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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
1001 lines
20 KiB
ReStructuredText
1001 lines
20 KiB
ReStructuredText
.. _module_mo_two_e_erf_ints:
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.. program:: mo_two_e_erf_ints
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.. default-role:: option
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======================
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mo_two_e_erf_ints
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======================
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Here, all two-electron integrals (:math:`erf({\mu}_{erf} * r_{12})/r_{12}`) are computed.
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As they have 4 indices and many are zero, they are stored in a map, as defined
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in :file:`Utils/map_module.f90`.
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The range separation parameter :math:`{\mu}_{erf}` is the variable :option:`ao_two_e_erf_ints mu_erf`.
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To fetch an |MO| integral, use
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`get_mo_two_e_integral_erf(i,j,k,l,mo_integrals_map_erf)`
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The conventions are:
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* For |MO| integrals : <ij|kl> = <12|12>
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Be aware that it might not be the same conventions for |MO| and |AO| integrals.
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EZFIO parameters
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----------------
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.. option:: io_mo_two_e_integrals_erf
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Read/Write MO integrals with the long range interaction from/to disk [ Write | Read | None ]
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Default: None
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Providers
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---------
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.. c:var:: core_energy_erf
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File : :file:`mo_two_e_erf_ints/core_quantities_erf.irp.f`
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.. code:: fortran
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double precision :: core_energy_erf
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energy from the core : contains all core-core contributionswith the erf interaction
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`list_inact`
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* :c:data:`mo_one_e_integrals`
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* :c:data:`mo_two_e_int_erf_jj`
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* :c:data:`n_core_orb`
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* :c:data:`nuclear_repulsion`
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.. c:var:: core_fock_operator_erf
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File : :file:`mo_two_e_erf_ints/core_quantities_erf.irp.f`
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.. code:: fortran
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double precision, allocatable :: core_fock_operator_erf (mo_num,mo_num)
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this is the contribution to the Fock operator from the core electrons with the erf interaction
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`list_inact`
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* :c:data:`mo_integrals_erf_cache`
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* :c:data:`mo_integrals_erf_cache_min`
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* :c:data:`mo_integrals_erf_map`
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* :c:data:`mo_num`
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* :c:data:`mo_two_e_integrals_erf_in_map`
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* :c:data:`n_core_orb`
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.. c:function:: insert_into_mo_integrals_erf_map:
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File : :file:`mo_two_e_erf_ints/map_integrals_erf.irp.f`
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.. code:: fortran
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subroutine insert_into_mo_integrals_erf_map(n_integrals, &
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buffer_i, buffer_values, thr)
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Create new entry into |MO| map, or accumulate in an existing entry
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`mo_integrals_erf_map`
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Called by:
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.. hlist::
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:columns: 3
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* :c:func:`add_integrals_to_map_erf`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`map_update`
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.. c:var:: int_erf_3_index
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File : :file:`mo_two_e_erf_ints/ints_erf_3_index.irp.f`
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.. code:: fortran
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double precision, allocatable :: int_erf_3_index (mo_num,mo_num,mo_num)
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double precision, allocatable :: int_erf_3_index_exc (mo_num,mo_num,mo_num)
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int_erf_3_index(i,j) = <ij|ij> = (ii|jj) with the erf interaction
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int_erf_3_index_exc(i,j) = <ij|ji> = (ij|ij) with the erf interaction
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`mo_integrals_erf_cache`
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* :c:data:`mo_integrals_erf_cache_min`
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* :c:data:`mo_integrals_erf_map`
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* :c:data:`mo_num`
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* :c:data:`mo_two_e_integrals_erf_in_map`
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.. c:var:: int_erf_3_index_exc
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File : :file:`mo_two_e_erf_ints/ints_erf_3_index.irp.f`
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.. code:: fortran
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double precision, allocatable :: int_erf_3_index (mo_num,mo_num,mo_num)
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double precision, allocatable :: int_erf_3_index_exc (mo_num,mo_num,mo_num)
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int_erf_3_index(i,j) = <ij|ij> = (ii|jj) with the erf interaction
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int_erf_3_index_exc(i,j) = <ij|ji> = (ij|ij) with the erf interaction
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`mo_integrals_erf_cache`
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* :c:data:`mo_integrals_erf_cache_min`
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* :c:data:`mo_integrals_erf_map`
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* :c:data:`mo_num`
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* :c:data:`mo_two_e_integrals_erf_in_map`
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.. c:var:: mo_integrals_erf_cache
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File : :file:`mo_two_e_erf_ints/map_integrals_erf.irp.f`
