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qp2/docs/source/modules/mo_two_e_ints.rst
2024-12-04 15:58:59 +01:00

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ReStructuredText

.. _module_mo_two_e_ints:
.. program:: mo_two_e_ints
.. default-role:: option
==================
mo_two_e_ints
==================
Here, all two-electron integrals (:math:`1/r_{12}`) are computed.
As they have 4 indices and many are zero, they are stored in a map, as defined
in :file:`Utils/map_module.f90`.
To fetch an |AO| integral, use the
`get_ao_two_e_integral(i,j,k,l,ao_integrals_map)` function, and
to fetch an |MO| integral, use
`get_two_e_integral(i,j,k,l,mo_integrals_map)` or
`mo_two_e_integral(i,j,k,l)`.
The conventions are:
* For |AO| integrals : (ik|jl) = (11|22)
* For |MO| integrals : <ij|kl> = <12|12>
EZFIO parameters
----------------
.. option:: io_mo_cholesky
Read/Write |MO| Cholesky integrals from/to disk [ Write | Read | None ]
Default: None
.. option:: io_mo_two_e_integrals
Read/Write |MO| integrals from/to disk [ Write | Read | None ]
Default: None
.. option:: mo_integrals_cache_shift
Adjusts the size of the MO integrals cache. 2: 2KB, 3: 32KB, 4: 512KB, 5: 8MB, 6: 128MB, 7: 2GB, 8: 32GB, 9: 512GB
Default: 7
.. option:: mo_integrals_threshold
If | <ij|kl> | < `mo_integrals_threshold` then <ij|kl> is zero
Default: 1.e-15
.. option:: io_mo_two_e_integrals_erf
Read/Write MO integrals with the long range interaction from/to disk [ Write | Read | None ]
Default: None
Providers
---------
.. c:var:: banned_excitation
File : :file:`mo_two_e_ints/map_integrals.irp.f`
.. code:: fortran
logical, allocatable :: banned_excitation (mo_num,mo_num)
logical :: use_banned_excitation
If true, the excitation is banned in the selection. Useful with local MOs.
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_num`
Needed by:
.. hlist::
:columns: 3
* :c:data:`big_array_coulomb_integrals`
* :c:data:`core_fock_operator`
* :c:data:`mo_two_e_integrals_jj`
.. c:var:: big_array_coulomb_integrals
File : :file:`mo_two_e_ints/integrals_3_index.irp.f`
.. code:: fortran
double precision, allocatable :: big_array_coulomb_integrals (mo_num,mo_num,mo_num)
double precision, allocatable :: big_array_exchange_integrals (mo_num,mo_num,mo_num)
big_array_coulomb_integrals(j,i,k) = <ij|kj> = (ik|jj)
big_array_exchange_integrals(j,i,k) = <ij|jk> = (ij|kj)
Needs:
.. hlist::
:columns: 3
* :c:data:`banned_excitation`
* :c:data:`cholesky_mo_num`
* :c:data:`cholesky_mo_transp`
* :c:data:`do_mo_cholesky`
* :c:data:`mo_integrals_cache`
* :c:data:`mo_integrals_cache_min`
* :c:data:`mo_integrals_map`
* :c:data:`mo_num`
* :c:data:`mo_two_e_integrals_in_map`
Needed by:
.. hlist::
:columns: 3
* :c:data:`coef_hf_selector`
* :c:data:`h_core_ri`
* :c:data:`h_matrix_all_dets`
* :c:data:`h_matrix_cas`
* :c:data:`h_matrix_diag_all_dets`
* :c:data:`psi_energy_two_e_trans`
.. c:var:: big_array_exchange_integrals
File : :file:`mo_two_e_ints/integrals_3_index.irp.f`
.. code:: fortran
double precision, allocatable :: big_array_coulomb_integrals (mo_num,mo_num,mo_num)
double precision, allocatable :: big_array_exchange_integrals (mo_num,mo_num,mo_num)
big_array_coulomb_integrals(j,i,k) = <ij|kj> = (ik|jj)
big_array_exchange_integrals(j,i,k) = <ij|jk> = (ij|kj)
Needs:
.. hlist::
:columns: 3
* :c:data:`banned_excitation`
* :c:data:`cholesky_mo_num`
* :c:data:`cholesky_mo_transp`
* :c:data:`do_mo_cholesky`
* :c:data:`mo_integrals_cache`
* :c:data:`mo_integrals_cache_min`
* :c:data:`mo_integrals_map`
* :c:data:`mo_num`
* :c:data:`mo_two_e_integrals_in_map`
Needed by:
.. hlist::
:columns: 3
* :c:data:`coef_hf_selector`
* :c:data:`h_core_ri`
* :c:data:`h_matrix_all_dets`
* :c:data:`h_matrix_cas`
* :c:data:`h_matrix_diag_all_dets`
* :c:data:`psi_energy_two_e_trans`
.. c:var:: cholesky_mo
File : :file:`mo_two_e_ints/cholesky.irp.f`
.. code:: fortran
double precision, allocatable :: cholesky_mo (mo_num,mo_num,cholesky_mo_num)
Cholesky vectors in MO basis
Needs:
.. hlist::
:columns: 3
* :c:data:`cholesky_mo_num`
* :c:data:`cholesky_mo_transp`
* :c:data:`mo_num`
.. c:var:: cholesky_mo_num
File : :file:`mo_two_e_ints/cholesky.irp.f`
.. code:: fortran
integer :: cholesky_mo_num
Number of Cholesky vectors in MO basis
Needs:
.. hlist::
:columns: 3
* :c:data:`cholesky_ao_num`
* :c:data:`ezfio_work_dir`
* :c:data:`read_mo_cholesky`
Needed by:
.. hlist::
:columns: 3
* :c:data:`bielec_pqxx_array`
* :c:data:`bielec_pxxq_array`
* :c:data:`big_array_coulomb_integrals`
* :c:data:`cholesky_mo`
* :c:data:`cholesky_mo_transp`
* :c:data:`cholesky_no_1_idx_transp`
* :c:data:`cholesky_no_2_idx_transp`
* :c:data:`cholesky_no_total_transp`
* :c:data:`cholesky_semi_mo_transp_simple`
* :c:data:`core_fock_operator`
* :c:data:`fock_operator_closed_shell_ref_bitmask`
* :c:data:`fock_wee_closed_shell`
* :c:data:`mo_integrals_cache`
* :c:data:`mo_two_e_integrals_in_map`
* :c:data:`mo_two_e_integrals_jj`
.. c:var:: cholesky_mo_transp
File : :file:`mo_two_e_ints/cholesky.irp.f`
.. code:: fortran
double precision, allocatable :: cholesky_mo_transp (cholesky_mo_num,mo_num,mo_num)
Cholesky vectors in MO basis. Warning: it is transposed wrt cholesky_ao:
- cholesky_ao is (ao_num^2 x cholesky_ao_num)
- cholesky_mo_transp is (cholesky_mo_num x mo_num^2)
