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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-10-15 20:21:34 +02:00

Update documentation

This commit is contained in:
Anthony Scemama 2020-12-06 22:58:30 +01:00
parent f120fb8177
commit 21d42dc7d7
44 changed files with 3117 additions and 2225 deletions

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@ -1,4 +1,4 @@
#!/usr/bin/env python2
#!/usr/bin/env python3
import os

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@ -24,9 +24,9 @@ copyright = '2019, A. Scemama, E. Giner'
author = 'A. Scemama, E. Giner'
# The short X.Y version
version = '2.0'
version = '2.1'
# The full version, including alpha/beta/rc tags
release = '2.0'
release = '2.1'
# -- General configuration ---------------------------------------------------

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@ -50,7 +50,6 @@
:hidden:
appendix/benchmarks
appendix/research
appendix/license
appendix/contributors

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@ -118,10 +118,12 @@ Providers
* :c:data:`ao_coef`
* :c:data:`ao_expo`
* :c:data:`ao_normalized`
* :c:data:`ao_num`
* :c:data:`ao_power`
* :c:data:`ao_prim_num`
* :c:data:`ao_prim_num_max`
* :c:data:`primitives_normalized`
Needed by:
@ -177,10 +179,12 @@ Providers
* :c:data:`ao_coef`
* :c:data:`ao_expo`
* :c:data:`ao_normalized`
* :c:data:`ao_num`
* :c:data:`ao_power`
* :c:data:`ao_prim_num`
* :c:data:`ao_prim_num_max`
* :c:data:`primitives_normalized`
Needed by:
@ -261,10 +265,7 @@ Providers
* :c:data:`ao_pseudo_integrals_local`
* :c:data:`ao_pseudo_integrals_non_local`
* :c:data:`ao_spread_x`
* :c:data:`ao_two_e_integral_alpha`
* :c:data:`ao_two_e_integral_erf_schwartz`
* :c:data:`ao_two_e_integral_schwartz`
* :c:data:`ao_two_e_integrals_erf_in_map`
* :c:data:`ao_two_e_integrals_in_map`
@ -363,10 +364,7 @@ Providers
* :c:data:`ao_pseudo_integrals_local`
* :c:data:`ao_pseudo_integrals_non_local`
* :c:data:`ao_spread_x`
* :c:data:`ao_two_e_integral_alpha`
* :c:data:`ao_two_e_integral_erf_schwartz`
* :c:data:`ao_two_e_integral_schwartz`
* :c:data:`ao_two_e_integrals_erf_in_map`
* :c:data:`ao_two_e_integrals_in_map`
@ -853,10 +851,7 @@ Providers
* :c:data:`ao_integrals_n_e`
* :c:data:`ao_integrals_n_e_per_atom`
* :c:data:`ao_two_e_integral_alpha`
* :c:data:`ao_two_e_integral_erf_schwartz`
* :c:data:`ao_two_e_integral_schwartz`
* :c:data:`ao_two_e_integrals_erf_in_map`
* :c:data:`ao_two_e_integrals_in_map`
* :c:data:`gauleg_t2`
@ -888,10 +883,7 @@ Providers
* :c:data:`ao_integrals_n_e`
* :c:data:`ao_integrals_n_e_per_atom`
* :c:data:`ao_two_e_integral_alpha`
* :c:data:`ao_two_e_integral_erf_schwartz`
* :c:data:`ao_two_e_integral_schwartz`
* :c:data:`ao_two_e_integrals_erf_in_map`
* :c:data:`ao_two_e_integrals_in_map`
* :c:data:`gauleg_t2`
@ -1088,10 +1080,10 @@ Subroutines / functions
:columns: 3
* :c:data:`ao_coef_normalized_ordered_transp`
* :c:data:`ao_power`
* :c:data:`ao_expo_ordered_transp`
* :c:data:`ao_prim_num`
* :c:data:`ao_nucl`
* :c:data:`ao_power`
* :c:data:`ao_prim_num`
* :c:data:`nucl_coord`
@ -1117,14 +1109,14 @@ Subroutines / functions
.. hlist::
:columns: 3
* :c:data:`ao_expo_ordered_transp_per_nucl`
* :c:data:`ao_power_ordered_transp_per_nucl`
* :c:data:`nucl_n_aos`
* :c:data:`ao_num`
* :c:data:`ao_prim_num`
* :c:data:`ao_coef_normalized_ordered_transp_per_nucl`
* :c:data:`ao_expo_ordered_transp_per_nucl`
* :c:data:`ao_num`
* :c:data:`ao_power_ordered_transp_per_nucl`
* :c:data:`ao_prim_num`
* :c:data:`nucl_aos_transposed`
* :c:data:`nucl_coord`
* :c:data:`nucl_n_aos`
* :c:data:`nucl_num`
Called by:
@ -1158,14 +1150,14 @@ Subroutines / functions
.. hlist::
:columns: 3
* :c:data:`ao_expo_ordered_transp_per_nucl`
* :c:data:`ao_power_ordered_transp_per_nucl`
* :c:data:`nucl_n_aos`
* :c:data:`ao_num`
* :c:data:`ao_prim_num`
* :c:data:`ao_coef_normalized_ordered_transp_per_nucl`
* :c:data:`ao_expo_ordered_transp_per_nucl`
* :c:data:`ao_num`
* :c:data:`ao_power_ordered_transp_per_nucl`
* :c:data:`ao_prim_num`
* :c:data:`nucl_aos_transposed`
* :c:data:`nucl_coord`
* :c:data:`nucl_n_aos`
* :c:data:`nucl_num`
Called by:
@ -1195,14 +1187,14 @@ Subroutines / functions
.. hlist::
:columns: 3
* :c:data:`ao_expo_ordered_transp_per_nucl`
* :c:data:`ao_power_ordered_transp_per_nucl`
* :c:data:`nucl_n_aos`
* :c:data:`ao_num`
* :c:data:`ao_prim_num`
* :c:data:`ao_coef_normalized_ordered_transp_per_nucl`
* :c:data:`ao_expo_ordered_transp_per_nucl`
* :c:data:`ao_num`
* :c:data:`ao_power_ordered_transp_per_nucl`
* :c:data:`ao_prim_num`
* :c:data:`nucl_aos_transposed`
* :c:data:`nucl_coord`
* :c:data:`nucl_n_aos`
* :c:data:`nucl_num`
Called by:
@ -1233,6 +1225,6 @@ Subroutines / functions
* :c:data:`ao_expo_ordered_transp`
* :c:data:`ao_nucl`
* :c:data:`nucl_coord`
* :c:data:`ao_power`
* :c:data:`nucl_coord`

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@ -12,12 +12,11 @@ All the one-electron integrals in the |AO| basis are here.
