mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-09 07:33:49 +01:00
8b22e38c9c
* fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison * Add print_ci_vector in tools (#11) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Merge develop-toto and manus (#12) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Frozen core for heavy atoms * Improved molden module * In sync with manus * Fixed some of the documentation errors * Develop toto (#13) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Frozen core for heavy atoms * Improved molden module * In sync with manus * Fixed some of the documentation errors * Develop manus (#14) * modified printing for rpt2 * Comment * Fixed plugins * Scripting for functionals * Documentation * Develop (#10) * fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison * some modifs * modified gfortran_debug.cfg * fixed automatization of functionals * modified e_xc_general.irp.f * minor modifs in ref_bitmask.irp.f * modifying functionals * rs_ks_scf and ks_scf compiles with the automatic handling of functionals * removed prints * fixed configure * fixed the new functionals * Merge toto * modified automatic functionals * Changed python into python2 * from_xyz suppressed * Cleaning repo * Update README.md * Update README.md * Contributors * Update GITHUB.md * bibtex
1313 lines
28 KiB
ReStructuredText
1313 lines
28 KiB
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_two_e_integrals
|
|
|
|
Read/Write |MO| integrals from/to disk [ Write | Read | None ]
|
|
|
|
Default: None
|
|
|
|
.. option:: mo_integrals_threshold
|
|
|
|
If | <ij|kl> | < `mo_integrals_threshold` then <ij|kl> is zero
|
|
|
|
Default: 1.e-15
|
|
|
|
.. option:: no_vvvv_integrals
|
|
|
|
If `True`, computes all integrals except for the integrals having 4 virtual indices
|
|
|
|
Default: False
|
|
|
|
.. option:: no_ivvv_integrals
|
|
|
|
Can be switched on only if `no_vvvv_integrals` is `True`, then does not compute the integrals with 3 virtual indices and 1 belonging to the core inactive active orbitals
|
|
|
|
Default: False
|
|
|
|
.. option:: no_vvv_integrals
|
|
|
|
Can be switched on only if `no_vvvv_integrals` is `True`, then does not compute the integrals with 3 virtual orbitals
|
|
|
|
Default: False
|
|
|
|
|
|
Providers
|
|
---------
|
|
|
|
.. 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(i,j) = <ij|ij> = (ii|jj)
|
|
|
|
big_array_exchange_integrals(i,j) = <ij|ji> = (ij|ij)
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :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_matrix_all_dets`
|
|
* :c:data:`h_matrix_cas`
|
|
|
|
|
|
.. 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(i,j) = <ij|ij> = (ii|jj)
|
|
|
|
big_array_exchange_integrals(i,j) = <ij|ji> = (ij|ij)
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :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_matrix_all_dets`
|
|
* :c:data:`h_matrix_cas`
|
|
|
|
|
|
.. 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_inact`
|
|
* :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_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:`list_inact`
|
|
* :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_core_orb`
|
|
|
|
|
|
|
|
.. 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`
|
|
* :c:func:`add_integrals_to_map_no_exit_34`
|
|
* :c:func:`add_integrals_to_map_three_indices`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`map_update`
|
|
|
|
|
|
.. c:var:: mo_integrals_cache
|
|
|
|
|
|
File : :file:`mo_two_e_ints/map_integrals.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: mo_integrals_cache (0_8:128_8*128_8*128_8*128_8)
|
|
|
|
|
|
Cache of MO integrals for fast access
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`mo_integrals_cache_min`
|
|
* :c:data:`mo_integrals_map`
|
|
* :c:data:`mo_two_e_integrals_in_map`
|
|
|
|
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:: mo_integrals_cache_max
