen
|
||||
.br
|
||||
|
||||
|
||||
`integrated_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/delta_rho.irp.f#L212>`_
|
||||
`integrated_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/delta_rho.irp.f#L212>`_
|
||||
.br
|
||||
integral (x,y) and (z,z+delta_z) of rho(alpha) - rho(beta)
|
||||
on the MO basis
|
||||
.br
|
||||
|
||||
|
||||
`mo_integrated_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/delta_rho.irp.f#L184>`_
|
||||
`mo_integrated_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/delta_rho.irp.f#L184>`_
|
||||
.br
|
||||
array of the integrals needed of integrated_rho(alpha,z) - integrated_rho(beta,z) for z = z_one_point
|
||||
on the MO basis
|
||||
.br
|
||||
|
||||
|
||||
`n_z_pts <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/delta_rho.irp.f#L1>`_
|
||||
`n_z_pts <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/delta_rho.irp.f#L1>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`test_average_value <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/routines_test.irp.f#L3>`_
|
||||
`test_average_value <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/routines_test.irp.f#L3>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`test_average_value_alpha_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/routines_test.irp.f#L25>`_
|
||||
`test_average_value_alpha_beta <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/routines_test.irp.f#L25>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`test_dm <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/routines_test.irp.f#L56>`_
|
||||
`test_dm <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/routines_test.irp.f#L56>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`z_max <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/delta_rho.irp.f#L3>`_
|
||||
`z_max <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/delta_rho.irp.f#L3>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`z_min <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/delta_rho.irp.f#L2>`_
|
||||
`z_min <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/delta_rho.irp.f#L2>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`z_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/Properties/ezfio_interface.irp.f#L6>`_
|
||||
`z_one_point <http://github.com/LCPQ/quantum_package/tree/master/plugins/Properties/ezfio_interface.irp.f#L6>`_
|
||||
z point on which the integrated delta rho is calculated
|
||||
|
||||
Needed Modules
|
||||
==============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
||||
|
||||
|
@ -2,183 +2,10 @@
|
||||
Selectors_full Module
|
||||
=====================
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
`coef_hf_selector <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/e_corr_selectors.irp.f#L28>`_
|
||||
energy of correlation per determinant respect to the Hartree Fock determinant
|
||||
.br
|
||||
for the all the double excitations in the selectors determinants
|
||||
.br
|
||||
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
|
||||
.br
|
||||
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
||||
.br
|
||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
||||
|
||||
|
||||
`delta_e_per_selector <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/e_corr_selectors.irp.f#L33>`_
|
||||
energy of correlation per determinant respect to the Hartree Fock determinant
|
||||
.br
|
||||
for the all the double excitations in the selectors determinants
|
||||
.br
|
||||
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
|
||||
.br
|
||||
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
||||
.br
|
||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
||||
|
||||
|
||||
`double_index_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/e_corr_selectors.irp.f#L4>`_
|
||||
degree of excitation respect to Hartree Fock for the wave function
|
||||
.br
|
||||
for the all the selectors determinants
|
||||
.br
|
||||
double_index_selectors = list of the index of the double excitations
|
||||
.br
|
||||
n_double_selectors = number of double excitations in the selectors determinants
|
||||
|
||||
|
||||
`e_corr_double_only <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/e_corr_selectors.irp.f#L34>`_
|
||||
energy of correlation per determinant respect to the Hartree Fock determinant
|
||||
.br
|
||||
for the all the double excitations in the selectors determinants
|
||||
.br
|
||||
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
|
||||
.br
|
||||
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
||||
.br
|
||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
||||
|
||||
|
||||
`e_corr_per_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/e_corr_selectors.irp.f#L31>`_
|
||||
energy of correlation per determinant respect to the Hartree Fock determinant
|
||||
.br
|
||||
for the all the double excitations in the selectors determinants
|
||||
.br
|
||||
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
|
||||
.br
|
||||
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
||||
.br
|
||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
||||
|
||||
|
||||
`e_corr_second_order <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/e_corr_selectors.irp.f#L35>`_
|
||||
energy of correlation per determinant respect to the Hartree Fock determinant
|
||||
.br
|
||||
for the all the double excitations in the selectors determinants
|
||||
.br
|
||||
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
|
||||
.br
|
||||
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
||||
.br
|
||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
||||
|
||||
|
||||
`exc_degree_per_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/e_corr_selectors.irp.f#L3>`_
|
||||
degree of excitation respect to Hartree Fock for the wave function
|
||||
.br
|
||||
for the all the selectors determinants
|
||||
.br
|
||||
double_index_selectors = list of the index of the double excitations
|
||||
.br
|
||||
n_double_selectors = number of double excitations in the selectors determinants
|
||||
|
||||
|
||||
`i_h_hf_per_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/e_corr_selectors.irp.f#L32>`_
|
||||
energy of correlation per determinant respect to the Hartree Fock determinant
|
||||
.br
|
||||
for the all the double excitations in the selectors determinants
|
||||
.br
|
||||
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
|
||||
.br
|
||||
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
||||
.br
|
||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
||||
|
||||
|
||||
`inv_selectors_coef_hf <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/e_corr_selectors.irp.f#L29>`_
|
||||
energy of correlation per determinant respect to the Hartree Fock determinant
|
||||
.br
|
||||
for the all the double excitations in the selectors determinants
|
||||
.br
|
||||
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
|
||||
.br
|
||||
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
||||
.br
|
||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
||||
|
||||
|
||||
`inv_selectors_coef_hf_squared <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/e_corr_selectors.irp.f#L30>`_
|
||||
energy of correlation per determinant respect to the Hartree Fock determinant
|
||||
.br
|
||||
for the all the double excitations in the selectors determinants
|
||||
.br
|
||||
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
|
||||
.br
|
||||
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
||||
.br
|
||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
||||
|
||||
|
||||
`n_det_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/selectors.irp.f#L8>`_
|
||||
For Single reference wave functions, the number of selectors is 1 : the
|
||||
Hartree-Fock determinant
|
||||
|
||||
|
||||
`n_double_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/e_corr_selectors.irp.f#L5>`_
|
||||
degree of excitation respect to Hartree Fock for the wave function
|
||||
.br
|
||||
for the all the selectors determinants
|
||||
.br
|
||||
double_index_selectors = list of the index of the double excitations
|
||||
.br
|
||||
n_double_selectors = number of double excitations in the selectors determinants
|
||||
|
||||
|
||||
`psi_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/selectors.irp.f#L30>`_
|
||||
Determinants on which we apply <i|H|psi> for perturbation.