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`cholesky_ao_num`
* :c:data:`cholesky_mo_num`
* :c:data:`ezfio_work_dir`
* :c:data:`mo_coef`
* :c:data:`mo_num`
* :c:data:`read_mo_cholesky`
Needed by:
.. hlist::
:columns: 3
* :c:data:`bielec_pqxx_array`
* :c:data:`bielec_pxxq_array`
* :c:data:`big_array_coulomb_integrals`
* :c:data:`cholesky_mo`
* :c:data:`cholesky_no_1_idx_transp`
* :c:data:`cholesky_no_total_transp`
* :c:data:`cholesky_semi_mo_transp_simple`
* :c:data:`core_fock_operator`
* :c:data:`fock_operator_closed_shell_ref_bitmask`
* :c:data:`fock_wee_closed_shell`
* :c:data:`mo_integrals_cache`
* :c:data:`mo_two_e_integrals_in_map`
* :c:data:`mo_two_e_integrals_jj`
.. c:var:: cholesky_semi_mo_transp_simple
File : :file:`mo_two_e_ints/cholesky.irp.f`
.. code:: fortran
double precision, allocatable :: cholesky_semi_mo_transp_simple (cholesky_mo_num,ao_num,mo_num)
Cholesky vectors in MO basis
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`cholesky_mo_num`
* :c:data:`cholesky_mo_transp`
* :c:data:`mo_coef_transp`
* :c:data:`mo_num`
.. c:var:: core_energy
File : :file:`mo_two_e_ints/core_quantities.irp.f`
.. code:: fortran
double precision :: core_energy
energy from the core : contains all core-core contributions
Needs:
.. hlist::
:columns: 3
* :c:data:`list_core`
* :c:data:`mo_one_e_integrals`
* :c:data:`mo_two_e_integrals_jj`
* :c:data:`n_core_orb`
* :c:data:`nuclear_repulsion`
.. c:var:: core_energy_erf
File : :file:`mo_two_e_ints/core_quantities_erf.irp.f`
.. code:: fortran
double precision :: core_energy_erf
energy from the core : contains all core-core contributionswith the erf interaction
Needs:
.. hlist::
:columns: 3
* :c:data:`list_core`
* :c:data:`mo_two_e_int_erf_jj`
* :c:data:`n_core_orb`
* :c:data:`nuclear_repulsion`
.. c:var:: core_fock_operator
File : :file:`mo_two_e_ints/core_quantities.irp.f`
.. code:: fortran
double precision, allocatable :: core_fock_operator (mo_num,mo_num)
this is the contribution to the Fock operator from the core electrons
Needs:
.. hlist::
:columns: 3
* :c:data:`banned_excitation`
* :c:data:`cholesky_mo_num`
* :c:data:`cholesky_mo_transp`
* :c:data:`do_mo_cholesky`
* :c:data:`list_act`
* :c:data:`list_core`
* :c:data:`mo_integrals_cache`
* :c:data:`mo_integrals_cache_min`
* :c:data:`mo_integrals_map`
* :c:data:`mo_num`
* :c:data:`mo_two_e_integrals_in_map`
* :c:data:`n_act_orb`
* :c:data:`n_core_orb`
.. c:var:: core_fock_operator_erf
File : :file:`mo_two_e_ints/core_quantities_erf.irp.f`
.. code:: fortran
double precision, allocatable :: core_fock_operator_erf (mo_num,mo_num)
this is the contribution to the Fock operator from the core electrons with the erf interaction
Needs:
.. hlist::
:columns: 3
* :c:data:`list_act`
* :c:data:`list_core`
* :c:data:`mo_integrals_erf_cache`
* :c:data:`mo_integrals_erf_cache_min`
* :c:data:`mo_integrals_erf_map`
* :c:data:`mo_num`
* :c:data:`mo_two_e_integrals_erf_in_map`
* :c:data:`n_act_orb`
* :c:data:`n_core_orb`
.. c:var:: do_mo_cholesky
File : :file:`mo_two_e_ints/cholesky.irp.f`
.. code:: fortran
logical :: do_mo_cholesky
If True, use Cholesky vectors for MO integrals
Needs:
.. hlist::
:columns: 3
* :c:data:`do_ao_cholesky`
Needed by:
.. hlist::
:columns: 3
* :c:data:`bielec_pqxx_array`
* :c:data:`bielec_pxxq_array`
* :c:data:`big_array_coulomb_integrals`
* :c:data:`core_fock_operator`
* :c:data:`fock_operator_closed_shell_ref_bitmask`
* :c:data:`fock_wee_closed_shell`
* :c:data:`mo_integrals_cache`
* :c:data:`mo_two_e_integrals_in_map`
* :c:data:`mo_two_e_integrals_jj`
.. c:var:: h_core_ri
File : :file:`mo_two_e_ints/core_quantities.irp.f`
.. code:: fortran
double precision, allocatable :: h_core_ri (mo_num,mo_num)
Core Hamiltonian with 3-index exchange integrals:
:math:`\tilde{h}{pq} = h_{pq} - \frac{1}{2}\sum_{k} g(pk,kq)`
Needs:
.. hlist::
:columns: 3
* :c:data:`big_array_coulomb_integrals`
* :c:data:`mo_num`
* :c:data:`mo_one_e_integrals`
.. c:function:: insert_into_mo_integrals_erf_map:
File : :file:`mo_two_e_ints/map_integrals_erf.irp.f`
.. code:: fortran
subroutine insert_into_mo_integrals_erf_map(n_integrals, &
buffer_i, buffer_values, thr)
Create new entry into |MO| map, or accumulate in an existing entry
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_integrals_erf_map`
Called by:
.. hlist::
:columns: 3
* :c:func:`add_integrals_to_map_erf`
Calls:
.. hlist::
:columns: 3
* :c:func:`map_update`
.. c:function:: insert_into_mo_integrals_map:
File : :file:`mo_two_e_ints/map_integrals.irp.f`
.. code:: fortran
subroutine insert_into_mo_integrals_map(n_integrals, &
buffer_i, buffer_values, thr)
Create new entry into MO map, or accumulate in an existing entry
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_integrals_map`
Called by:
.. hlist::
:columns: 3
* :c:func:`add_integrals_to_map`
Calls:
.. hlist::
:columns: 3
* :c:func:`map_update`
.. c:var:: int_erf_3_index
File : :file:`mo_two_e_ints/ints_erf_3_index.irp.f`
.. code:: fortran
double precision, allocatable :: int_erf_3_index (mo_num,mo_num,mo_num)
double precision, allocatable :: int_erf_3_index_exc (mo_num,mo_num,mo_num)
int_erf_3_index(i,j) = <ij|ij> = (ii|jj) with the erf interaction
int_erf_3_index_exc(i,j) = <ij|ji> = (ij|ij) with the erf interaction
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_integrals_erf_cache`