The most important providers for usual quantum-chemistry calculation are:
* `ao_kinetic_integral` which are the kinetic operator integrals on the |AO| basis (see :file:`kin_ao_ints.irp.f`)
* `ao_nucl_elec_integral` which are the nuclear-elctron operator integrals on the |AO| basis (see :file:`pot_ao_ints.irp.f`)
* `ao_one_e_integrals` which are the the h_core operator integrals on the |AO| basis (see :file:`ao_mono_ints.irp.f`)
* `ao_kinetic_integrals` which are the kinetic operator integrals on the |AO| basis
* `ao_integrals_n_e` which are the nuclear-elctron operator integrals on the |AO| basis
* `ao_one_e_integrals` which are the the h_core operator integrals on the |AO| basis
Note that you can find other interesting integrals related to the position operator in :file:`spread_dipole_ao.irp.f`.
@ -144,6 +143,7 @@ Providers
* :c:data:`ao_cart_to_sphe_coef`
* :c:data:`ao_num`
* :c:data:`lin_dep_cutoff`
@ -570,6 +570,8 @@ Providers
Nucleus-electron interaction, in the |AO| basis set.
:math:`\langle \chi_i | -\sum_A \frac{1}{|r-R_A|} | \chi_j \rangle`
These integrals also contain the pseudopotential integrals.
Needs:
@ -582,11 +584,13 @@ Providers
* :c:data:`ao_num`
* :c:data:`ao_power`
* :c:data:`ao_prim_num`
* :c:data:`ao_pseudo_integrals`
* :c:data:`do_pseudo`
* :c:data:`n_pt_max_integrals`
* :c:data:`nucl_charge`
* :c:data:`nucl_coord`
* :c:data:`nucl_num`
* :c:data:`read_ao_integrals_e_n`
* :c:data:`read_ao_integrals_n_e`
Needed by:
@ -594,11 +598,33 @@ Providers
:columns: 3
* :c:data:`ao_one_e_integrals`
* :c:data:`ao_ortho_canonical_nucl_elec_integrals`
* :c:data:`ao_ortho_lowdin_nucl_elec_integrals`
* :c:data:`mo_integrals_n_e`
.. c:var:: ao_integrals_n_e_imag
File : :file:`ao_one_e_ints/pot_ao_ints.irp.f`
.. code:: fortran
double precision, allocatable :: ao_integrals_n_e_imag (ao_num,ao_num)
Nucleus-electron interaction, in the |AO| basis set.
:math:`\langle \chi_i | -\sum_A \frac{1}{|r-R_A|} | \chi_j \rangle`
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`read_ao_integrals_n_e`
.. c:var:: ao_integrals_n_e_per_atom
@ -669,6 +695,31 @@ Providers
* :c:data:`mo_kinetic_integrals`
.. c:var:: ao_kinetic_integrals_imag
File : :file:`ao_one_e_ints/kin_ao_ints.irp.f`
.. code:: fortran
double precision, allocatable :: ao_kinetic_integrals_imag (ao_num,ao_num)
Kinetic energy integrals in the |AO| basis.
:math:`\langle \chi_i |\hat{T}| \chi_j \rangle`
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`read_ao_integrals_kinetic`
.. c:var:: ao_one_e_integrals
@ -690,18 +741,8 @@ Providers
* :c:data:`ao_integrals_n_e`
* :c:data:`ao_kinetic_integrals`
* :c:data:`ao_num`
* :c:data:`ao_pseudo_integrals`
* :c:data:`do_pseudo`
* :c:data:`read_ao_one_e_integrals`
Needed by:
.. hlist::
:columns: 3
* :c:data:`fock_matrix_ao_alpha`
* :c:data:`hf_energy`
* :c:data:`scf_energy`
.. c:var:: ao_one_e_integrals_diag
@ -725,18 +766,30 @@ Providers
* :c:data:`ao_integrals_n_e`
* :c:data:`ao_kinetic_integrals`
* :c:data:`ao_num`
* :c:data:`ao_pseudo_integrals`
* :c:data:`do_pseudo`
* :c:data:`read_ao_one_e_integrals`
Needed by:
.. c:var:: ao_one_e_integrals_imag
File : :file:`ao_one_e_ints/ao_one_e_ints.irp.f`
.. code:: fortran
double precision, allocatable :: ao_one_e_integrals_imag (ao_num,ao_num)
One-electron Hamiltonian in the |AO| basis.