|
||||
|
||||
|
||||
`psi_selectors_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/selectors.irp.f#L64>`_
|
||||
Determinants on which we apply <i|H|j>.
|
||||
They are sorted by the 3 highest electrons in the alpha part,
|
||||
then by the 3 highest electrons in the beta part to accelerate
|
||||
the research of connected determinants.
|
||||
|
||||
|
||||
`psi_selectors_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/selectors.irp.f#L31>`_
|
||||
Determinants on which we apply <i|H|psi> for perturbation.
|
||||
|
||||
|
||||
`psi_selectors_coef_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/selectors.irp.f#L65>`_
|
||||
Determinants on which we apply <i|H|j>.
|
||||
They are sorted by the 3 highest electrons in the alpha part,
|
||||
then by the 3 highest electrons in the beta part to accelerate
|
||||
the research of connected determinants.
|
||||
|
||||
|
||||
`psi_selectors_diag_h_mat <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/selectors.irp.f#L51>`_
|
||||
Diagonal elements of the H matrix for each selectors
|
||||
|
||||
|
||||
`psi_selectors_next_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/selectors.irp.f#L66>`_
|
||||
Determinants on which we apply <i|H|j>.
|
||||
They are sorted by the 3 highest electrons in the alpha part,
|
||||
then by the 3 highest electrons in the beta part to accelerate
|
||||
the research of connected determinants.
|
||||
|
||||
|
||||
`psi_selectors_size <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/selectors.irp.f#L3>`_
|
||||
Undocumented
|
||||
|
||||
Needed Modules
|
||||
==============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
.. image:: tree_dependency.png
|
||||
@ -186,3 +13,187 @@ Needed Modules
|
||||
* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
|
||||
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
|
||||
|
||||
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>`_
|
||||
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock>`_
|
||||
|
||||
Documentation
|
||||
=============
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
|
||||
`coef_hf_selector <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L28>`_
|
||||
energy of correlation per determinant respect to the Hartree Fock determinant
|
||||
.br
|
||||
for the all the double excitations in the selectors determinants
|
||||
.br
|
||||
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
|
||||
.br
|
||||
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
||||
.br
|
||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
||||
|
||||
|
||||
`delta_e_per_selector <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L33>`_
|
||||
energy of correlation per determinant respect to the Hartree Fock determinant
|
||||
.br
|
||||
for the all the double excitations in the selectors determinants
|
||||
.br
|
||||
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
|
||||
.br
|
||||
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
||||
.br
|
||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
||||
|
||||
|
||||
`double_index_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L4>`_
|
||||
degree of excitation respect to Hartree Fock for the wave function
|
||||
.br
|
||||
for the all the selectors determinants
|
||||
.br
|
||||
double_index_selectors = list of the index of the double excitations
|
||||
.br
|
||||
n_double_selectors = number of double excitations in the selectors determinants
|
||||
|
||||
|
||||
`e_corr_double_only <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L34>`_
|
||||
energy of correlation per determinant respect to the Hartree Fock determinant
|
||||
.br
|
||||
for the all the double excitations in the selectors determinants
|
||||
.br
|
||||
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
|
||||
.br
|
||||
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
||||
.br
|
||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
||||
|
||||
|
||||
`e_corr_per_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L31>`_
|
||||
energy of correlation per determinant respect to the Hartree Fock determinant
|
||||
.br
|
||||
for the all the double excitations in the selectors determinants
|
||||
.br
|
||||
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
|
||||
.br
|
||||
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
||||
.br
|
||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
||||
|
||||
|
||||
`e_corr_second_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L35>`_
|
||||
energy of correlation per determinant respect to the Hartree Fock determinant
|
||||
.br
|
||||
for the all the double excitations in the selectors determinants
|
||||
.br
|
||||
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
|
||||
.br
|
||||
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
||||
.br
|
||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
||||
|
||||
|
||||
`exc_degree_per_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L3>`_
|
||||
degree of excitation respect to Hartree Fock for the wave function
|
||||
.br
|
||||
for the all the selectors determinants
|
||||
.br
|
||||
double_index_selectors = list of the index of the double excitations
|
||||
.br
|
||||
n_double_selectors = number of double excitations in the selectors determinants
|
||||
|
||||
|
||||
`i_h_hf_per_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L32>`_
|
||||
energy of correlation per determinant respect to the Hartree Fock determinant
|
||||
.br
|
||||
for the all the double excitations in the selectors determinants
|
||||
.br
|
||||
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
|
||||
.br
|
||||
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
||||
.br
|
||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
||||
|
||||
|
||||
`inv_selectors_coef_hf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L29>`_
|
||||
energy of correlation per determinant respect to the Hartree Fock determinant
|
||||
.br
|
||||
for the all the double excitations in the selectors determinants
|
||||
.br
|
||||
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
|
||||
.br
|
||||
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
||||
.br
|
||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
||||
|
||||
|
||||
`inv_selectors_coef_hf_squared <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L30>`_
|
||||
energy of correlation per determinant respect to the Hartree Fock determinant
|
||||
.br
|
||||
for the all the double excitations in the selectors determinants
|
||||
.br
|
||||
E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
|
||||
.br
|
||||
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
||||
.br
|
||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
||||
|
||||
|
||||
`n_det_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L8>`_
|
||||
For Single reference wave functions, the number of selectors is 1 : the
|
||||
Hartree-Fock determinant
|
||||
|
||||
|
||||
`n_double_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L5>`_
|
||||
degree of excitation respect to Hartree Fock for the wave function
|
||||
.br
|
||||
for the all the selectors determinants
|
||||
.br
|
||||
double_index_selectors = list of the index of the double excitations
|
||||
.br
|
||||
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>`_
|
||||
Determinants on which we apply <i|H|psi> for perturbation.