|
|
|
|
|
|
File : :file:`mo_two_e_ints/map_integrals.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer*4 :: mo_integrals_cache_min
|
|
integer*4 :: mo_integrals_cache_max
|
|
integer*8 :: mo_integrals_cache_min_8
|
|
integer*8 :: mo_integrals_cache_max_8
|
|
|
|
|
|
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:`big_array_coulomb_integrals`
|
|
* :c:data:`core_fock_operator`
|
|
* :c:data:`mo_integrals_cache`
|
|
* :c:data:`mo_two_e_integrals_jj`
|
|
|
|
|
|
.. c:var:: mo_integrals_cache_max_8
|
|
|
|
|
|
File : :file:`mo_two_e_ints/map_integrals.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer*4 :: mo_integrals_cache_min
|
|
integer*4 :: mo_integrals_cache_max
|
|
integer*8 :: mo_integrals_cache_min_8
|
|
integer*8 :: mo_integrals_cache_max_8
|
|
|
|
|
|
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:`big_array_coulomb_integrals`
|
|
* :c:data:`core_fock_operator`
|
|
* :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*4 :: mo_integrals_cache_min
|
|
integer*4 :: mo_integrals_cache_max
|
|
integer*8 :: mo_integrals_cache_min_8
|
|
integer*8 :: mo_integrals_cache_max_8
|
|
|
|
|
|
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:`big_array_coulomb_integrals`
|
|
* :c:data:`core_fock_operator`
|
|
* :c:data:`mo_integrals_cache`
|
|
* :c:data:`mo_two_e_integrals_jj`
|
|
|
|
|
|
.. c:var:: mo_integrals_cache_min_8
|
|
|
|
|
|
File : :file:`mo_two_e_ints/map_integrals.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
integer*4 :: mo_integrals_cache_min
|
|
integer*4 :: mo_integrals_cache_max
|
|
integer*8 :: mo_integrals_cache_min_8
|
|
integer*8 :: mo_integrals_cache_max_8
|
|
|
|
|
|
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:`big_array_coulomb_integrals`
|
|
* :c:data:`core_fock_operator`
|
|
* :c:data:`mo_integrals_cache`
|
|
* :c:data:`mo_two_e_integrals_jj`
|
|
|
|
|
|
.. 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:`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:`mo_integrals_cache`
|
|
* :c:data:`mo_two_e_integrals_in_map`
|
|
* :c:data:`mo_two_e_integrals_jj`
|
|
|
|
|
|
.. c:var:: mo_two_e_integral_jj_from_ao
|
|
|
|
|
|
File : :file:`mo_two_e_ints/mo_bi_integrals.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: mo_two_e_integral_jj_from_ao (mo_num,mo_num)
|
|
double precision, allocatable :: mo_two_e_integrals_jj_exchange_from_ao (mo_num,mo_num)
|
|
double precision, allocatable :: mo_two_e_integrals_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_map`
|
|
* :c:data:`ao_integrals_threshold`
|
|
* :c:data:`ao_num`
|
|
* :c:data:`ao_overlap_abs`
|
|
* :c:data:`ao_two_e_integral_schwartz`
|
|
* :c:data:`ao_two_e_integrals_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_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:`core_inact_act_bitmask_4`
|
|
* :c:data:`ezfio_filename`
|
|
* :c:data:`full_ijkl_bitmask_4`
|
|
* :c:data:`list_inact`
|
|
* :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:`no_ivvv_integrals`
|
|
* :c:data:`no_vvv_integrals`
|
|
* :c:data:`no_vvvv_integrals`
|
|
* :c:data:`read_mo_two_e_integrals`
|
|
|
|
Needed by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :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:`mo_integrals_cache`
|
|
* :c:data:`mo_two_e_integrals_jj`
|
|
|
|
|
|
.. 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:`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:`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_from_ao
|
|
|
|
|
|
File : :file:`mo_two_e_ints/mo_bi_integrals.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: mo_two_e_integral_jj_from_ao (mo_num,mo_num)
|
|
double precision, allocatable :: mo_two_e_integrals_jj_exchange_from_ao (mo_num,mo_num)
|
|
double precision, allocatable :: mo_two_e_integrals_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_map`
|
|
* :c:data:`ao_integrals_threshold`
|
|
* :c:data:`ao_num`