Needs:
.. hlist::
:columns: 3
* :c:data:`fock_matrix_ao_alpha`
* :c:data:`hf_energy`
* :c:data:`scf_energy`
* :c:data:`ao_num`
* :c:data:`read_ao_one_e_integrals`
.. c:var:: ao_ortho_canonical_coef
@ -764,6 +817,8 @@ Providers
* :c:data:`ao_cartesian`
* :c:data:`ao_num`
* :c:data:`ao_overlap`
* :c:data:`lin_dep_cutoff`
* :c:data:`mpi_master`
Needed by:
@ -771,7 +826,6 @@ Providers
:columns: 3
* :c:data:`ao_ortho_canonical_coef_inv`
* :c:data:`ao_ortho_canonical_nucl_elec_integrals`
* :c:data:`ao_ortho_canonical_overlap`
* :c:data:`mo_coef`
* :c:data:`mo_num`
@ -830,6 +884,8 @@ Providers
* :c:data:`ao_cartesian`
* :c:data:`ao_num`
* :c:data:`ao_overlap`
* :c:data:`lin_dep_cutoff`
* :c:data:`mpi_master`
Needed by:
@ -837,7 +893,6 @@ Providers
:columns: 3
* :c:data:`ao_ortho_canonical_coef_inv`
* :c:data:`ao_ortho_canonical_nucl_elec_integrals`
* :c:data:`ao_ortho_canonical_overlap`
* :c:data:`mo_coef`
* :c:data:`mo_num`
@ -906,9 +961,7 @@ Providers
* :c:data:`ao_cart_to_sphe_overlap`
* :c:data:`ao_ortho_canonical_coef`
* :c:data:`ao_ortho_canonical_overlap`
* :c:data:`ao_ortho_lowdin_coef`
* :c:data:`ao_ortho_lowdin_overlap`
* :c:data:`fps_spf_matrix_ao`
* :c:data:`ao_overlap_complex`
* :c:data:`mo_overlap`
* :c:data:`s_half`
* :c:data:`s_half_inv`
@ -939,19 +992,69 @@ Providers
* :c:data:`ao_expo_ordered_transp`
* :c:data:`ao_nucl`
* :c:data:`ao_num`
* :c:data:`ao_overlap_complex`
* :c:data:`ao_power`
* :c:data:`ao_prim_num`
* :c:data:`is_periodic`
* :c:data:`nucl_coord`
.. c:var:: ao_overlap_complex
File : :file:`ao_one_e_ints/ao_overlap.irp.f`
.. code:: fortran
complex*16, allocatable :: ao_overlap_complex (ao_num,ao_num)
Overlap for complex AOs
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`ao_overlap`
* :c:data:`ao_overlap_imag`
Needed by:
.. hlist::
:columns: 3
* :c:data:`ao_two_e_integral_alpha`
* :c:data:`mo_two_e_int_erf_jj_from_ao`
* :c:data:`mo_two_e_integral_jj_from_ao`
* :c:data:`mo_two_e_integrals_vv_from_ao`
* :c:data:`ao_overlap_abs`
* :c:data:`s_inv_complex`
.. c:var:: ao_overlap_imag
File : :file:`ao_one_e_ints/ao_overlap.irp.f`
.. code:: fortran
double precision, allocatable :: ao_overlap_imag (ao_num,ao_num)
Imaginary part of the overlap
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
Needed by:
.. hlist::
:columns: 3
* :c:data:`ao_overlap_complex`
.. c:var:: ao_overlap_x
@ -993,9 +1096,7 @@ Providers
* :c:data:`ao_cart_to_sphe_overlap`
* :c:data:`ao_ortho_canonical_coef`
* :c:data:`ao_ortho_canonical_overlap`
* :c:data:`ao_ortho_lowdin_coef`
* :c:data:`ao_ortho_lowdin_overlap`
* :c:data:`fps_spf_matrix_ao`
* :c:data:`ao_overlap_complex`
* :c:data:`mo_overlap`
* :c:data:`s_half`
* :c:data:`s_half_inv`
@ -1042,9 +1143,7 @@ Providers
* :c:data:`ao_cart_to_sphe_overlap`
* :c:data:`ao_ortho_canonical_coef`
* :c:data:`ao_ortho_canonical_overlap`
* :c:data:`ao_ortho_lowdin_coef`
* :c:data:`ao_ortho_lowdin_overlap`
* :c:data:`fps_spf_matrix_ao`
* :c:data:`ao_overlap_complex`
* :c:data:`mo_overlap`
* :c:data:`s_half`
* :c:data:`s_half_inv`
@ -1091,9 +1190,7 @@ Providers
* :c:data:`ao_cart_to_sphe_overlap`
* :c:data:`ao_ortho_canonical_coef`
* :c:data:`ao_ortho_canonical_overlap`
* :c:data:`ao_ortho_lowdin_coef`
* :c:data:`ao_ortho_lowdin_overlap`
* :c:data:`fps_spf_matrix_ao`
* :c:data:`ao_overlap_complex`
* :c:data:`mo_overlap`
* :c:data:`s_half`
* :c:data:`s_half_inv`
@ -1131,7 +1228,7 @@ Providers
.. hlist::
:columns: 3
* :c:data:`ao_one_e_integrals`
* :c:data:`ao_integrals_n_e`
* :c:data:`mo_pseudo_integrals`
@ -1688,12 +1785,6 @@ Providers
* :c:data:`ao_num`
* :c:data:`ao_overlap`
Needed by:
.. hlist::
:columns: 3
* :c:data:`eigenvalues_fock_matrix_ao`
.. c:var:: s_inv