|
||||
|
||||
|
||||
`psi_selectors_ab <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L64>`_
|
||||
Determinants on which we apply <i|H|j>.
|
||||
They are sorted by the 3 highest electrons in the alpha part,
|
||||
then by the 3 highest electrons in the beta part to accelerate
|
||||
the research of connected determinants.
|
||||
|
||||
|
||||
`psi_selectors_coef <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L31>`_
|
||||
Determinants on which we apply <i|H|psi> for perturbation.
|
||||
|
||||
|
||||
`psi_selectors_coef_ab <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L65>`_
|
||||
Determinants on which we apply <i|H|j>.
|
||||
They are sorted by the 3 highest electrons in the alpha part,
|
||||
then by the 3 highest electrons in the beta part to accelerate
|
||||
the research of connected determinants.
|
||||
|
||||
|
||||
`psi_selectors_diag_h_mat <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L51>`_
|
||||
Diagonal elements of the H matrix for each selectors
|
||||
|
||||
|
||||
`psi_selectors_next_ab <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L66>`_
|
||||
Determinants on which we apply <i|H|j>.
|
||||
They are sorted by the 3 highest electrons in the alpha part,
|
||||
then by the 3 highest electrons in the beta part to accelerate
|
||||
the research of connected determinants.
|
||||
|
||||
|
||||
`psi_selectors_size <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L3>`_
|
||||
Undocumented
|
||||
|
||||
|
@ -23,12 +23,11 @@ except ImportError:
|
||||
"..",
|
||||
"..",
|
||||
"quantum_package.rc"))
|
||||
print """
|
||||
Error:
|
||||
source %s
|
||||
""" % f
|
||||
|
||||
print "\n".join(["", "Error:", "source %s" % f, ""])
|
||||
sys.exit(1)
|
||||
|
||||
|
||||
# __
|
||||
# /__ | _ |_ _. | _. ._ o _. |_ | _ _
|
||||
# \_| | (_) |_) (_| | \/ (_| | | (_| |_) | (/_ _>
|
||||
@ -516,7 +515,7 @@ def ninja_readme_rule():
|
||||
For not dealted the readme when ninja -t clean and the generator option
|
||||
"""
|
||||
l_string = ["rule build_readme",
|
||||
" command = cd $module_abs ; update_README.py $module_root",
|
||||
" command = qp_update_readme.py $module_abs --root_module $module_root",
|
||||
" description = update_README $module_rel",
|
||||
" generator = 1", ""]
|
||||
|
||||
@ -552,7 +551,8 @@ def ninja_readme_build(path_module, d_irp, dict_root_path):
|
||||
# /
|
||||
def get_binaries(path_module):
|
||||
"""
|
||||
Return the list of binaries (Path= namedtuple('Path', ['abs', 'rel']) for a module
|
||||
Return the list of binaries
|
||||
(Path= namedtuple('Path', ['abs', 'rel']) for a module
|
||||
"""
|
||||
import subprocess
|
||||
|
||||
@ -666,20 +666,26 @@ def ninja_binaries_build(path_module, l_children, d_binaries):
|
||||
# s t r i n g #
|
||||
# ~#~#~#~#~#~ #
|
||||
|
||||
path_readme = os.path.join(path_module.abs, "README.rst")
|
||||
path_png = os.path.join(path_module.abs, "tree_dependency.png")
|
||||
|
||||
l_string = ["build {0}: build_binaries {1} {2}".format(" ".join(l_abs_bin),
|
||||
EZFIO_LIB,
|
||||
ninja_module_path),
|
||||
" module_abs = {0}".format(path_module.abs),
|
||||
" module_rel = {0}".format(path_module.rel), ""]
|
||||
|
||||
l_string += ["build module_{0}: phony {1} {2} {3}".format(path_module.rel,
|
||||
" ".join(l_abs_bin),
|
||||
path_readme,
|
||||
path_png
|
||||
), ""]
|
||||
return l_string
|
||||
|
||||
|
||||
def ninja_module_build(path_module, d_binaries):
|
||||
|
||||
l_abs_bin = [binary.abs for binary in d_binaries[path_module]]
|
||||
|
||||
path_readme = os.path.join(path_module.abs, "README.rst")
|
||||
path_png = os.path.join(path_module.abs, "tree_dependency.png")
|
||||
|
||||
l_string = ["build module_{0}: phony {1} {2} {3}".format(path_module.rel,
|
||||
" ".join(l_abs_bin),
|
||||
path_readme,
|
||||
path_png), ""]
|
||||
|
||||
return l_string
|
||||
|
||||
@ -723,7 +729,7 @@ def ninja_dot_tree_build(path_module, l_module):
|
||||
# |\/| _ _| | _
|
||||
# | | (_) (_| |_| | (/_
|
||||
#
|
||||
def create_build_ninja_module(path_module):
|
||||
def save_subninja_file(path_module):
|
||||