* :c:data:`mo_integrals_erf_cache_min`
* :c:data:`mo_integrals_erf_map`
* :c:data:`mo_num`
* :c:data:`mo_two_e_integrals_erf_in_map`
.. c:var:: int_erf_3_index_exc
File : :file:`mo_two_e_ints/ints_erf_3_index.irp.f`
.. code:: fortran
double precision, allocatable :: int_erf_3_index (mo_num,mo_num,mo_num)
double precision, allocatable :: int_erf_3_index_exc (mo_num,mo_num,mo_num)
int_erf_3_index(i,j) = <ij|ij> = (ii|jj) with the erf interaction
int_erf_3_index_exc(i,j) = <ij|ji> = (ij|ij) with the erf interaction
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_integrals_erf_cache`
* :c:data:`mo_integrals_erf_cache_min`
* :c:data:`mo_integrals_erf_map`
* :c:data:`mo_num`
* :c:data:`mo_two_e_integrals_erf_in_map`
.. c:var:: mo_integrals_cache
File : :file:`mo_two_e_ints/map_integrals.irp.f`
.. code:: fortran
double precision, allocatable :: mo_integrals_cache (0_8:(1_8*mo_integrals_cache_size)**4)
Cache of MO integrals for fast access
Needs:
.. hlist::
:columns: 3
* :c:data:`cholesky_mo_num`
* :c:data:`cholesky_mo_transp`
* :c:data:`do_mo_cholesky`
* :c:data:`mo_integrals_cache_min`
* :c:data:`mo_integrals_cache_shift`
* :c:data:`mo_integrals_map`
* :c:data:`mo_two_e_integrals_in_map`
Needed by:
.. hlist::
:columns: 3
* :c:data:`bielecci`
* :c:data:`big_array_coulomb_integrals`
* :c:data:`core_fock_operator`
* :c:data:`mo_two_e_integrals_jj`
.. c:var:: mo_integrals_cache_max
File : :file:`mo_two_e_ints/map_integrals.irp.f`
.. code:: fortran
integer :: mo_integrals_cache_min
integer :: mo_integrals_cache_max
integer :: mo_integrals_cache_size
Min and max values of the MOs for which the integrals are in the cache
Needs:
.. hlist::
:columns: 3
* :c:data:`elec_alpha_num`
* :c:data:`mo_integrals_cache_shift`
* :c:data:`mo_num`
Needed by:
.. hlist::
:columns: 3
* :c:data:`bielec_pqxx_array`
* :c:data:`bielec_pxxq_array`
* :c:data:`big_array_coulomb_integrals`
* :c:data:`core_fock_operator`
* :c:data:`fock_operator_closed_shell_ref_bitmask`
* :c:data:`fock_wee_closed_shell`
* :c:data:`mo_integrals_cache`
* :c:data:`mo_two_e_integrals_jj`
.. c:var:: mo_integrals_cache_min
File : :file:`mo_two_e_ints/map_integrals.irp.f`
.. code:: fortran
integer :: mo_integrals_cache_min
integer :: mo_integrals_cache_max
integer :: mo_integrals_cache_size
Min and max values of the MOs for which the integrals are in the cache
Needs:
.. hlist::
:columns: 3
* :c:data:`elec_alpha_num`
* :c:data:`mo_integrals_cache_shift`
* :c:data:`mo_num`
Needed by:
.. hlist::
:columns: 3
* :c:data:`bielec_pqxx_array`
* :c:data:`bielec_pxxq_array`
* :c:data:`big_array_coulomb_integrals`
* :c:data:`core_fock_operator`
* :c:data:`fock_operator_closed_shell_ref_bitmask`
* :c:data:`fock_wee_closed_shell`
* :c:data:`mo_integrals_cache`
* :c:data:`mo_two_e_integrals_jj`
.. c:var:: mo_integrals_cache_size
File : :file:`mo_two_e_ints/map_integrals.irp.f`
.. code:: fortran
integer :: mo_integrals_cache_min
integer :: mo_integrals_cache_max
integer :: mo_integrals_cache_size
Min and max values of the MOs for which the integrals are in the cache
Needs:
.. hlist::
:columns: 3
* :c:data:`elec_alpha_num`
* :c:data:`mo_integrals_cache_shift`
* :c:data:`mo_num`
Needed by:
.. hlist::
:columns: 3
* :c:data:`bielec_pqxx_array`
* :c:data:`bielec_pxxq_array`
* :c:data:`big_array_coulomb_integrals`
* :c:data:`core_fock_operator`
* :c:data:`fock_operator_closed_shell_ref_bitmask`
* :c:data:`fock_wee_closed_shell`
* :c:data:`mo_integrals_cache`
* :c:data:`mo_two_e_integrals_jj`
.. c:var:: mo_integrals_erf_cache
File : :file:`mo_two_e_ints/map_integrals_erf.irp.f`
.. code:: fortran
double precision, allocatable :: mo_integrals_erf_cache (0:64*64*64*64)
Cache of |MO| integrals for fast access
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_integrals_erf_cache_min`
* :c:data:`mo_integrals_erf_map`
* :c:data:`mo_two_e_integrals_erf_in_map`
Needed by:
.. hlist::
:columns: 3
* :c:data:`core_fock_operator_erf`
* :c:data:`int_erf_3_index`
* :c:data:`mo_two_e_int_erf_jj`
.. c:var:: mo_integrals_erf_cache_max
File : :file:`mo_two_e_ints/map_integrals_erf.irp.f`
.. code:: fortran
integer :: mo_integrals_erf_cache_min
integer :: mo_integrals_erf_cache_max
Min and max values of the MOs for which the integrals are in the cache
Needs:
.. hlist::
:columns: 3
* :c:data:`elec_alpha_num`
* :c:data:`mo_num`
Needed by:
.. hlist::
:columns: 3
* :c:data:`core_fock_operator_erf`
* :c:data:`int_erf_3_index`
* :c:data:`mo_integrals_erf_cache`
* :c:data:`mo_two_e_int_erf_jj`
.. c:var:: mo_integrals_erf_cache_min
File : :file:`mo_two_e_ints/map_integrals_erf.irp.f`
.. code:: fortran
integer :: mo_integrals_erf_cache_min
integer :: mo_integrals_erf_cache_max
Min and max values of the MOs for which the integrals are in the cache
Needs:
.. hlist::
:columns: 3
* :c:data:`elec_alpha_num`
* :c:data:`mo_num`
Needed by:
.. hlist::
:columns: 3
* :c:data:`core_fock_operator_erf`
* :c:data:`int_erf_3_index`
* :c:data:`mo_integrals_erf_cache`
* :c:data:`mo_two_e_int_erf_jj`
.. c:var:: mo_integrals_erf_map
File : :file:`mo_two_e_ints/map_integrals_erf.irp.f`
.. code:: fortran
type(map_type) :: mo_integrals_erf_map
|MO| integrals
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_num`
Needed by:
.. hlist::
:columns: 3
* :c:data:`core_fock_operator_erf`