|
|
* :c:data:`ao_overlap_abs`
|
|
* :c:data:`ao_two_e_integral_schwartz`
|
|
* :c:data:`ao_two_e_integrals_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_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:`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_from_ao
|
|
|
|
|
|
File : :file:`mo_two_e_ints/mo_bi_integrals.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: mo_two_e_integral_jj_from_ao (mo_num,mo_num)
|
|
double precision, allocatable :: mo_two_e_integrals_jj_exchange_from_ao (mo_num,mo_num)
|
|
double precision, allocatable :: mo_two_e_integrals_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_map`
|
|
* :c:data:`ao_integrals_threshold`
|
|
* :c:data:`ao_num`
|
|
* :c:data:`ao_overlap_abs`
|
|
* :c:data:`ao_two_e_integral_schwartz`
|
|
* :c:data:`ao_two_e_integrals_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_vv_anti_from_ao
|
|
|
|
|
|
File : :file:`mo_two_e_ints/mo_bi_integrals.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: mo_two_e_integrals_vv_from_ao (mo_num,mo_num)
|
|
double precision, allocatable :: mo_two_e_integrals_vv_exchange_from_ao (mo_num,mo_num)
|
|
double precision, allocatable :: mo_two_e_integrals_vv_anti_from_ao (mo_num,mo_num)
|
|
|
|
|
|
mo_two_e_integrals_vv_from_ao(i,j) = J_ij
|
|
mo_two_e_integrals_vv_exchange_from_ao(i,j) = J_ij
|
|
mo_two_e_integrals_vv_anti_from_ao(i,j) = J_ij - K_ij
|
|
but only for the virtual orbitals
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_integrals_map`
|
|
* :c:data:`ao_integrals_threshold`
|
|
* :c:data:`ao_num`
|
|
* :c:data:`ao_overlap_abs`
|
|
* :c:data:`ao_two_e_integral_schwartz`
|
|
* :c:data:`ao_two_e_integrals_in_map`
|
|
* :c:data:`do_direct_integrals`
|
|
* :c:data:`list_inact`
|
|
* :c:data:`mo_coef`
|
|
* :c:data:`mo_coef_transp`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`n_core_orb`
|
|
|
|
|
|
|
|
.. c:var:: mo_two_e_integrals_vv_exchange_from_ao
|
|
|
|
|
|
File : :file:`mo_two_e_ints/mo_bi_integrals.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: mo_two_e_integrals_vv_from_ao (mo_num,mo_num)
|
|
double precision, allocatable :: mo_two_e_integrals_vv_exchange_from_ao (mo_num,mo_num)
|
|
double precision, allocatable :: mo_two_e_integrals_vv_anti_from_ao (mo_num,mo_num)
|
|
|
|
|
|
mo_two_e_integrals_vv_from_ao(i,j) = J_ij
|
|
mo_two_e_integrals_vv_exchange_from_ao(i,j) = J_ij
|
|
mo_two_e_integrals_vv_anti_from_ao(i,j) = J_ij - K_ij
|
|
but only for the virtual orbitals
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_integrals_map`
|
|
* :c:data:`ao_integrals_threshold`
|
|
* :c:data:`ao_num`
|
|
* :c:data:`ao_overlap_abs`
|
|
* :c:data:`ao_two_e_integral_schwartz`
|
|
* :c:data:`ao_two_e_integrals_in_map`
|
|
* :c:data:`do_direct_integrals`
|
|
* :c:data:`list_inact`
|
|
* :c:data:`mo_coef`
|
|
* :c:data:`mo_coef_transp`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`n_core_orb`
|
|
|
|
|
|
|
|
.. c:var:: mo_two_e_integrals_vv_from_ao
|
|
|
|
|
|
File : :file:`mo_two_e_ints/mo_bi_integrals.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
double precision, allocatable :: mo_two_e_integrals_vv_from_ao (mo_num,mo_num)
|
|
double precision, allocatable :: mo_two_e_integrals_vv_exchange_from_ao (mo_num,mo_num)
|
|
double precision, allocatable :: mo_two_e_integrals_vv_anti_from_ao (mo_num,mo_num)
|
|
|
|
|
|
mo_two_e_integrals_vv_from_ao(i,j) = J_ij
|
|
mo_two_e_integrals_vv_exchange_from_ao(i,j) = J_ij
|
|
mo_two_e_integrals_vv_anti_from_ao(i,j) = J_ij - K_ij
|
|
but only for the virtual orbitals
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_integrals_map`
|
|
* :c:data:`ao_integrals_threshold`
|
|
* :c:data:`ao_num`
|
|
* :c:data:`ao_overlap_abs`
|
|
* :c:data:`ao_two_e_integral_schwartz`
|
|
* :c:data:`ao_two_e_integrals_in_map`
|
|
* :c:data:`do_direct_integrals`
|
|
* :c:data:`list_inact`
|
|
* :c:data:`mo_coef`
|
|