l_string = ["builddir = {0}".format(os.path.dirname(ROOT_BUILD_NINJA)),
|
||||
""]
|
||||
|
||||
@ -732,17 +738,19 @@ def create_build_ninja_module(path_module):
|
||||
""]
|
||||
|
||||
l_string += ["rule make_local_binaries",
|
||||
" command = ninja -f {0} module_{1}".format(
|
||||
ROOT_BUILD_NINJA, path_module.rel), " pool = console",
|
||||
" command = ninja -f {0} module_{1}".format(ROOT_BUILD_NINJA, path_module.rel),
|
||||
" pool = console",
|
||||
" description = Compile only {0}".format(path_module.rel),
|
||||
""]
|
||||
|
||||
l_string += ["rule make_all_binaries",
|
||||
" command = ninja -f {0}".format(ROOT_BUILD_NINJA),
|
||||
" pool = console", " description = Compiling all modules",
|
||||
" pool = console",
|
||||
" description = Compiling all modules",
|
||||
""]
|
||||
|
||||
l_string += ["rule make_clean", " command = module_handler.py clean {0}".format(path_module.rel),
|
||||
l_string += ["rule make_clean",
|
||||
" command = module_handler.py clean {0}".format(path_module.rel),
|
||||
" description = Cleaning module {0}".format(path_module.rel),
|
||||
""]
|
||||
|
||||
@ -766,7 +774,7 @@ def create_build_ninja_global():
|
||||
" command = {0} update".format(__file__),
|
||||
""]
|
||||
|
||||
l_string += ["rule make_all_binaries",
|
||||
l_string += ["rule make_all",
|
||||
" command = ninja -f {0}".format(ROOT_BUILD_NINJA),
|
||||
" pool = console", " description = Compiling all modules",
|
||||
""]
|
||||
@ -777,7 +785,7 @@ def create_build_ninja_global():
|
||||
|
||||
l_string += ["build dummy_target: update_build_ninja_root",
|
||||
"",
|
||||
"build all: make_all_binaries dummy_target",
|
||||
"build all: make_all dummy_target",
|
||||
"default all",
|
||||
"",
|
||||
"build clean: make_clean dummy_target",
|
||||
@ -921,9 +929,6 @@ if __name__ == "__main__":
|
||||
|
||||
for module_to_compile in l_module:
|
||||
|
||||
if arguments["--development"]:
|
||||
create_build_ninja_module(module_to_compile)
|
||||
|
||||
# ~#~#~#~#~#~#~#~ #
|
||||
# S y m l i n k #
|
||||
# ~#~#~#~#~#~#~#~ #
|
||||
@ -941,8 +946,14 @@ if __name__ == "__main__":
|
||||
l_string += ninja_binaries_build(module_to_compile, l_children,
|
||||
d_binaries)
|
||||
|
||||
l_string += ninja_gitignore_build(module_to_compile, d_binaries,
|
||||
l_symlink)
|
||||
if arguments["--development"]:
|
||||
|
||||
l_string += ninja_module_build(module_to_compile, d_binaries)
|
||||
|
||||
l_string += ninja_gitignore_build(module_to_compile, d_binaries,
|
||||
l_symlink)
|
||||
|
||||
save_subninja_file(module_to_compile)
|
||||
|
||||
# ~#~#~#~#~ #
|
||||
# S a v e s #
|
||||
|
@ -23,16 +23,19 @@ import shutil
|
||||
|
||||
try:
|
||||
from docopt import docopt
|
||||
from qp_path import QP_SRC
|
||||
from qp_path import QP_ROOT
|
||||
from qp_path import QP_SRC, QP_ROOT, QP_PLUGINS
|
||||
except ImportError:
|
||||
print "source .quantum_package.rc"
|
||||
raise
|
||||
|
||||
|
||||
# Canot cache for namedtuple are not hashable
|
||||
def is_module(path_module):
|
||||
return os.path.isfile(os.path.join(QP_SRC, path_module,
|
||||
def is_module(path_module_rel):
|
||||
return os.path.isfile(os.path.join(QP_SRC, path_module_rel,
|
||||
"NEEDED_CHILDREN_MODULES"))
|
||||
|
||||
|
||||
def is_plugin(path_module_rel):
|
||||
return os.path.isfile(os.path.join(QP_PLUGINS, path_module_rel,
|
||||
"NEEDED_CHILDREN_MODULES"))
|
||||
|
||||
|
||||
@ -180,13 +183,7 @@ class ModuleHandler():
|
||||
basename = "tree_dependency"
|
||||
path = '{0}.png'.format(basename)
|
||||
|
||||
# Init
|
||||
try:
|
||||
from graphviz import Digraph
|
||||
except:
|
||||
with open(path, 'a'):
|
||||
os.utime(path, None)
|
||||
return
|
||||
from graphviz import Digraph
|
||||
|
||||
all_ready_done = []
|
||||
|
||||
@ -209,7 +206,14 @@ class ModuleHandler():
|
||||
graph.node(module, fontcolor="red")
|
||||
draw_module_edge(module, d_ref[module])
|
||||
|
||||
graph.render(cleanup=True)
|
||||
# Try to render the png
|
||||
# If not just touch it
|
||||
try:
|
||||
graph.render(cleanup=True)
|
||||
except:
|
||||
with open(path, 'a'):
|
||||
os.utime(path, None)