* :c:data:`int_erf_3_index`
* :c:data:`mo_integrals_erf_cache`
* :c:data:`mo_two_e_int_erf_jj`
* :c:data:`mo_two_e_integrals_erf_in_map`
.. c:var:: mo_integrals_map
File : :file:`mo_two_e_ints/map_integrals.irp.f`
.. code:: fortran
type(map_type) :: mo_integrals_map
MO integrals
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_num`
Needed by:
.. hlist::
:columns: 3
* :c:data:`bielec_pqxx_array`
* :c:data:`bielec_pxxq_array`
* :c:data:`bielecci`
* :c:data:`big_array_coulomb_integrals`
* :c:data:`coef_hf_selector`
* :c:data:`core_fock_operator`
* :c:data:`fock_operator_closed_shell_ref_bitmask`
* :c:data:`fock_wee_closed_shell`
* :c:data:`h_matrix_all_dets`
* :c:data:`h_matrix_cas`
* :c:data:`h_matrix_diag_all_dets`
* :c:data:`mo_integrals_cache`
* :c:data:`mo_two_e_integrals_in_map`
* :c:data:`mo_two_e_integrals_jj`
* :c:data:`psi_energy_two_e_trans`
.. c:var:: mo_two_e_int_erf_jj
File : :file:`mo_two_e_ints/mo_bi_integrals_erf.irp.f`
.. code:: fortran
double precision, allocatable :: mo_two_e_int_erf_jj (mo_num,mo_num)
double precision, allocatable :: mo_two_e_int_erf_jj_exchange (mo_num,mo_num)
double precision, allocatable :: mo_two_e_int_erf_jj_anti (mo_num,mo_num)
mo_two_e_integrals_jj(i,j) = J_ij
mo_two_e_integrals_jj_exchange(i,j) = K_ij
mo_two_e_integrals_jj_anti(i,j) = J_ij - K_ij
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_integrals_erf_cache`
* :c:data:`mo_integrals_erf_cache_min`
* :c:data:`mo_integrals_erf_map`
* :c:data:`mo_num`
* :c:data:`mo_two_e_integrals_erf_in_map`
Needed by:
.. hlist::
:columns: 3
* :c:data:`core_energy_erf`
.. c:var:: mo_two_e_int_erf_jj_anti
File : :file:`mo_two_e_ints/mo_bi_integrals_erf.irp.f`
.. code:: fortran
double precision, allocatable :: mo_two_e_int_erf_jj (mo_num,mo_num)
double precision, allocatable :: mo_two_e_int_erf_jj_exchange (mo_num,mo_num)
double precision, allocatable :: mo_two_e_int_erf_jj_anti (mo_num,mo_num)
mo_two_e_integrals_jj(i,j) = J_ij
mo_two_e_integrals_jj_exchange(i,j) = K_ij
mo_two_e_integrals_jj_anti(i,j) = J_ij - K_ij
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_integrals_erf_cache`
* :c:data:`mo_integrals_erf_cache_min`
* :c:data:`mo_integrals_erf_map`
* :c:data:`mo_num`
* :c:data:`mo_two_e_integrals_erf_in_map`
Needed by:
.. hlist::
:columns: 3
* :c:data:`core_energy_erf`
.. c:var:: mo_two_e_int_erf_jj_anti_from_ao
File : :file:`mo_two_e_ints/mo_bi_integrals_erf.irp.f`
.. code:: fortran
double precision, allocatable :: mo_two_e_int_erf_jj_from_ao (mo_num,mo_num)
double precision, allocatable :: mo_two_e_int_erf_jj_exchange_from_ao (mo_num,mo_num)
double precision, allocatable :: mo_two_e_int_erf_jj_anti_from_ao (mo_num,mo_num)
mo_two_e_integral_jj_from_ao(i,j) = J_ij
mo_two_e_integrals_jj_exchange_from_ao(i,j) = J_ij
mo_two_e_integrals_jj_anti_from_ao(i,j) = J_ij - K_ij
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_integrals_erf_map`
* :c:data:`ao_integrals_threshold`
* :c:data:`ao_num`
* :c:data:`ao_two_e_integral_erf_schwartz`
* :c:data:`ao_two_e_integrals_erf_in_map`
* :c:data:`do_direct_integrals`
* :c:data:`mo_coef`
* :c:data:`mo_coef_transp`
* :c:data:`mo_num`
.. c:var:: mo_two_e_int_erf_jj_exchange
File : :file:`mo_two_e_ints/mo_bi_integrals_erf.irp.f`
.. code:: fortran
double precision, allocatable :: mo_two_e_int_erf_jj (mo_num,mo_num)
double precision, allocatable :: mo_two_e_int_erf_jj_exchange (mo_num,mo_num)
double precision, allocatable :: mo_two_e_int_erf_jj_anti (mo_num,mo_num)
mo_two_e_integrals_jj(i,j) = J_ij
mo_two_e_integrals_jj_exchange(i,j) = K_ij
mo_two_e_integrals_jj_anti(i,j) = J_ij - K_ij
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_integrals_erf_cache`
* :c:data:`mo_integrals_erf_cache_min`
* :c:data:`mo_integrals_erf_map`
* :c:data:`mo_num`
* :c:data:`mo_two_e_integrals_erf_in_map`
Needed by:
.. hlist::
:columns: 3
* :c:data:`core_energy_erf`
.. c:var:: mo_two_e_int_erf_jj_exchange_from_ao
File : :file:`mo_two_e_ints/mo_bi_integrals_erf.irp.f`
.. code:: fortran
double precision, allocatable :: mo_two_e_int_erf_jj_from_ao (mo_num,mo_num)
double precision, allocatable :: mo_two_e_int_erf_jj_exchange_from_ao (mo_num,mo_num)
double precision, allocatable :: mo_two_e_int_erf_jj_anti_from_ao (mo_num,mo_num)
mo_two_e_integral_jj_from_ao(i,j) = J_ij
mo_two_e_integrals_jj_exchange_from_ao(i,j) = J_ij
mo_two_e_integrals_jj_anti_from_ao(i,j) = J_ij - K_ij
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_integrals_erf_map`
* :c:data:`ao_integrals_threshold`
* :c:data:`ao_num`
* :c:data:`ao_two_e_integral_erf_schwartz`
* :c:data:`ao_two_e_integrals_erf_in_map`
* :c:data:`do_direct_integrals`
* :c:data:`mo_coef`
* :c:data:`mo_coef_transp`
* :c:data:`mo_num`
.. c:var:: mo_two_e_int_erf_jj_from_ao
File : :file:`mo_two_e_ints/mo_bi_integrals_erf.irp.f`
.. code:: fortran
double precision, allocatable :: mo_two_e_int_erf_jj_from_ao (mo_num,mo_num)
double precision, allocatable :: mo_two_e_int_erf_jj_exchange_from_ao (mo_num,mo_num)
double precision, allocatable :: mo_two_e_int_erf_jj_anti_from_ao (mo_num,mo_num)
mo_two_e_integral_jj_from_ao(i,j) = J_ij
mo_two_e_integrals_jj_exchange_from_ao(i,j) = J_ij
mo_two_e_integrals_jj_anti_from_ao(i,j) = J_ij - K_ij
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_integrals_erf_map`
* :c:data:`ao_integrals_threshold`