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.. code:: fortran
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double precision, allocatable :: mo_integrals_erf_cache (0:64*64*64*64)
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Cache of |MO| integrals for fast access
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`mo_integrals_erf_cache_min`
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* :c:data:`mo_integrals_erf_map`
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* :c:data:`mo_two_e_integrals_erf_in_map`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`core_fock_operator_erf`
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* :c:data:`int_erf_3_index`
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* :c:data:`mo_two_e_int_erf_jj`
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.. c:var:: mo_integrals_erf_cache_max
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File : :file:`mo_two_e_erf_ints/map_integrals_erf.irp.f`
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.. code:: fortran
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integer :: mo_integrals_erf_cache_min
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integer :: mo_integrals_erf_cache_max
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Min and max values of the MOs for which the integrals are in the cache
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`elec_alpha_num`
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* :c:data:`mo_num`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`core_fock_operator_erf`
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* :c:data:`int_erf_3_index`
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* :c:data:`mo_integrals_erf_cache`
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* :c:data:`mo_two_e_int_erf_jj`
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.. c:var:: mo_integrals_erf_cache_min
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File : :file:`mo_two_e_erf_ints/map_integrals_erf.irp.f`
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.. code:: fortran
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integer :: mo_integrals_erf_cache_min
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integer :: mo_integrals_erf_cache_max
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Min and max values of the MOs for which the integrals are in the cache
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`elec_alpha_num`
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* :c:data:`mo_num`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`core_fock_operator_erf`
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* :c:data:`int_erf_3_index`
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* :c:data:`mo_integrals_erf_cache`
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* :c:data:`mo_two_e_int_erf_jj`
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.. c:var:: mo_integrals_erf_map
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File : :file:`mo_two_e_erf_ints/map_integrals_erf.irp.f`
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.. code:: fortran
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type(map_type) :: mo_integrals_erf_map
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|MO| integrals
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`mo_num`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`core_fock_operator_erf`
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* :c:data:`int_erf_3_index`
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* :c:data:`mo_integrals_erf_cache`
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* :c:data:`mo_two_e_int_erf_jj`
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* :c:data:`mo_two_e_integrals_erf_in_map`
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.. c:var:: mo_two_e_int_erf_jj
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File : :file:`mo_two_e_erf_ints/mo_bi_integrals_erf.irp.f`
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.. code:: fortran
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double precision, allocatable :: mo_two_e_int_erf_jj (mo_num,mo_num)
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double precision, allocatable :: mo_two_e_int_erf_jj_exchange (mo_num,mo_num)
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double precision, allocatable :: mo_two_e_int_erf_jj_anti (mo_num,mo_num)
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mo_two_e_integrals_jj(i,j) = J_ij
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mo_two_e_integrals_jj_exchange(i,j) = K_ij
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mo_two_e_integrals_jj_anti(i,j) = J_ij - K_ij
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`mo_integrals_erf_cache`
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* :c:data:`mo_integrals_erf_cache_min`
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* :c:data:`mo_integrals_erf_map`
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* :c:data:`mo_num`
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* :c:data:`mo_two_e_integrals_erf_in_map`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`core_energy_erf`
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.. c:var:: mo_two_e_int_erf_jj_anti
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File : :file:`mo_two_e_erf_ints/mo_bi_integrals_erf.irp.f`
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.. code:: fortran
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double precision, allocatable :: mo_two_e_int_erf_jj (mo_num,mo_num)
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double precision, allocatable :: mo_two_e_int_erf_jj_exchange (mo_num,mo_num)
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double precision, allocatable :: mo_two_e_int_erf_jj_anti (mo_num,mo_num)
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mo_two_e_integrals_jj(i,j) = J_ij
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mo_two_e_integrals_jj_exchange(i,j) = K_ij
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mo_two_e_integrals_jj_anti(i,j) = J_ij - K_ij
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`mo_integrals_erf_cache`
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* :c:data:`mo_integrals_erf_cache_min`
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* :c:data:`mo_integrals_erf_map`
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* :c:data:`mo_num`
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* :c:data:`mo_two_e_integrals_erf_in_map`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`core_energy_erf`
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.. c:var:: mo_two_e_int_erf_jj_anti_from_ao
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File : :file:`mo_two_e_erf_ints/mo_bi_integrals_erf.irp.f`
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.. code:: fortran
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double precision, allocatable :: mo_two_e_int_erf_jj_from_ao (mo_num,mo_num)
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double precision, allocatable :: mo_two_e_int_erf_jj_exchange_from_ao (mo_num,mo_num)
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double precision, allocatable :: mo_two_e_int_erf_jj_anti_from_ao (mo_num,mo_num)
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mo_two_e_integral_jj_from_ao(i,j) = J_ij
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mo_two_e_integrals_jj_exchange_from_ao(i,j) = J_ij
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mo_two_e_integrals_jj_anti_from_ao(i,j) = J_ij - K_ij
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_integrals_erf_map`