|
||||
return
|
||||
|
||||
|
||||
if __name__ == '__main__':
|
||||
@ -289,4 +293,3 @@ if __name__ == '__main__':
|
||||
l_text = l_dir + l_file + l_symlink + l_exe
|
||||
l_text.sort()
|
||||
f.write("\n".join(l_text))
|
||||
|
||||
|
@ -22,7 +22,7 @@ try:
|
||||
from docopt import docopt
|
||||
from module_handler import ModuleHandler, get_dict_child
|
||||
from module_handler import get_l_module_descendant
|
||||
from update_README import Doc_key, Needed_key
|
||||
from qp_update_readme import D_KEY
|
||||
from qp_path import QP_SRC, QP_PLUGINS, QP_ROOT
|
||||
except ImportError:
|
||||
print "Please check if you have sourced the .quantum_package.rc"
|
||||
@ -56,8 +56,8 @@ def save_new_module(path, l_child):
|
||||
|
||||
with open(os.path.join(path, "README.rst"), "w") as f:
|
||||
f.write(header + "\n")
|
||||
f.write(Doc_key + "\n")
|
||||
f.write(Needed_key + "\n")
|
||||
f.write(D_KEY["needed_module"])
|
||||
f.write(D_KEY["documentation"])
|
||||
|
||||
|
||||
if __name__ == '__main__':
|
||||
@ -108,8 +108,9 @@ if __name__ == '__main__':
|
||||
save_new_module(path, l_child_reduce)
|
||||
|
||||
print " [ OK ]"
|
||||
print "If this was a plugins, you can install it normaly. Type:"
|
||||
print "You can now install it normaly. Type:"
|
||||
print "` {0} install {1} `".format(os.path.basename(__file__), name)
|
||||
print "And don't forgot to add this to the git if you want"
|
||||
|
||||
elif arguments["download"]:
|
||||
pass
|
||||
|
205
scripts/module/qp_update_readme.py
Executable file
205
scripts/module/qp_update_readme.py
Executable file
@ -0,0 +1,205 @@
|
||||
#!/usr/bin/env python
|
||||
# -*- coding: utf-8 -*-
|
||||
"""
|
||||
Updates the README.rst of a module
|
||||
Usage:
|
||||
qp_update_readme.py [<module_path>...] [--root_module=<module_path>]
|
||||
|
||||
Options:
|
||||
path_readme: All the absolute path you want to update.
|
||||
By default is the cwd
|
||||
--root_module: Is the path of the root module who containt the tags file.
|
||||
By default is the cwd
|
||||
"""
|
||||
|
||||
import sys
|
||||
|
||||
try:
|
||||
from docopt import docopt
|
||||
from module_handler import is_module, is_plugin
|
||||
except:
|
||||
print "Please check if you have sourced the .quantum_package.rc"
|
||||
print "(`source .quantum_package.rc`)"
|
||||
print sys.exit(1)
|
||||
|
||||
import os
|
||||
from collections import namedtuple
|
||||
from collections import defaultdict
|
||||
|
||||
|
||||
def header_format(str_):
|
||||
|
||||
warning = "\n".join([".. Do not edit this section It was auto-generated",
|
||||
".. by the `update_README.py` script."])
|
||||
|
||||
return "{0}\n{1}\n{2}\n".format(str_, "=" * len(str_), warning)
|
||||
|
||||
D_KEY = {"needed_module": header_format("Needed Modules"),
|
||||
"documentation": header_format("Documentation")}
|
||||
|
||||
|
||||
def get_url(path_module_rel):
|
||||
if is_plugin(path_module_rel):
|
||||
url = "http://github.com/LCPQ/quantum_package/tree/master/plugins"
|
||||
elif is_module(path_module_rel):
|
||||
url = "http://github.com/LCPQ/quantum_package/tree/master/src"
|
||||
else:
|
||||
print "{0} Is not a valide module nor plugin".format(path_module_rel)
|
||||
sys.exit(1)
|
||||
|
||||
return os.path.join(url, path_module_rel)
|
||||
|
||||
|
||||
def fetch_splitted_data(d_readme, l_module_readme):
|
||||
"""Read the README.rst file and split it in strings:
|
||||
* The documentation
|
||||
* The needed modules
|
||||
The result is given as a list of strings
|
||||
"""
|
||||
|
||||
sentinel = "@@$%&@@"
|
||||
|
||||
for path_readme in l_module_readme:
|
||||
with open(os.path.join(path_readme, "README.rst"), 'r') as f:
|
||||
data = f.read()
|
||||
|
||||
# Place sentinels
|
||||
|
||||
for v in D_KEY.values():
|
||||
data = data.replace(v, sentinel + v)
|
||||
|
||||
# Now Split data using the sentinels
|
||||
d_readme[path_readme] = {"human": data.split(sentinel)[0]}
|
||||
|
||||
|
||||
def update_needed(d_readme):
|
||||
"""Read the NEEDED_CHILDREN_MODULES file, and replace the data with it.
|
||||
Create the links to the GitHub pages."""