@ -1715,6 +1806,30 @@ Providers
* :c:data:`ao_num`
* :c:data:`ao_overlap`
* :c:data:`lin_dep_cutoff`
.. c:var:: s_inv_complex
File : :file:`ao_one_e_ints/ao_overlap.irp.f`
.. code:: fortran
complex*16, allocatable :: s_inv_complex (ao_num,ao_num)
Inverse of the overlap matrix
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`ao_overlap_complex`
* :c:data:`lin_dep_cutoff`
@ -1722,6 +1837,28 @@ Providers
Subroutines / functions
-----------------------
.. c:function:: ao_one_e_integral_zero:
File : :file:`ao_one_e_ints/screening.irp.f`
.. code:: fortran
logical function ao_one_e_integral_zero(i,k)
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_integrals_threshold`
* :c:data:`ao_overlap_abs`
* :c:data:`io_ao_integrals_overlap`
* :c:data:`is_periodic`
.. c:function:: give_all_erf_kl_ao:
@ -1854,12 +1991,12 @@ Subroutines / functions
.. hlist::
:columns: 3
* :c:data:`n_pt_max_integrals`
* :c:data:`ao_coef_normalized_ordered_transp`
* :c:data:`ao_power`
* :c:data:`ao_expo_ordered_transp`
* :c:data:`ao_prim_num`
* :c:data:`ao_nucl`
* :c:data:`ao_power`
* :c:data:`ao_prim_num`
* :c:data:`n_pt_max_integrals`
* :c:data:`nucl_coord`
@ -1949,14 +2086,14 @@ Subroutines / functions
* :c:func:`overlap_bourrin_deriv_x`
.. c:function:: v_e_n:
.. c:function:: v_n_e:
File : :file:`ao_one_e_ints/pot_ao_ints.irp.f`
.. code:: fortran
double precision function V_e_n(a_x,a_y,a_z,b_x,b_y,b_z,alpha,beta)
double precision function V_n_e(a_x,a_y,a_z,b_x,b_y,b_z,alpha,beta)
Primitve nuclear attraction between the two primitves centered on the same atom.

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@ -287,13 +287,13 @@ Subroutines / functions
.. hlist::
:columns: 3
* :c:data:`n_pt_max_integrals`
* :c:data:`ao_coef_normalized_ordered_transp`
* :c:data:`ao_power`
* :c:data:`ao_expo_ordered_transp`
* :c:data:`ao_nucl`
* :c:data:`ao_power`
* :c:data:`ao_prim_num`
* :c:data:`mu_erf`
* :c:data:`ao_nucl`
* :c:data:`n_pt_max_integrals`
* :c:data:`nucl_coord`
Calls:
@ -322,13 +322,13 @@ Subroutines / functions
.. hlist::
:columns: 3
* :c:data:`n_pt_max_integrals`
* :c:data:`ao_integrals_threshold`
* :c:data:`ao_coef_normalized_ordered_transp`
* :c:data:`ao_power`
* :c:data:`ao_expo_ordered_transp`
* :c:data:`ao_prim_num`
* :c:data:`ao_integrals_threshold`
* :c:data:`ao_nucl`
* :c:data:`ao_power`
* :c:data:`ao_prim_num`
* :c:data:`n_pt_max_integrals`
* :c:data:`nucl_coord`
Calls:
@ -504,9 +504,8 @@ Subroutines / functions
.. hlist::
:columns: 3
* :c:data:`ao_overlap_abs`
* :c:data:`ao_num`
* :c:data:`ao_integrals_threshold`
* :c:data:`ao_num`
* :c:data:`ao_two_e_integral_erf_schwartz`
Called by:
@ -541,7 +540,6 @@ Subroutines / functions
.. hlist::
:columns: 3
* :c:data:`ao_overlap_abs`
* :c:data:`ao_num`
* :c:data:`ao_two_e_integral_erf_schwartz`
@ -650,10 +648,9 @@ Subroutines / functions
.. hlist::
:columns: 3
* :c:data:`ao_integrals_erf_cache_min`
* :c:data:`ao_overlap_abs`
* :c:data:`ao_integrals_threshold`
* :c:data:`ao_integrals_erf_cache`
* :c:data:`ao_integrals_erf_cache_min`
* :c:data:`ao_integrals_threshold`
* :c:data:`ao_two_e_integral_erf_schwartz`
* :c:data:`ao_two_e_integrals_erf_in_map`
@ -685,7 +682,6 @@ Subroutines / functions
:columns: 3
* :c:data:`ao_integrals_erf_map`
* :c:data:`ao_overlap_abs`
* :c:data:`ao_integrals_threshold`
* :c:data:`ao_two_e_integrals_erf_in_map`
@ -716,7 +712,6 @@ Subroutines / functions
:columns: 3
* :c:data:`ao_integrals_erf_map`
* :c:data:`ao_overlap_abs`
* :c:data:`ao_integrals_threshold`
* :c:data:`ao_two_e_integral_erf_schwartz`
* :c:data:`ao_two_e_integrals_erf_in_map`
@ -792,9 +787,9 @@ Subroutines / functions
.. hlist::
:columns: 3
* :c:data:`gauleg_t2`