* :c:data:`ao_num`
* :c:data:`ao_two_e_integral_erf_schwartz`
* :c:data:`ao_two_e_integrals_erf_in_map`
* :c:data:`do_direct_integrals`
* :c:data:`mo_coef`
* :c:data:`mo_coef_transp`
* :c:data:`mo_num`
.. c:var:: mo_two_e_integrals_erf_in_map
File : :file:`mo_two_e_ints/mo_bi_integrals_erf.irp.f`
.. code:: fortran
logical :: mo_two_e_integrals_erf_in_map
If True, the map of MO two-electron integrals is provided
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`ao_two_e_integrals_erf_in_map`
* :c:data:`ao_two_e_integrals_in_map`
* :c:data:`ezfio_filename`
* :c:data:`full_ijkl_bitmask_4`
* :c:data:`mo_class`
* :c:data:`mo_coef`
* :c:data:`mo_coef_transp`
* :c:data:`mo_integrals_erf_map`
* :c:data:`mo_integrals_threshold`
* :c:data:`mo_num`
* :c:data:`mpi_master`
* :c:data:`n_int`
* :c:data:`qp_max_mem`
* :c:data:`read_mo_two_e_integrals_erf`
Needed by:
.. hlist::
:columns: 3
* :c:data:`core_fock_operator_erf`
* :c:data:`int_erf_3_index`
* :c:data:`mo_integrals_erf_cache`
* :c:data:`mo_two_e_int_erf_jj`
.. c:var:: mo_two_e_integrals_in_map
File : :file:`mo_two_e_ints/mo_bi_integrals.irp.f`
.. code:: fortran
logical :: mo_two_e_integrals_in_map
If True, the map of MO two-electron integrals is provided
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`ao_two_e_integrals_in_map`
* :c:data:`cholesky_mo_num`
* :c:data:`cholesky_mo_transp`
* :c:data:`do_ao_cholesky`
* :c:data:`do_mo_cholesky`
* :c:data:`ezfio_filename`
* :c:data:`full_ijkl_bitmask_4`
* :c:data:`mo_class`
* :c:data:`mo_coef`
* :c:data:`mo_coef_transp`
* :c:data:`mo_integrals_map`
* :c:data:`mo_integrals_threshold`
* :c:data:`mo_num`
* :c:data:`mpi_master`
* :c:data:`n_int`
* :c:data:`qp_max_mem`
* :c:data:`read_mo_two_e_integrals`
Needed by:
.. hlist::
:columns: 3
* :c:data:`act_2_rdm_aa_mo`
* :c:data:`act_2_rdm_ab_mo`
* :c:data:`act_2_rdm_bb_mo`
* :c:data:`act_2_rdm_spin_trace_mo`
* :c:data:`act_2_rdm_trans_spin_trace_mo`
* :c:data:`bielec_pqxx_array`
* :c:data:`bielec_pxxq_array`
* :c:data:`bielecci`
* :c:data:`big_array_coulomb_integrals`
* :c:data:`ci_electronic_energy`
* :c:data:`coef_hf_selector`
* :c:data:`core_fock_operator`
* :c:data:`fock_operator_closed_shell_ref_bitmask`
* :c:data:`fock_wee_closed_shell`
* :c:data:`h_matrix_all_dets`
* :c:data:`h_matrix_cas`
* :c:data:`h_matrix_diag_all_dets`
* :c:data:`hessmat`
* :c:data:`hessmat_peter`
* :c:data:`mo_integrals_cache`
* :c:data:`mo_two_e_integrals_jj`
* :c:data:`psi_energy_two_e_trans`
.. c:var:: mo_two_e_integrals_jj
File : :file:`mo_two_e_ints/mo_bi_integrals.irp.f`
.. code:: fortran
double precision, allocatable :: mo_two_e_integrals_jj (mo_num,mo_num)
double precision, allocatable :: mo_two_e_integrals_jj_exchange (mo_num,mo_num)
double precision, allocatable :: mo_two_e_integrals_jj_anti (mo_num,mo_num)
mo_two_e_integrals_jj(i,j) = J_ij
mo_two_e_integrals_jj_exchange(i,j) = K_ij
mo_two_e_integrals_jj_anti(i,j) = J_ij - K_ij
Needs:
.. hlist::
:columns: 3
* :c:data:`banned_excitation`
* :c:data:`cholesky_mo_num`
* :c:data:`cholesky_mo_transp`
* :c:data:`do_mo_cholesky`
* :c:data:`mo_integrals_cache`
* :c:data:`mo_integrals_cache_min`
* :c:data:`mo_integrals_map`
* :c:data:`mo_num`
* :c:data:`mo_two_e_integrals_in_map`
Needed by:
.. hlist::
:columns: 3
* :c:data:`core_energy`
* :c:data:`ref_bitmask_energy`
.. c:var:: mo_two_e_integrals_jj_anti
File : :file:`mo_two_e_ints/mo_bi_integrals.irp.f`
.. code:: fortran
double precision, allocatable :: mo_two_e_integrals_jj (mo_num,mo_num)
double precision, allocatable :: mo_two_e_integrals_jj_exchange (mo_num,mo_num)
double precision, allocatable :: mo_two_e_integrals_jj_anti (mo_num,mo_num)
mo_two_e_integrals_jj(i,j) = J_ij
mo_two_e_integrals_jj_exchange(i,j) = K_ij
mo_two_e_integrals_jj_anti(i,j) = J_ij - K_ij
Needs:
.. hlist::
:columns: 3
* :c:data:`banned_excitation`
* :c:data:`cholesky_mo_num`
* :c:data:`cholesky_mo_transp`
* :c:data:`do_mo_cholesky`
* :c:data:`mo_integrals_cache`
* :c:data:`mo_integrals_cache_min`
* :c:data:`mo_integrals_map`
* :c:data:`mo_num`
* :c:data:`mo_two_e_integrals_in_map`
Needed by:
.. hlist::
:columns: 3
* :c:data:`core_energy`
* :c:data:`ref_bitmask_energy`
.. c:var:: mo_two_e_integrals_jj_exchange
File : :file:`mo_two_e_ints/mo_bi_integrals.irp.f`
.. code:: fortran
double precision, allocatable :: mo_two_e_integrals_jj (mo_num,mo_num)
double precision, allocatable :: mo_two_e_integrals_jj_exchange (mo_num,mo_num)
double precision, allocatable :: mo_two_e_integrals_jj_anti (mo_num,mo_num)
mo_two_e_integrals_jj(i,j) = J_ij
mo_two_e_integrals_jj_exchange(i,j) = K_ij
mo_two_e_integrals_jj_anti(i,j) = J_ij - K_ij
Needs:
.. hlist::
:columns: 3
* :c:data:`banned_excitation`
* :c:data:`cholesky_mo_num`
* :c:data:`cholesky_mo_transp`
* :c:data:`do_mo_cholesky`
* :c:data:`mo_integrals_cache`
* :c:data:`mo_integrals_cache_min`
* :c:data:`mo_integrals_map`
* :c:data:`mo_num`
* :c:data:`mo_two_e_integrals_in_map`
Needed by:
.. hlist::
:columns: 3
* :c:data:`core_energy`
* :c:data:`ref_bitmask_energy`
.. c:var:: use_banned_excitation
File : :file:`mo_two_e_ints/map_integrals.irp.f`
.. code:: fortran
logical, allocatable :: banned_excitation (mo_num,mo_num)
logical :: use_banned_excitation
If true, the excitation is banned in the selection. Useful with local MOs.