* :c:data:`mo_coef_transp`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`n_core_orb`
|
|
|
|
|
|
|
|
|
|
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 tha MO map according to some bitmask
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`mo_coef`
|
|
* :c:data:`mo_integrals_threshold`
|
|
* :c:data:`mo_coef_transp`
|
|
* :c:data:`ao_num`
|
|
* :c:data:`mo_integrals_map`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`ao_two_e_integrals_in_map`
|
|
* :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:`bitstring_to_str`
|
|
* :c:func:`cpu_time`
|
|
* :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_no_exit_34:
|
|
|
|
|
|
File : :file:`mo_two_e_ints/mo_bi_integrals.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine add_integrals_to_map_no_exit_34(mask_ijkl)
|
|
|
|
|
|
Adds integrals to tha MO map according to some bitmask
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`mo_coef`
|
|
* :c:data:`mo_integrals_threshold`
|
|
* :c:data:`mo_coef_transp`
|
|
* :c:data:`ao_num`
|
|
* :c:data:`mo_integrals_map`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`ao_two_e_integrals_in_map`
|
|
* :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:`cpu_time`
|
|
* :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_three_indices:
|
|
|
|
|
|
File : :file:`mo_two_e_ints/mo_bi_integrals.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine add_integrals_to_map_three_indices(mask_ijk)
|
|
|
|
|
|
Adds integrals to tha MO map according to some bitmask
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`mo_coef`
|
|
* :c:data:`mo_integrals_threshold`
|
|
* :c:data:`mo_coef_transp`
|
|
* :c:data:`ao_num`
|
|
* :c:data:`mo_integrals_map`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`ao_two_e_integrals_in_map`
|
|
* :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:`bitstring_to_str`
|
|
* :c:func:`cpu_time`
|
|
* :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:: 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`
|
|
|
|
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:: 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_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:`mo_two_e_integrals_in_map`
|
|
* :c:data:`mo_integrals_cache`
|
|
* :c:data:`mo_integrals_cache_min`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`get_d0`
|
|
* :c:func:`get_d1`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`map_get`
|
|
|
|
|
|
.. 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:`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:`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:`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:`map_get_many`
|
|
* :c:func:`two_e_integrals_index`
|
|
|
|
|
|
.. 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:`mo_two_e_integrals_in_map`
|
|
* :c:data:`mo_integrals_map`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`i2radix_sort`
|
|
* :c:func:`i8radix_sort`
|
|
* :c:func:`iradix_sort`
|
|
* :c:func:`map_get_many`
|
|
* :c:func:`two_e_integrals_index`
|
|
|
|
|
|
.. 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:`mo_two_e_integrals_in_map`
|
|
* :c:data:`mo_integrals_map`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`i2radix_sort`
|
|
* :c:func:`i8radix_sort`
|
|
* :c:func:`iradix_sort`
|
|
* :c:func:`map_get_many`
|
|
* :c:func:`two_e_integrals_index`
|
|
|
|
|
|
.. 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:`mo_two_e_integrals_in_map`
|
|
* :c:data:`mo_integrals_cache`
|
|
* :c:data:`mo_integrals_cache_min`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`map_get`
|
|
* :c:func:`two_e_integrals_index`
|
|
|
|
|
|
.. 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:`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_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_erf`
|
|
* :c:func:`add_integrals_to_map_no_exit_34`
|
|
* :c:func:`add_integrals_to_map_three_indices`
|
|
|