|
||||
|
||||
header_image = ".. image:: tree_dependency.png"
|
||||
|
||||
for path in d_readme:
|
||||
|
||||
with open(os.path.join(path, 'NEEDED_CHILDREN_MODULES'), 'r') as f:
|
||||
modules = f.read()
|
||||
|
||||
if modules.strip():
|
||||
l_module = ['* `{0} <{1}>`_'.format(name, get_url(name))
|
||||
for name in modules.split()]
|
||||
|
||||
l_module_section = [D_KEY["needed_module"], '',
|
||||
header_image, '',
|
||||
'\n'.join(l_module), '', '']
|
||||
else:
|
||||
l_module_section = ""
|
||||
|
||||
d_readme[path]["needed_module"] = "\n".join(l_module_section)
|
||||
|
||||
|
||||
def extract_doc(root_module, provider):
|
||||
"""Extracts the documentation contained in IRPF90_man file"""
|
||||
|
||||
path = os.path.join(root_module, "IRPF90_man/%s.l" % (provider))
|
||||
with open(path, 'r') as f:
|
||||
l_line = f.readlines()
|
||||
|
||||
result = []
|
||||
inside = False
|
||||
for line in l_line:
|
||||
if not inside:
|
||||
inside = line.startswith(".SH Description")
|
||||
else:
|
||||
if line.startswith(".SH"):
|
||||
break
|
||||
result.append(" {0}".format(line.strip()))
|
||||
|
||||
if not result:
|
||||
result = [" Undocumented"]
|
||||
|
||||
return "\n".join(result) + "\n"
|
||||
|
||||
|
||||
def update_documentation(d_readmen, root_module):
|
||||
"""Reads the BEGIN_DOC ... END_DOC blocks and builds the documentation"""
|
||||
|
||||
IRP_info = namedtuple('IRP_info', ["module", "file", "provider", "line"])
|
||||
|
||||
# If the file does not exist, don't do anything
|
||||
path = os.path.join(root_module, "tags")
|
||||
|
||||
with open(path, 'r') as f:
|
||||
dump = f.readlines()
|
||||
|
||||
d_info = defaultdict(list)
|
||||
|
||||
for i in dump:
|
||||
# i =
|
||||
# output_cpu_time_0 Ezfio_files/output.irp.f 2
|
||||
provider, irp_file_raw, ligne = i.split()
|
||||
|
||||
for path in d_readme:
|
||||
|
||||
if root_module == path and "/" not in irp_file_raw:
|
||||
d_info[path].append(IRP_info(os.path.basename(path),
|
||||
irp_file_raw,
|
||||
provider,
|
||||
ligne))
|
||||
|
||||
elif "/" in irp_file_raw and os.path.dirname(irp_file_raw) in path:
|
||||
|
||||
module, irp_file = os.path.split(irp_file_raw)
|
||||
d_info[path].append(IRP_info(module, irp_file, provider, ligne))
|
||||
|
||||
for path in d_readme:
|
||||
|
||||
l_doc = []
|
||||
|
||||
for irp in d_info[path]:
|
||||
|
||||
url = os.path.join(get_url(os.path.basename(path)), irp.file)
|
||||
doc = extract_doc(root_module, irp.provider)
|
||||
|
||||
l_doc += ["`{0} <{1}#L{2}>`_".format(irp.provider, url, irp.line),
|
||||
doc,
|
||||
""]
|
||||
|
||||
l_doc_section = [D_KEY["documentation"], '',
|
||||
"\n".join(l_doc)]
|
||||
|
||||
d_readme[path]["documentation"] = "\n".join(l_doc_section)
|
||||
|
||||
if __name__ == '__main__':
|
||||
arguments = docopt(__doc__)
|
||||
|
||||
if arguments["--root_module"]:
|
||||
root_module = os.path.realpath(arguments["--root_module"])
|
||||
else:
|
||||
root_module = os.getcwd()
|
||||
|
||||
if not arguments["<module_path>"]:
|
||||
l_module_readme = [os.path.join(os.getcwd())]
|
||||
else:
|
||||
l_module_readme = arguments["<module_path>"]
|
||||
|
||||
# d[Path] ={humain, needed_module, documentation}
|
||||
d_readme = defaultdict(dict)
|
||||
|
||||
try:
|
||||
fetch_splitted_data(d_readme, l_module_readme)
|
||||
except IOError:
|
||||
print l_module_readme, "is not a module and/or",
|
||||
print "have not a `README.rst` file inside"
|
||||
print "Abort..."
|
||||
sys.exit(1)
|
||||
|
||||
update_needed(d_readme)
|
||||
update_documentation(d_readme, root_module)
|
||||
|
||||
for path, d in d_readme.iteritems():
|
||||
|
||||
with open(os.path.join(path, "README.rst"), 'w') as f:
|
||||
for k in ["human",
|
||||
"needed_module",
|
||||
"documentation"]:
|
||||
|
||||
f.write(d[k])
|
@ -1,188 +0,0 @@
|
||||
#!/usr/bin/env python
|
||||
"""Updates the README.rst file as the include directive is disabled on GitHub."""