* :c:data:`mu_erf`
* :c:data:`n_pt_max_integrals`
* :c:data:`gauleg_t2`
Called by:
@ -857,8 +852,8 @@ Subroutines / functions
:columns: 3
* :c:data:`ao_integrals_erf_map`
* :c:data:`ezfio_filename`
* :c:data:`ao_two_e_integrals_erf_in_map`
* :c:data:`ezfio_filename`
Called by:
@ -894,8 +889,8 @@ Subroutines / functions
:columns: 3
* :c:data:`ao_integrals_erf_map`
* :c:data:`ezfio_filename`
* :c:data:`ao_two_e_integrals_erf_in_map`
* :c:data:`ezfio_filename`
Calls:

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@ -98,6 +98,7 @@ Providers
:columns: 3
* :c:data:`ao_integrals_cache`
* :c:data:`ao_integrals_cache_periodic`
.. c:var:: ao_integrals_cache_min
@ -126,6 +127,30 @@ Providers
:columns: 3
* :c:data:`ao_integrals_cache`
* :c:data:`ao_integrals_cache_periodic`
.. c:var:: ao_integrals_cache_periodic
File : :file:`ao_two_e_ints/map_integrals.irp.f`
.. code:: fortran
complex*16, allocatable :: ao_integrals_cache_periodic (0:64*64*64*64)
Cache of AO integrals for fast access
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_integrals_cache_min`
* :c:data:`ao_integrals_map`
* :c:data:`ao_two_e_integrals_in_map`
.. c:var:: ao_integrals_map
@ -153,9 +178,10 @@ Providers
:columns: 3
* :c:data:`ao_integrals_cache`
* :c:data:`ao_two_e_integral_alpha`
* :c:data:`ao_integrals_cache_periodic`
* :c:data:`ao_two_e_integrals_in_map`
* :c:data:`mo_two_e_integral_jj_from_ao`
* :c:data:`mo_two_e_integrals_in_map`
* :c:data:`mo_two_e_integrals_vv_from_ao`
@ -185,14 +211,6 @@ Providers
* :c:data:`n_pt_max_integrals`
* :c:data:`nucl_coord`
Needed by:
.. hlist::
:columns: 3
* :c:data:`ao_two_e_integral_alpha`
* :c:data:`mo_two_e_integral_jj_from_ao`
* :c:data:`mo_two_e_integrals_vv_from_ao`
.. c:var:: ao_two_e_integrals_in_map
@ -237,9 +255,8 @@ Providers
:columns: 3
* :c:data:`ao_integrals_cache`
* :c:data:`ao_two_e_integral_alpha`
* :c:data:`ao_integrals_cache_periodic`
* :c:data:`mo_two_e_integral_jj_from_ao`
* :c:data:`mo_two_e_integrals_erf_in_map`
* :c:data:`mo_two_e_integrals_in_map`
* :c:data:`mo_two_e_integrals_vv_from_ao`
@ -341,7 +358,6 @@ Providers
* :c:func:`i_x1_new`
* :c:func:`i_x2_new`
* :c:func:`integrale_new`
* :c:func:`integrale_new_erf`
Calls:
@ -512,6 +528,84 @@ Providers
Subroutines / functions
-----------------------
.. c:function:: ao_idx2_sq:
File : :file:`ao_two_e_ints/map_integrals.irp.f`
.. code:: fortran
subroutine ao_idx2_sq(i,j,ij)
Called by:
.. hlist::
:columns: 3
* :c:func:`two_e_integrals_index_2fold`
.. c:function:: ao_idx2_sq_rev:
File : :file:`ao_two_e_ints/map_integrals.irp.f`
.. code:: fortran
subroutine ao_idx2_sq_rev(i,k,ik)
reverse square compound index
Called by:
.. hlist::
:columns: 3
* :c:func:`two_e_integrals_index_reverse_2fold`
.. c:function:: ao_idx2_tri_key:
File : :file:`ao_two_e_ints/map_integrals.irp.f`
.. code:: fortran
subroutine ao_idx2_tri_key(i,j,ij)
Called by:
.. hlist::
:columns: 3
* :c:func:`two_e_integrals_index_2fold`
.. c:function:: ao_idx2_tri_rev_key:
File : :file:`ao_two_e_ints/map_integrals.irp.f`
.. code:: fortran
subroutine ao_idx2_tri_rev_key(i,k,ik)
return i<=k
Called by:
.. hlist::
:columns: 3
* :c:func:`two_e_integrals_index_reverse_2fold`
.. c:function:: ao_l4:
@ -550,12 +644,12 @@ Subroutines / functions
.. hlist::
:columns: 3
* :c:data:`n_pt_max_integrals`
* :c:data:`ao_coef_normalized_ordered_transp`
* :c:data:`ao_power`
* :c:data:`ao_expo_ordered_transp`
* :c:data:`ao_prim_num`
* :c:data:`ao_nucl`
* :c:data:`ao_power`
* :c:data:`ao_prim_num`
* :c:data:`n_pt_max_integrals`
* :c:data:`nucl_coord`
Calls:
@ -584,13 +678,13 @@ Subroutines / functions
.. hlist::
:columns: 3
* :c:data:`n_pt_max_integrals`
* :c:data:`ao_integrals_threshold`