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_num`
Needed by:
.. hlist::
:columns: 3
* :c:data:`big_array_coulomb_integrals`
* :c:data:`core_fock_operator`
* :c:data:`mo_two_e_integrals_jj`
Subroutines / functions
-----------------------
.. c:function:: add_integrals_to_map:
File : :file:`mo_two_e_ints/mo_bi_integrals.irp.f`
.. code:: fortran
subroutine add_integrals_to_map(mask_ijkl)
Adds integrals to the MO map according to some bitmask
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`ao_two_e_integrals_in_map`
* :c:data:`mo_coef`
* :c:data:`mo_coef_transp`
* :c:data:`mo_integrals_map`
* :c:data:`mo_integrals_threshold`
* :c:data:`mo_num`
* :c:data:`n_int`
Called by:
.. hlist::
:columns: 3
* :c:data:`mo_two_e_integrals_in_map`
Calls:
.. hlist::
:columns: 3
* :c:func:`bitstring_to_list`
* :c:func:`get_ao_two_e_integrals`
* :c:func:`insert_into_mo_integrals_map`
* :c:func:`map_merge`
* :c:func:`mo_two_e_integrals_index`
* :c:func:`wall_time`
.. c:function:: add_integrals_to_map_cholesky:
File : :file:`mo_two_e_ints/mo_bi_integrals.irp.f`
.. code:: fortran
subroutine add_integrals_to_map_cholesky
Adds integrals to the MO map using Cholesky vectors
Needs:
.. hlist::
:columns: 3
* :c:data:`cholesky_mo_num`
* :c:data:`cholesky_mo_transp`
* :c:data:`mo_integrals_map`
* :c:data:`mo_integrals_threshold`
* :c:data:`mo_num`
Called by:
.. hlist::
:columns: 3
* :c:data:`mo_two_e_integrals_in_map`
Calls:
.. hlist::
:columns: 3
* :c:func:`dgemm`
* :c:func:`map_append`
* :c:func:`map_sort`
* :c:func:`map_unique`
* :c:func:`mo_two_e_integrals_index`
* :c:func:`set_multiple_levels_omp`
.. c:function:: add_integrals_to_map_erf:
File : :file:`mo_two_e_ints/mo_bi_integrals_erf.irp.f`
.. code:: fortran
subroutine add_integrals_to_map_erf(mask_ijkl)
Adds integrals to tha MO map according to some bitmask
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`ao_two_e_integrals_in_map`
* :c:data:`mo_coef`
* :c:data:`mo_coef_transp`
* :c:data:`mo_integrals_erf_map`
* :c:data:`mo_integrals_threshold`
* :c:data:`mo_num`
* :c:data:`n_int`
Called by:
.. hlist::
:columns: 3
* :c:data:`mo_two_e_integrals_erf_in_map`
Calls:
.. hlist::
:columns: 3
* :c:func:`bitstring_to_list`
* :c:func:`bitstring_to_str`
* :c:func:`cpu_time`
* :c:func:`get_ao_two_e_integrals_erf`
* :c:func:`insert_into_mo_integrals_erf_map`
* :c:func:`map_merge`
* :c:func:`mo_two_e_integrals_index`
* :c:func:`wall_time`
.. c:function:: clear_mo_erf_map:
File : :file:`mo_two_e_ints/mo_bi_integrals_erf.irp.f`
.. code:: fortran
subroutine clear_mo_erf_map
Frees the memory of the MO map
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_integrals_erf_map`
Calls:
.. hlist::
:columns: 3
* :c:func:`map_deinit`
.. c:function:: clear_mo_map:
File : :file:`mo_two_e_ints/mo_bi_integrals.irp.f`
.. code:: fortran
subroutine clear_mo_map
Frees the memory of the MO map
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_integrals_map`
Called by:
.. hlist::
:columns: 3
* :c:func:`run_orb_opt_trust_v2`
* :c:func:`update_parameters`
Calls:
.. hlist::
:columns: 3
* :c:func:`map_deinit`
.. c:function:: dump_mo_integrals:
File : :file:`mo_two_e_ints/map_integrals.irp.f`
.. code:: fortran
subroutine dump_mo_integrals(filename)
Save to disk the |MO| integrals
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_integrals_map`
* :c:data:`mpi_master`
Calls:
.. hlist::
:columns: 3
* :c:func:`ezfio_set_work_empty`
.. c:function:: four_idx_dgemm:
File : :file:`mo_two_e_ints/mo_bi_integrals.irp.f`
.. code:: fortran
subroutine four_idx_dgemm
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`ao_two_e_integrals_in_map`
* :c:data:`mo_coef`
* :c:data:`mo_integrals_map`
* :c:data:`mo_integrals_threshold`
* :c:data:`mo_num`
Called by:
.. hlist::
:columns: 3
* :c:data:`mo_two_e_integrals_in_map`
Calls:
.. hlist::
:columns: 3
* :c:func:`dgemm`
* :c:func:`get_ao_two_e_integrals`
* :c:func:`map_append`
* :c:func:`map_sort`
* :c:func:`map_unique`
* :c:func:`mo_two_e_integrals_index`
.. c:function:: four_idx_dgemm_erf:
File : :file:`mo_two_e_ints/mo_bi_integrals_erf.irp.f`
.. code:: fortran
subroutine four_idx_dgemm_erf
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`mo_coef`
* :c:data:`mo_integrals_erf_map`
* :c:data:`mo_integrals_threshold`
* :c:data:`mo_num`
Called by:
.. hlist::
:columns: 3
* :c:data:`mo_two_e_integrals_erf_in_map`
Calls:
.. hlist::
:columns: 3
* :c:func:`dgemm`
* :c:func:`get_ao_two_e_integrals_erf`
* :c:func:`map_append`
* :c:func:`map_sort`
* :c:func:`map_unique`
* :c:func:`mo_two_e_integrals_index`
.. c:function:: get_mo_erf_map_size:
File : :file:`mo_two_e_ints/map_integrals_erf.irp.f`
.. code:: fortran
integer*8 function get_mo_erf_map_size()
Returns the number of elements in the |MO| map
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_integrals_erf_map`
.. c:function:: get_mo_map_size:
File : :file:`mo_two_e_ints/map_integrals.irp.f`
.. code:: fortran
integer*8 function get_mo_map_size()
Return the number of elements in the MO map
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_integrals_map`
.. c:function:: get_mo_two_e_integral_erf:
File : :file:`mo_two_e_ints/map_integrals_erf.irp.f`
.. code:: fortran
double precision function get_mo_two_e_integral_erf(i,j,k,l,map)
Returns one integral $\langle ij|kl \rangle$ in the |MO| basis
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_integrals_erf_cache`
* :c:data:`mo_integrals_erf_cache_min`
* :c:data:`mo_two_e_integrals_erf_in_map`
Calls:
.. hlist::
:columns: 3
* :c:func:`map_get`
* :c:func:`two_e_integrals_index`
.. c:function:: get_mo_two_e_integrals:
File : :file:`mo_two_e_ints/map_integrals.irp.f`
.. code:: fortran
subroutine get_mo_two_e_integrals(j,k,l,sze,out_val,map)
Returns multiple integrals <ij|kl> in the MO basis, all
i for j,k,l fixed.