|
||||
__date__ = "Thu Apr 3 23:06:18 CEST 2014"
|
||||
__author__ = "Anthony Scemama<scemama@irsamc.ups-tlse.fr> & TApplencourt "
|
||||
|
||||
README = "README.rst"
|
||||
Assum_key = "Assumptions\n===========\n"
|
||||
Needed_key = "Needed Modules\n==============\n"
|
||||
Doc_key = "Documentation\n=============\n"
|
||||
Sentinel = "@@$%&@@"
|
||||
URL = "http://github.com/LCPQ/quantum_package/tree/master/src/"
|
||||
|
||||
import os
|
||||
import subprocess
|
||||
from collections import namedtuple
|
||||
import sys
|
||||
|
||||
"""
|
||||
NEED to call in a module
|
||||
First arg can be the root parent
|
||||
"""
|
||||
try:
|
||||
ROOT_module = os.path.realpath(sys.argv[1])
|
||||
except:
|
||||
ROOT_module = os.getcwd()
|
||||
|
||||
if ROOT_module != os.getcwd():
|
||||
change = True
|
||||
else:
|
||||
change = False
|
||||
|
||||
MODULE_NAME = os.path.basename(os.getcwd())
|
||||
|
||||
|
||||
header = """
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
"""
|
||||
|
||||
|
||||
def fetch_splitted_data():
|
||||
"""Read the README.rst file and split it in strings:
|
||||
* The documentation
|
||||
* The needed modules
|
||||
The result is given as a list of strings
|
||||
"""
|
||||
|
||||
with open(README, 'r') as f:
|
||||
data = f.read()
|
||||
|
||||
# Place sentinels
|
||||
data = data.replace(Doc_key, Sentinel + Doc_key)
|
||||
data = data.replace(Needed_key, Sentinel + Needed_key)
|
||||
|
||||
# Now Split data using the sentinels
|
||||
result = data.split(Sentinel)
|
||||
|
||||
return result
|
||||
|
||||
|
||||
def update_needed(data):
|
||||
"""Read the NEEDED_CHILDREN_MODULES file, and replace the data with it.
|
||||
Create the links to the GitHub pages."""
|
||||
|
||||
with open('NEEDED_CHILDREN_MODULES', 'r') as f:
|
||||
modules = f.read()
|
||||
|
||||
header_image = ".. image:: tree_dependency.png\n\n"
|
||||
|
||||
if modules.strip():
|
||||
modules = ['* `{0} <{1}>`_'.format(name, os.path.join(URL, name))
|
||||
for name in modules.split()]
|
||||
modules = "\n".join(modules)
|
||||
modules = Needed_key + header + header_image + modules + '\n\n'
|
||||
|
||||
has_modules = False
|
||||
for i in range(len(data)):
|
||||
if data[i].startswith(Needed_key):
|
||||
has_modules = True
|
||||
data[i] = modules
|
||||
|
||||
if not has_modules:
|
||||
data.append(modules)
|
||||
|
||||
return data
|
||||
|
||||
|
||||
def extract_doc(item):
|
||||
"""Extracts the documentation contained in IRPF90_man file"""
|
||||
|
||||
path = os.path.join(ROOT_module, "IRPF90_man/%s.l" % (item))
|
||||
with open(path, 'r') as f:
|
||||
l_line = f.readlines()
|
||||
|
||||
result = []
|
||||
inside = False
|
||||
for line in l_line:
|
||||
if not inside:
|
||||
inside = line.startswith(".SH Description")
|
||||
else:
|
||||
if line.startswith(".SH"):
|
||||
break
|
||||
result.append(" {0}".format(line.strip()))
|
||||
|
||||
if not result:
|
||||
result = [" Undocumented"]
|
||||
|
||||
return "\n".join(result) + '\n'
|
||||
|
||||
|
||||
def update_documentation(data):
|
||||
"""Reads the BEGIN_DOC ... END_DOC blocks and builds the documentation"""
|
||||
|
||||
IRP_info = namedtuple('IRP_info', ["name", "file", "line"])
|
||||
|
||||
# If the file does not exist, don't do anything
|
||||
|
||||
path = os.path.join(ROOT_module, "tags")
|
||||
|
||||
with open(path, 'r') as f:
|
||||
dump = f.readlines()
|
||||
|
||||
l_info = []
|
||||
for i in dump:
|
||||
name, f, ligne = i.split()
|
||||
|
||||
if not change and "/" not in i:
|
||||
l_info.append(IRP_info(name, f, ligne))
|
||||
elif change and MODULE_NAME in i:
|
||||
l_info.append(IRP_info(name, f.split("/")[-1], ligne))
|
||||
|
||||
l_line = []
|
||||
|
||||
for irp in l_info:
|
||||
url = os.path.join(URL, MODULE_NAME, irp.file)
|
||||
doc = extract_doc(irp.name)
|
||||
|
||||
l_line += ["`{0} <{1}#L{2}>`_".format(irp.name, url, irp.line), doc,
|
||||
""]
|
||||
|
||||
documentation = Doc_key + header + "\n".join(l_line)
|
||||
|
||||
has_doc = False
|
||||
for i in range(len(data)):
|
||||
if data[i].startswith(Doc_key):
|
||||
has_doc = True
|
||||
data[i] = documentation
|
||||
|
||||
if not has_doc:
|
||||
data.append(documentation)
|
||||
|
||||
return data
|
||||
|
||||
|
||||
def git_add():
|
||||
"""Executes:
|
||||
git add README.rst
|
||||
throw an error if git is not precent"""
|
||||
|
||||
try:
|
||||
# pipe output to /dev/null for silence
|
||||
null = open("/dev/null", "w")
|
||||
subprocess.Popen("git add README.rst", stdout=null, stderr=null)
|
||||
null.close()
|
||||
|
||||
except OSError:
|
||||
raise
|
||||
|
||||
|
||||
def main():
|
||||
data = fetch_splitted_data()
|
||||
|
||||
data = update_documentation(data)
|
||||
data = update_needed(data)
|
||||
output = ''.join(data)
|
||||
|
||||
with open(README, 'w') as f:
|
||||
f.write(output)
|
||||
|
||||
try:
|
||||
git_add()
|
||||
except OSError:
|
||||
pass
|
||||
|
||||
|
||||
if __name__ == '__main__':
|
||||
main()
|
@ -33,19 +33,29 @@ Assumptions
|
||||
Needed Modules
|
||||
==============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
||||
|
||||
Needed Modules
|
||||
==============
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
|
||||
`ao_coef <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis/ezfio_interface.irp.f#L24>`_
|
||||
AO Coefficients, read from input. Those should not be used directly, as the MOs are expressed on the basis of **normalized** AOs.