* :c:data:`ao_coef_normalized_ordered_transp`
* :c:data:`ao_power`
* :c:data:`ao_expo_ordered_transp`
* :c:data:`ao_prim_num`
* :c:data:`ao_integrals_threshold`
* :c:data:`ao_nucl`
* :c:data:`ao_power`
* :c:data:`ao_prim_num`
* :c:data:`n_pt_max_integrals`
* :c:data:`nucl_coord`
Calls:
@ -601,6 +695,29 @@ Subroutines / functions
* :c:func:`give_explicit_poly_and_gaussian`
.. c:function:: ao_two_e_integral_zero:
File : :file:`ao_two_e_ints/screening.irp.f`
.. code:: fortran
logical function ao_two_e_integral_zero(i,j,k,l)
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_integrals_threshold`
* :c:data:`ao_overlap_abs`
* :c:data:`ao_two_e_integral_schwartz`
* :c:data:`is_periodic`
* :c:data:`read_ao_two_e_integrals`
.. c:function:: ao_two_e_integrals_in_map_collector:
@ -766,10 +883,8 @@ Subroutines / functions
.. hlist::
:columns: 3
* :c:data:`ao_overlap_abs`
* :c:data:`ao_num`
* :c:data:`ao_integrals_threshold`
* :c:data:`ao_two_e_integral_schwartz`
* :c:data:`ao_num`
Called by:
@ -803,9 +918,7 @@ Subroutines / functions
.. hlist::
:columns: 3
* :c:data:`ao_overlap_abs`
* :c:data:`ao_num`
* :c:data:`ao_two_e_integral_schwartz`
Called by:
@ -816,34 +929,6 @@ Subroutines / functions
* :c:data:`mo_two_e_integrals_vv_from_ao`
.. c:function:: dump_ao_integrals:
File : :file:`ao_two_e_ints/map_integrals.irp.f`
.. code:: fortran
subroutine dump_ao_integrals(filename)
Save to disk the |AO| integrals
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_integrals_map`
* :c:data:`mpi_master`
Calls:
.. hlist::
:columns: 3
* :c:func:`ezfio_set_work_empty`
.. c:function:: eri:
@ -925,9 +1010,6 @@ Subroutines / functions
.. hlist::
:columns: 3
* :c:data:`ao_overlap_abs`
* :c:data:`ao_integrals_threshold`
* :c:data:`ao_two_e_integral_schwartz`
* :c:data:`ao_integrals_cache`
* :c:data:`ao_integrals_cache_min`
* :c:data:`ao_two_e_integrals_in_map`
@ -941,6 +1023,37 @@ Subroutines / functions
* :c:func:`two_e_integrals_index`
.. c:function:: get_ao_two_e_integral_periodic:
File : :file:`ao_two_e_ints/map_integrals.irp.f`
.. code:: fortran
complex*16 function get_ao_two_e_integral_periodic(i,j,k,l,map) result(result)
Gets one AO bi-electronic integral from the AO map
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_integrals_cache_min`
* :c:data:`ao_integrals_cache_periodic`
* :c:data:`ao_integrals_map`
* :c:data:`ao_two_e_integrals_in_map`
Calls:
.. hlist::
:columns: 3
* :c:func:`map_get`
* :c:func:`two_e_integrals_index_2fold`
.. c:function:: get_ao_two_e_integrals:
@ -961,8 +1074,6 @@ Subroutines / functions
:columns: 3
* :c:data:`ao_integrals_map`
* :c:data:`ao_overlap_abs`
* :c:data:`ao_integrals_threshold`
* :c:data:`ao_two_e_integrals_in_map`
Called by:
@ -994,9 +1105,7 @@ Subroutines / functions
:columns: 3
* :c:data:`ao_integrals_map`
* :c:data:`ao_overlap_abs`
* :c:data:`ao_integrals_threshold`
* :c:data:`ao_two_e_integral_schwartz`
* :c:data:`ao_two_e_integrals_in_map`
Called by:
@ -1035,8 +1144,6 @@ Subroutines / functions
:columns: 3
* :c:data:`ao_integrals_map`
* :c:data:`ao_overlap_abs`
* :c:data:`ao_two_e_integral_schwartz`
* :c:data:`ao_two_e_integrals_in_map`
Calls:
@ -1067,8 +1174,6 @@ Subroutines / functions
:columns: 3
* :c:data:`ao_integrals_map`
* :c:data:`ao_overlap_abs`
* :c:data:`ao_two_e_integral_schwartz`
* :c:data:`ao_two_e_integrals_in_map`
Calls:
@ -1080,6 +1185,29 @@ Subroutines / functions
* :c:func:`two_e_integrals_index`
.. c:function:: get_ao_two_e_integrals_periodic:
File : :file:`ao_two_e_ints/map_integrals.irp.f`
.. code:: fortran
subroutine get_ao_two_e_integrals_periodic(j,k,l,sze,out_val)
Gets multiple AO bi-electronic integral from the AO map .