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* :c:data:`ao_integrals_threshold`
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* :c:data:`ao_num`
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* :c:data:`ao_overlap_abs`
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* :c:data:`ao_two_e_integral_erf_schwartz`
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* :c:data:`ao_two_e_integrals_erf_in_map`
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* :c:data:`do_direct_integrals`
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* :c:data:`mo_coef`
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* :c:data:`mo_coef_transp`
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* :c:data:`mo_num`
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.. c:var:: mo_two_e_int_erf_jj_exchange
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File : :file:`mo_two_e_erf_ints/mo_bi_integrals_erf.irp.f`
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.. code:: fortran
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double precision, allocatable :: mo_two_e_int_erf_jj (mo_num,mo_num)
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double precision, allocatable :: mo_two_e_int_erf_jj_exchange (mo_num,mo_num)
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double precision, allocatable :: mo_two_e_int_erf_jj_anti (mo_num,mo_num)
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mo_two_e_integrals_jj(i,j) = J_ij
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mo_two_e_integrals_jj_exchange(i,j) = K_ij
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mo_two_e_integrals_jj_anti(i,j) = J_ij - K_ij
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`mo_integrals_erf_cache`
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* :c:data:`mo_integrals_erf_cache_min`
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* :c:data:`mo_integrals_erf_map`
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* :c:data:`mo_num`
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* :c:data:`mo_two_e_integrals_erf_in_map`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`core_energy_erf`
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.. c:var:: mo_two_e_int_erf_jj_exchange_from_ao
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File : :file:`mo_two_e_erf_ints/mo_bi_integrals_erf.irp.f`
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.. code:: fortran
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double precision, allocatable :: mo_two_e_int_erf_jj_from_ao (mo_num,mo_num)
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double precision, allocatable :: mo_two_e_int_erf_jj_exchange_from_ao (mo_num,mo_num)
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double precision, allocatable :: mo_two_e_int_erf_jj_anti_from_ao (mo_num,mo_num)
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mo_two_e_integral_jj_from_ao(i,j) = J_ij
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mo_two_e_integrals_jj_exchange_from_ao(i,j) = J_ij
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mo_two_e_integrals_jj_anti_from_ao(i,j) = J_ij - K_ij
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_integrals_erf_map`
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* :c:data:`ao_integrals_threshold`
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* :c:data:`ao_num`
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* :c:data:`ao_overlap_abs`
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* :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
|
|
|
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|
|
File : :file:`mo_two_e_erf_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)
|
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|
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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
|
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|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_integrals_erf_map`
|
|
* :c:data:`ao_integrals_threshold`
|
|
* :c:data:`ao_num`
|
|
* :c:data:`ao_overlap_abs`
|
|
* :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
|
|
|
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|
|
File : :file:`mo_two_e_erf_ints/mo_bi_integrals_erf.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
logical :: mo_two_e_integrals_erf_in_map
|
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|
|
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_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`
|
|
* :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`
|
|
|
|
|
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|
|
Subroutines / functions
|
|
-----------------------
|
|
|
|
.. c:function:: add_integrals_to_map_erf:
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|
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|
|
File : :file:`mo_two_e_erf_ints/mo_bi_integrals_erf.irp.f`
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|
|
|
.. code:: fortran
|
|
|
|
subroutine add_integrals_to_map_erf(mask_ijkl)
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|
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|
|
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:`n_int`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`ao_two_e_integrals_in_map`
|
|
* :c:data:`mo_integrals_erf_map`
|
|
|
|
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_erf_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:: get_mo_erf_map_size:
|
|
|
|
|
|
File : :file:`mo_two_e_erf_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_two_e_integral_erf:
|
|
|
|
|
|
File : :file:`mo_two_e_erf_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_erf:
|
|
|
|
|
|
File : :file:`mo_two_e_erf_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_erf_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_erf_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_erf_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_two_e_integrals_erf_in_map`
|
|
* :c:data:`mo_integrals_erf_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_erf_ij:
|
|
|
|
|
|
File : :file:`mo_two_e_erf_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_two_e_integrals_erf_in_map`
|
|
* :c:data:`mo_integrals_erf_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:: load_mo_integrals_erf:
|
|
|
|
|
|
File : :file:`mo_two_e_erf_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_erf:
|
|
|
|
|
|
File : :file:`mo_two_e_erf_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_erf_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:: provide_all_mo_integrals_erf:
|
|
|
|
|
|
File : :file:`mo_two_e_erf_ints/mo_bi_integrals_erf.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine provide_all_mo_integrals_erf
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`mo_two_e_integrals_erf_in_map`
|
|
* :c:data:`mo_two_e_int_erf_jj`
|
|
* :c:data:`mo_two_e_int_erf_jj`
|
|
* :c:data:`mo_integrals_erf_map`
|
|
* :c:data:`mo_two_e_int_erf_jj`
|
|
|
|
|
|
.. c:function:: save_erf_two_e_integrals_mo:
|
|
|
|
|
|
File : :file:`mo_two_e_erf_ints/routines_save_integrals_erf.irp.f`
|
|
|
|
.. code:: fortran
|
|
|
|
subroutine save_erf_two_e_integrals_mo
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`mo_two_e_integrals_erf_in_map`
|
|
* :c:data:`ezfio_filename`
|
|
* :c:data:`mo_integrals_erf_map`
|
|
|
|
Called by:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`routine`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`ezfio_set_mo_two_e_erf_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_erf_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:`mo_two_e_integrals_erf_in_map`
|
|
* :c:data:`ezfio_filename`
|
|
* :c:data:`mo_integrals_erf_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`
|
|
|