|
||||
|
||||
|
@ -37,19 +37,29 @@ Assumptions
|
||||
Needed Modules
|
||||
==============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `MO_Basis <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis>`_
|
||||
|
||||
Needed Modules
|
||||
==============
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `MO_Basis <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis>`_
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
|
||||
`bitstring_to_hexa <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask/bitmasks_routines.irp.f#L98>`_
|
||||
Transform a bit string to a string in hexadecimal format for printing
|
||||
|
||||
|
@ -29,9 +29,20 @@ Assumptions
|
||||
Needed Modules
|
||||
==============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `Integrals_Monoelec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec>`_
|
||||
* `Integrals_Bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec>`_
|
||||
|
||||
Needed Modules
|
||||
==============
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `Integrals_Monoelec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec>`_
|
||||
@ -39,10 +50,10 @@ Needed Modules
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
|
||||
`a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L962>`_
|
||||
Needed for diag_H_mat_elem
|
||||
|
||||
|
@ -21,19 +21,29 @@ Assumptions
|
||||
Needed Modules
|
||||
==============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||
|
||||
Needed Modules
|
||||
==============
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
|
||||
`elec_alpha_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/ezfio_interface.irp.f#L28>`_
|
||||
Numbers of electrons alpha ("up")
|
||||
|
||||
|
@ -13,9 +13,20 @@ MO integral, use ``get_mo_bielec_integral(i,j,k,l,mo_integrals_map)`` or
|
||||
Needed Modules
|
||||
==============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `Pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo>`_
|
||||
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
|
||||
|
||||
Needed Modules
|
||||
==============
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `Pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo>`_
|
||||
@ -23,10 +34,10 @@ Needed Modules
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. 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>`_
|
||||
Adds integrals to tha MO map according to some bitmask
|
||||
|
||||
|
@ -1,9 +1,20 @@
|
||||
Needed Modules
|
||||
==============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `MO_Basis <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis>`_
|
||||
* `Pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo>`_
|
||||
|
||||
Needed Modules
|
||||
==============
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `MO_Basis <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis>`_
|
||||
@ -11,10 +22,10 @@ Needed Modules
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
|
||||
`ao_deriv2_x <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec/kin_ao_ints.irp.f#L1>`_
|
||||
second derivatives matrix elements in the ao basis
|
||||
.. math::
|
||||
|
@ -5,19 +5,29 @@ MOGuess Module
|
||||
Needed Modules
|
||||
==============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `Integrals_Monoelec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec>`_
|
||||
|
||||
Needed Modules
|
||||
==============
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `Integrals_Monoelec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec>`_
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
|
||||
`ao_ortho_lowdin_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/mo_ortho_lowdin.irp.f#L2>`_
|
||||
matrix of the coefficients of the mos generated by the
|
||||
orthonormalization by the S^{-1/2} canonical transformation of the aos
|
||||
|
@ -33,9 +33,20 @@ ASSUMPTONS
|
||||
Needed Modules
|
||||
==============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `AO_Basis <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis>`_
|
||||
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
|
||||
|
||||
Needed Modules
|
||||
==============
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `AO_Basis <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis>`_
|
||||
@ -43,10 +54,10 @@ Needed Modules
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
|
||||
`ao_to_mo <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis/mos.irp.f#L136>`_
|
||||
Transform A from the AO basis to the MO basis
|
||||
|
||||
|
@ -9,9 +9,20 @@ The coordinates are expressed in atomic units.
|
||||
Needed Modules
|
||||
==============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||
|
||||
Needed Modules
|
||||
==============
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||
@ -19,10 +30,10 @@ Needed Modules
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
|
||||
`element_name <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L172>`_
|
||||
Array of the name of element, sorted by nuclear charge (integer)
|
||||
|
||||
|
@ -5,19 +5,29 @@ Pseudo Module
|
||||
Needed Modules
|
||||
==============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
||||
|
||||
Needed Modules
|
||||
==============
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
|
||||
.. image:: tree_dependency.png
|
||||
|
||||
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
|
||||
`do_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo/ezfio_interface.irp.f#L248>`_
|
||||
Using pseudo potential integral of not
|
||||
|
||||
|
@ -6,10 +6,10 @@ Contains general purpose utilities.
|
||||
|
||||
Documentation
|
||||
=============
|
||||
|
||||
.. Do not edit this section. It was auto-generated from the
|
||||
.. Do not edit this section It was auto-generated
|
||||
.. by the `update_README.py` script.
|
||||
|
||||
|
||||
`a_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L252>`_
|
||||
Undocumented
|
||||
|
||||
@ -634,4 +634,3 @@ Documentation
|
||||
`write_git_log <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L243>`_
|
||||
Write the last git commit in file iunit.
|
||||
|
||||
|
||||
|
Loading…
Reference in New Issue
Block a user