All i are retrieved for j,k,l fixed.
physicist convention : <ij|kl>
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_integrals_map`
* :c:data:`ao_two_e_integrals_in_map`
.. c:function:: give_polynom_mult_center_x:
@ -1101,7 +1229,6 @@ Subroutines / functions
:columns: 3
* :c:func:`general_primitive_integral`
* :c:func:`general_primitive_integral_erf`
Calls:
@ -1141,6 +1268,31 @@ Subroutines / functions
* :c:func:`i_x2_pol_mult`
.. c:function:: idx2_tri_int:
File : :file:`ao_two_e_ints/map_integrals.irp.f`
.. code:: fortran
subroutine idx2_tri_int(i,j,ij)
.. c:function:: idx2_tri_rev_int:
File : :file:`ao_two_e_ints/map_integrals.irp.f`
.. code:: fortran
subroutine idx2_tri_rev_int(i,k,ik)
return i<=k
.. c:function:: insert_into_ao_integrals_map:
@ -1195,8 +1347,8 @@ Subroutines / functions
.. hlist::
:columns: 3
* :c:data:`n_pt_max_integrals`
* :c:data:`gauleg_t2`
* :c:data:`n_pt_max_integrals`
Called by:
@ -1213,35 +1365,6 @@ Subroutines / functions
* :c:func:`i_x1_new`
.. c:function:: load_ao_integrals:
File : :file:`ao_two_e_ints/map_integrals.irp.f`
.. code:: fortran
integer function load_ao_integrals(filename)
Read from disk the |AO| integrals
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_integrals_map`
Calls:
.. hlist::
:columns: 3
* :c:func:`cache_map_reallocate`
* :c:func:`map_deinit`
* :c:func:`map_sort`
.. c:function:: n_pt_sup:
@ -1275,7 +1398,6 @@ Subroutines / functions
.. hlist::
:columns: 3
* :c:func:`ao_two_e_integrals_erf_in_map_slave`
* :c:func:`ao_two_e_integrals_in_map_slave`
@ -1290,7 +1412,7 @@ Subroutines / functions
Gives a unique index for i,j,k,l using permtuation symmetry.
i <-> k, j <-> l, and (i,k) <-> (j,l)
i <-> k, j <-> l, and (i,k) <-> (j,l) for non-periodic systems
Called by:
@ -1298,33 +1420,45 @@ Subroutines / functions
:columns: 3
* :c:data:`ao_integrals_cache`
* :c:data:`ao_integrals_erf_cache`
* :c:data:`ao_integrals_erf_map`
* :c:data:`ao_integrals_map`
* :c:func:`compute_ao_integrals_erf_jl`
* :c:data:`banned_excitation`
* :c:func:`compute_ao_integrals_jl`
* :c:func:`four_idx_novvvv`
* :c:func:`get_ao_two_e_integral`
* :c:func:`get_ao_two_e_integral_erf`
* :c:func:`get_ao_two_e_integrals_erf_non_zero`
* :c:func:`get_ao_two_e_integrals_non_zero`
* :c:func:`get_ao_two_e_integrals_non_zero_jl`
* :c:func:`get_ao_two_e_integrals_non_zero_jl_from_list`
* :c:func:`get_mo_two_e_integral_erf`
* :c:func:`get_mo_two_e_integrals_coulomb_ii`
* :c:func:`get_mo_two_e_integrals_erf`
* :c:func:`get_mo_two_e_integrals_erf_coulomb_ii`
* :c:func:`get_mo_two_e_integrals_erf_exch_ii`
* :c:func:`get_mo_two_e_integrals_erf_i1j1`
* :c:func:`get_mo_two_e_integrals_erf_ij`
* :c:func:`get_mo_two_e_integrals_exch_ii`
* :c:func:`get_mo_two_e_integrals_i1j1`
* :c:func:`get_mo_two_e_integrals_ij`
* :c:func:`get_two_e_integral`
* :c:data:`mo_integrals_cache`
* :c:data:`mo_integrals_erf_cache`
* :c:data:`mo_integrals_erf_map`
* :c:data:`mo_integrals_map`
* :c:func:`test`
.. c:function:: two_e_integrals_index_2fold:
File : :file:`ao_two_e_ints/map_integrals.irp.f`
.. code:: fortran
subroutine two_e_integrals_index_2fold(i,j,k,l,i1)
Called by:
.. hlist::
:columns: 3
* :c:data:`ao_integrals_cache_periodic`
* :c:func:`get_ao_two_e_integral_periodic`
Calls:
.. hlist::
:columns: 3
* :c:func:`ao_idx2_sq`
* :c:func:`ao_idx2_tri_key`
.. c:function:: two_e_integrals_index_reverse:
@ -1347,11 +1481,23 @@ Subroutines / functions
This rule is applied 3 times. First for the symmetry of the
pairs (i,k) and (j,l), and then for the symmetry within each pair.