Needs:
.. hlist::
:columns: 3
* :c:data:`banned_excitation`
* :c:data:`cholesky_mo_num`
* :c:data:`cholesky_mo_transp`
* :c:data:`do_mo_cholesky`
* :c:data:`mo_integrals_cache`
* :c:data:`mo_integrals_cache_min`
* :c:data:`mo_num`
* :c:data:`mo_two_e_integrals_in_map`
Called by:
.. hlist::
:columns: 3
* :c:func:`get_d0`
* :c:func:`get_d1`
* :c:func:`get_mo_two_e_integrals_i1j1`
* :c:func:`get_mo_two_e_integrals_ij`
Calls:
.. hlist::
:columns: 3
* :c:func:`dgemv`
* :c:func:`get_mo_two_e_integrals_cache`
* :c:func:`map_get`
.. c:function:: get_mo_two_e_integrals_cache:
File : :file:`mo_two_e_ints/map_integrals.irp.f`
.. code:: fortran
subroutine get_mo_two_e_integrals_cache(j,k,l,sze,out_val)
Returns multiple integrals <ij|kl> in the MO basis, all
i for j,k,l fixed, all integrals from the cache
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_integrals_cache`
* :c:data:`mo_integrals_cache_min`
* :c:data:`mo_integrals_cache_shift`
Called by:
.. hlist::
:columns: 3
* :c:func:`get_mo_two_e_integrals`
* :c:func:`get_mo_two_e_integrals_i1j1`
* :c:func:`get_mo_two_e_integrals_ij`
.. c:function:: get_mo_two_e_integrals_coulomb_ii:
File : :file:`mo_two_e_ints/map_integrals.irp.f`
.. code:: fortran
subroutine get_mo_two_e_integrals_coulomb_ii(k,l,sze,out_val,map)
Returns multiple integrals <ki|li>
k(1)i(2) 1/r12 l(1)i(2) :: out_val(i1)
for k,l fixed.
Needs:
.. hlist::
:columns: 3
* :c:data:`cholesky_mo_num`
* :c:data:`cholesky_mo_transp`
* :c:data:`do_mo_cholesky`
* :c:data:`mo_integrals_cache_min`
* :c:data:`mo_num`
* :c:data:`mo_two_e_integrals_in_map`
Called by:
.. hlist::
:columns: 3
* :c:data:`fock_operator_closed_shell_ref_bitmask`
* :c:data:`fock_wee_closed_shell`
Calls:
.. hlist::
:columns: 3
* :c:func:`dgemv`
.. c:function:: get_mo_two_e_integrals_erf:
File : :file:`mo_two_e_ints/map_integrals_erf.irp.f`
.. code:: fortran
subroutine get_mo_two_e_integrals_erf(j,k,l,sze,out_val,map)
Returns multiple integrals $\langle ij|kl \rangle$ in the |MO| basis, all
i for j,k,l fixed.
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_two_e_integrals_erf_in_map`
Calls:
.. hlist::
:columns: 3
* :c:func:`map_get_many`
* :c:func:`two_e_integrals_index`
.. c:function:: get_mo_two_e_integrals_erf_coulomb_ii:
File : :file:`mo_two_e_ints/map_integrals_erf.irp.f`
.. code:: fortran
subroutine get_mo_two_e_integrals_erf_coulomb_ii(k,l,sze,out_val,map)
Returns multiple integrals $\langle ki|li \rangle$
k(1)i(2) 1/r12 l(1)i(2) :: out_val(i1)
for k,l fixed.
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_two_e_integrals_erf_in_map`
Calls:
.. hlist::
:columns: 3
* :c:func:`map_get_many`
* :c:func:`two_e_integrals_index`
.. c:function:: get_mo_two_e_integrals_erf_exch_ii:
File : :file:`mo_two_e_ints/map_integrals_erf.irp.f`
.. code:: fortran
subroutine get_mo_two_e_integrals_erf_exch_ii(k,l,sze,out_val,map)
Returns multiple integrals $\langle ki|il \rangle$
$\int k(1)i(2) \frac{1}{r_{12}} i(1)l(2)$ :: out_val(i1)
for k,l fixed.
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_two_e_integrals_erf_in_map`
Calls:
.. hlist::
:columns: 3
* :c:func:`map_get_many`
* :c:func:`two_e_integrals_index`
.. c:function:: get_mo_two_e_integrals_erf_i1j1:
File : :file:`mo_two_e_ints/map_integrals_erf.irp.f`
.. code:: fortran
subroutine get_mo_two_e_integrals_erf_i1j1(k,l,sze,out_array,map)
Returns multiple integrals $\langle ik|jl \rangle$ in the |MO| basis, all
$\int i(1)j(1) \frac{\erf(\mu * r_{12})}{r_{12}} k(2)l(2)$
i, j for k,l fixed.
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_integrals_erf_map`
* :c:data:`mo_two_e_integrals_erf_in_map`
Calls:
.. hlist::
:columns: 3
* :c:func:`i2sort`
* :c:func:`i8sort`
* :c:func:`isort`
* :c:func:`map_get_many`
* :c:func:`two_e_integrals_index`
.. c:function:: get_mo_two_e_integrals_erf_ij:
File : :file:`mo_two_e_ints/map_integrals_erf.irp.f`
.. code:: fortran
subroutine get_mo_two_e_integrals_erf_ij(k,l,sze,out_array,map)
Returns multiple integrals $\langle ij|kl \rangle$ in the |MO| basis, all
$\int i(1)j(2) \frac{1}{r_{12}} k(1)l(2)$
i, j for k,l fixed.
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_integrals_erf_map`
* :c:data:`mo_two_e_integrals_erf_in_map`
Calls:
.. hlist::
:columns: 3
* :c:func:`i2sort`
* :c:func:`i8sort`
* :c:func:`isort`
* :c:func:`map_get_many`
* :c:func:`two_e_integrals_index`
.. c:function:: get_mo_two_e_integrals_exch_ii:
File : :file:`mo_two_e_ints/map_integrals.irp.f`
.. code:: fortran
subroutine get_mo_two_e_integrals_exch_ii(k,l,sze,out_val,map)
Returns multiple integrals <ki|il>
k(1)i(2) 1/r12 i(1)l(2) :: out_val(i1)
for k,l fixed.
Needs:
.. hlist::
:columns: 3
* :c:data:`cholesky_mo_num`
* :c:data:`cholesky_mo_transp`
* :c:data:`do_mo_cholesky`
* :c:data:`mo_integrals_cache_min`
* :c:data:`mo_num`
* :c:data:`mo_two_e_integrals_in_map`
Called by:
.. hlist::
:columns: 3
* :c:data:`fock_operator_closed_shell_ref_bitmask`
* :c:data:`fock_wee_closed_shell`
.. c:function:: get_mo_two_e_integrals_i1j1:
File : :file:`mo_two_e_ints/map_integrals.irp.f`
.. code:: fortran
subroutine get_mo_two_e_integrals_i1j1(k,l,sze,out_array,map)
Returns multiple integrals <ik|jl> in the MO basis, all
i(1)j(1) 1/r12 k(2)l(2)
i, j for k,l fixed.
Needs:
.. hlist::
:columns: 3
* :c:data:`cholesky_mo_num`
* :c:data:`cholesky_mo_transp`
* :c:data:`do_mo_cholesky`
* :c:data:`mo_integrals_cache_min`
* :c:data:`mo_num`
* :c:data:`mo_two_e_integrals_in_map`
Called by:
.. hlist::
:columns: 3
* :c:data:`bielec_pqxx_array`
Calls:
.. hlist::
:columns: 3
* :c:func:`dgemv`
* :c:func:`get_mo_two_e_integrals`
* :c:func:`get_mo_two_e_integrals_cache`
.. c:function:: get_mo_two_e_integrals_ij:
File : :file:`mo_two_e_ints/map_integrals.irp.f`
.. code:: fortran
subroutine get_mo_two_e_integrals_ij(k,l,sze,out_array,map)
Returns multiple integrals <ij|kl> in the MO basis, all
i(1)j(2) 1/r12 k(1)l(2)
i, j for k,l fixed.
Needs:
.. hlist::
:columns: 3
* :c:data:`cholesky_mo_num`
* :c:data:`cholesky_mo_transp`
* :c:data:`do_mo_cholesky`
* :c:data:`mo_integrals_cache_min`
* :c:data:`mo_num`
Called by:
.. hlist::
:columns: 3
* :c:data:`bielec_pxxq_array`
Calls:
.. hlist::
:columns: 3
* :c:func:`dgemm`
* :c:func:`get_mo_two_e_integrals`
* :c:func:`get_mo_two_e_integrals_cache`
.. c:function:: get_two_e_integral:
File : :file:`mo_two_e_ints/map_integrals.irp.f`
.. code:: fortran
double precision function get_two_e_integral(i,j,k,l,map)
Returns one integral <ij|kl> in the MO basis
Needs:
.. hlist::
:columns: 3
* :c:data:`banned_excitation`
* :c:data:`cholesky_mo_num`
* :c:data:`cholesky_mo_transp`
* :c:data:`do_mo_cholesky`
* :c:data:`mo_integrals_cache`
* :c:data:`mo_integrals_cache_min`
* :c:data:`mo_two_e_integrals_in_map`
Calls:
.. hlist::
:columns: 3
* :c:func:`map_get`
* :c:func:`two_e_integrals_index`
.. c:function:: get_two_e_integral_cache:
File : :file:`mo_two_e_ints/map_integrals.irp.f`
.. code:: fortran
double precision function get_two_e_integral_cache(i,j,k,l)
Returns one integral <ij|kl> in the MO basis taken from the cache
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_integrals_cache`
* :c:data:`mo_integrals_cache_min`
* :c:data:`mo_integrals_cache_shift`
.. c:function:: load_mo_integrals:
File : :file:`mo_two_e_ints/map_integrals.irp.f`
.. code:: fortran
integer function load_mo_integrals(filename)
Read from disk the |MO| integrals
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_integrals_map`
Calls:
.. hlist::
:columns: 3
* :c:func:`cache_map_reallocate`
* :c:func:`lock_io`
* :c:func:`map_deinit`
* :c:func:`map_sort`
* :c:func:`unlock_io`
.. c:function:: load_mo_integrals_erf:
File : :file:`mo_two_e_ints/map_integrals_erf.irp.f`
.. code:: fortran
integer function load_mo_integrals_erf(filename)
Read from disk the |MO| erf integrals
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_integrals_erf_map`
Calls:
.. hlist::
:columns: 3
* :c:func:`cache_map_reallocate`
* :c:func:`map_deinit`
* :c:func:`map_sort`
.. c:function:: mo_two_e_integral:
File : :file:`mo_two_e_ints/map_integrals.irp.f`
.. code:: fortran
double precision function mo_two_e_integral(i,j,k,l)
Returns one integral <ij|kl> in the MO basis
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_integrals_cache`
* :c:data:`mo_integrals_map`
* :c:data:`mo_two_e_integrals_in_map`
.. c:function:: mo_two_e_integral_erf:
File : :file:`mo_two_e_ints/map_integrals_erf.irp.f`
.. code:: fortran
double precision function mo_two_e_integral_erf(i,j,k,l)
Returns one integral $\langle ij|kl \rangle$ in the |MO| basis
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_integrals_erf_cache`
* :c:data:`mo_integrals_erf_map`
* :c:data:`mo_two_e_integrals_erf_in_map`
.. c:function:: mo_two_e_integrals_erf_index:
File : :file:`mo_two_e_ints/mo_bi_integrals_erf.irp.f`
.. code:: fortran
subroutine mo_two_e_integrals_erf_index(i,j,k,l,i1)
Computes an unique index for i,j,k,l integrals
.. c:function:: mo_two_e_integrals_index:
File : :file:`mo_two_e_ints/mo_bi_integrals.irp.f`
.. code:: fortran
subroutine mo_two_e_integrals_index(i,j,k,l,i1)
Computes an unique index for i,j,k,l integrals
Called by:
.. hlist::
:columns: 3
* :c:func:`add_integrals_to_map`
* :c:func:`add_integrals_to_map_cholesky`
* :c:func:`add_integrals_to_map_erf`
* :c:func:`four_idx_dgemm`
* :c:func:`four_idx_dgemm_erf`
.. c:function:: provide_all_mo_integrals_erf:
File : :file:`mo_two_e_ints/mo_bi_integrals_erf.irp.f`
.. code:: fortran
subroutine provide_all_mo_integrals_erf
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_integrals_erf_map`
* :c:data:`mo_two_e_int_erf_jj`
* :c:data:`mo_two_e_int_erf_jj`
* :c:data:`mo_two_e_int_erf_jj`
* :c:data:`mo_two_e_integrals_erf_in_map`
.. c:function:: save_erf_two_e_integrals_mo:
File : :file:`mo_two_e_ints/routines_save_integrals_erf.irp.f`
.. code:: fortran
subroutine save_erf_two_e_integrals_mo
Needs:
.. hlist::
:columns: 3
* :c:data:`ezfio_filename`
* :c:data:`mo_integrals_erf_map`
* :c:data:`mo_two_e_integrals_erf_in_map`
Calls:
.. hlist::
:columns: 3
* :c:func:`ezfio_set_mo_two_e_ints_io_mo_two_e_integrals_erf`
* :c:func:`ezfio_set_work_empty`
* :c:func:`map_save_to_disk`
.. c:function:: save_erf_two_e_ints_mo_into_ints_mo:
File : :file:`mo_two_e_ints/routines_save_integrals_erf.irp.f`
.. code:: fortran
subroutine save_erf_two_e_ints_mo_into_ints_mo
Needs:
.. hlist::
:columns: 3
* :c:data:`ezfio_filename`
* :c:data:`mo_integrals_erf_map`
* :c:data:`mo_two_e_integrals_erf_in_map`
Calls:
.. hlist::
:columns: 3
* :c:func:`ezfio_set_mo_two_e_ints_io_mo_two_e_integrals`
* :c:func:`ezfio_set_work_empty`
* :c:func:`map_save_to_disk`