Called by:
.. c:function:: two_e_integrals_index_reverse_2fold:
File : :file:`ao_two_e_ints/map_integrals.irp.f`
.. code:: fortran
subroutine two_e_integrals_index_reverse_2fold(i,j,k,l,i1)
Calls:
.. hlist::
:columns: 3
* :c:data:`ao_two_e_integral_alpha`
* :c:func:`test`
* :c:func:`ao_idx2_sq_rev`
* :c:func:`ao_idx2_tri_rev_key`

View File

@ -128,7 +128,7 @@ Providers
.. c:var:: angular_quadrature_points
File : :file:`becke_numerical_grid/grid_becke.irp.f`
File : :file:`becke_numerical_grid/angular_grid_pts.irp.f`
.. code:: fortran
@ -224,31 +224,26 @@ Providers
:columns: 3
* :c:data:`aos_grad_in_r_array`
* :c:data:`aos_grad_in_r_array_transp`
* :c:data:`aos_grad_in_r_array_transp_xyz`
* :c:data:`aos_in_r_array`
* :c:data:`aos_lapl_in_r_array`
* :c:data:`aos_sr_vc_alpha_lda_w`
* :c:data:`aos_sr_vc_alpha_pbe_w`
* :c:data:`aos_sr_vxc_alpha_lda_w`
* :c:data:`aos_sr_vxc_alpha_pbe_w`
* :c:data:`aos_vc_alpha_lda_w`
* :c:data:`aos_vc_alpha_pbe_w`
* :c:data:`aos_vc_alpha_sr_pbe_w`
* :c:data:`aos_vxc_alpha_lda_w`
* :c:data:`aos_vxc_alpha_pbe_w`
* :c:data:`aos_vxc_alpha_sr_pbe_w`
* :c:data:`elec_beta_num_grid_becke`
* :c:data:`energy_c_lda`
* :c:data:`energy_c_pbe`
* :c:data:`energy_c_sr_lda`
* :c:data:`energy_sr_x_lda`
* :c:data:`energy_sr_x_pbe`
* :c:data:`energy_x_lda`
* :c:data:`energy_x_pbe`
* :c:data:`energy_x_sr_lda`
* :c:data:`energy_x_sr_pbe`
* :c:data:`mos_in_r_array`
* :c:data:`one_e_dm_alpha_at_r`
* :c:data:`mos_in_r_array_omp`
* :c:data:`one_e_dm_and_grad_alpha_in_r`
* :c:data:`one_e_dm_no_core_and_grad_alpha_in_r`
.. c:var:: final_grid_points_per_atom
@ -361,31 +356,26 @@ Providers
:columns: 3
* :c:data:`aos_grad_in_r_array`
* :c:data:`aos_grad_in_r_array_transp`
* :c:data:`aos_grad_in_r_array_transp_xyz`
* :c:data:`aos_in_r_array`
* :c:data:`aos_lapl_in_r_array`
* :c:data:`aos_sr_vc_alpha_lda_w`
* :c:data:`aos_sr_vc_alpha_pbe_w`
* :c:data:`aos_sr_vxc_alpha_lda_w`
* :c:data:`aos_sr_vxc_alpha_pbe_w`
* :c:data:`aos_vc_alpha_lda_w`
* :c:data:`aos_vc_alpha_pbe_w`
* :c:data:`aos_vc_alpha_sr_pbe_w`
* :c:data:`aos_vxc_alpha_lda_w`
* :c:data:`aos_vxc_alpha_pbe_w`
* :c:data:`aos_vxc_alpha_sr_pbe_w`
* :c:data:`elec_beta_num_grid_becke`
* :c:data:`energy_c_lda`
* :c:data:`energy_c_pbe`
* :c:data:`energy_c_sr_lda`
* :c:data:`energy_sr_x_lda`
* :c:data:`energy_sr_x_pbe`
* :c:data:`energy_x_lda`
* :c:data:`energy_x_pbe`
* :c:data:`energy_x_sr_lda`
* :c:data:`energy_x_sr_pbe`
* :c:data:`mos_in_r_array`
* :c:data:`one_e_dm_alpha_at_r`
* :c:data:`mos_in_r_array_omp`
* :c:data:`one_e_dm_and_grad_alpha_in_r`
* :c:data:`one_e_dm_no_core_and_grad_alpha_in_r`
.. c:var:: final_weight_at_r_vector_per_atom
@ -484,7 +474,6 @@ Providers
* :c:data:`final_grid_points`
* :c:data:`final_grid_points_per_atom`
* :c:data:`one_e_dm_alpha_in_r`
* :c:data:`weight_at_r`
@ -556,31 +545,26 @@ Providers
:columns: 3
* :c:data:`aos_grad_in_r_array`
* :c:data:`aos_grad_in_r_array_transp`
* :c:data:`aos_grad_in_r_array_transp_xyz`
* :c:data:`aos_in_r_array`
* :c:data:`aos_lapl_in_r_array`
* :c:data:`aos_sr_vc_alpha_lda_w`
* :c:data:`aos_sr_vc_alpha_pbe_w`
* :c:data:`aos_sr_vxc_alpha_lda_w`
* :c:data:`aos_sr_vxc_alpha_pbe_w`
* :c:data:`aos_vc_alpha_lda_w`
* :c:data:`aos_vc_alpha_pbe_w`
* :c:data:`aos_vc_alpha_sr_pbe_w`
* :c:data:`aos_vxc_alpha_lda_w`
* :c:data:`aos_vxc_alpha_pbe_w`
* :c:data:`aos_vxc_alpha_sr_pbe_w`
* :c:data:`elec_beta_num_grid_becke`
* :c:data:`energy_c_lda`
* :c:data:`energy_c_pbe`
* :c:data:`energy_c_sr_lda`
* :c:data:`energy_sr_x_lda`
* :c:data:`energy_sr_x_pbe`
* :c:data:`energy_x_lda`
* :c:data:`energy_x_pbe`
* :c:data:`energy_x_sr_lda`
* :c:data:`energy_x_sr_pbe`
* :c:data:`mos_in_r_array`
* :c:data:`one_e_dm_alpha_at_r`
* :c:data:`mos_in_r_array_omp`
* :c:data:`one_e_dm_and_grad_alpha_in_r`
* :c:data:`one_e_dm_no_core_and_grad_alpha_in_r`
.. c:var:: index_final_points_per_atom
@ -690,31 +674,26 @@ Providers
:columns: 3
* :c:data:`aos_grad_in_r_array`
* :c:data:`aos_grad_in_r_array_transp`