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511 lines
11 KiB
ReStructuredText
511 lines
11 KiB
ReStructuredText
.. _mo_two_e_erf_integrals:
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.. program:: mo_two_e_erf_integrals
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.. default-role:: option
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======================
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mo_two_e_erf_integrals
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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_integrals mu_erf`.
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To fetch an |MO| integral, use
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`get_mo_bielec_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:: disk_access_mo_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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.. code:: text
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double precision :: core_energy_erf
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File: :file:`core_quantities_erf.irp.f`
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energy from the core : contains all core-core contributionswith the erf interaction
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.. c:var:: core_fock_operator_erf
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.. code:: text
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double precision, allocatable :: core_fock_operator_erf (mo_tot_num,mo_tot_num)
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File: :file:`core_quantities_erf.irp.f`
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this is the contribution to the Fock operator from the core electrons with the erf interaction
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.. c:var:: insert_into_mo_integrals_erf_map
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.. code:: text
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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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File: :file:`map_integrals_erf.irp.f`
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Create new entry into MO map, or accumulate in an existing entry
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.. c:var:: int_erf_3_index
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.. code:: text
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double precision, allocatable :: int_erf_3_index (mo_tot_num,mo_tot_num,mo_tot_num)
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double precision, allocatable :: int_erf_3_index_exc (mo_tot_num,mo_tot_num,mo_tot_num)
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File: :file:`ints_erf_3_index.irp.f`
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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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.. c:var:: int_erf_3_index_exc
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.. code:: text
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double precision, allocatable :: int_erf_3_index (mo_tot_num,mo_tot_num,mo_tot_num)
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double precision, allocatable :: int_erf_3_index_exc (mo_tot_num,mo_tot_num,mo_tot_num)
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File: :file:`ints_erf_3_index.irp.f`
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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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.. c:var:: mo_bielec_integrals_erf_in_map
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.. code:: text
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logical :: mo_bielec_integrals_erf_in_map
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File: :file:`mo_bi_integrals_erf.irp.f`
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If True, the map of MO bielectronic integrals is provided
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.. c:var:: mo_integrals_erf_cache
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.. code:: text
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double precision, allocatable :: mo_integrals_erf_cache (0:64*64*64*64)
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File: :file:`map_integrals_erf.irp.f`
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Cache of MO integrals for fast access
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.. c:var:: mo_integrals_erf_cache_max
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.. code:: text
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integer :: mo_integrals_erf_cache_min
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integer :: mo_integrals_erf_cache_max
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File: :file:`map_integrals_erf.irp.f`
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Min and max values of the MOs for which the integrals are in the cache
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.. c:var:: mo_integrals_erf_cache_min
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.. code:: text
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integer :: mo_integrals_erf_cache_min
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integer :: mo_integrals_erf_cache_max
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File: :file:`map_integrals_erf.irp.f`
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Min and max values of the MOs for which the integrals are in the cache
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.. c:var:: mo_integrals_erf_map
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.. code:: text
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type(map_type) :: mo_integrals_erf_map
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File: :file:`map_integrals_erf.irp.f`
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MO integrals
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.. c:var:: mo_two_e_int_erf_jj
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.. code:: text
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double precision, allocatable :: mo_two_e_int_erf_jj (mo_tot_num,mo_tot_num)
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double precision, allocatable :: mo_two_e_int_erf_jj_exchange (mo_tot_num,mo_tot_num)
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double precision, allocatable :: mo_two_e_int_erf_jj_anti (mo_tot_num,mo_tot_num)
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File: :file:`mo_bi_integrals_erf.irp.f`
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mo_bielec_integral_jj(i,j) = J_ij mo_bielec_integral_jj_exchange(i,j) = K_ij mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
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.. c:var:: mo_two_e_int_erf_jj_anti
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.. code:: text
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double precision, allocatable :: mo_two_e_int_erf_jj (mo_tot_num,mo_tot_num)
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double precision, allocatable :: mo_two_e_int_erf_jj_exchange (mo_tot_num,mo_tot_num)
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double precision, allocatable :: mo_two_e_int_erf_jj_anti (mo_tot_num,mo_tot_num)
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File: :file:`mo_bi_integrals_erf.irp.f`
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mo_bielec_integral_jj(i,j) = J_ij mo_bielec_integral_jj_exchange(i,j) = K_ij mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
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.. c:var:: mo_two_e_int_erf_jj_anti_from_ao
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.. code:: text
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double precision, allocatable :: mo_two_e_int_erf_jj_from_ao (mo_tot_num,mo_tot_num)
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double precision, allocatable :: mo_two_e_int_erf_jj_exchange_from_ao (mo_tot_num,mo_tot_num)
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double precision, allocatable :: mo_two_e_int_erf_jj_anti_from_ao (mo_tot_num,mo_tot_num)
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File: :file:`mo_bi_integrals_erf.irp.f`
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mo_bielec_integral_jj_from_ao(i,j) = J_ij mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
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.. c:var:: mo_two_e_int_erf_jj_exchange
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.. code:: text
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double precision, allocatable :: mo_two_e_int_erf_jj (mo_tot_num,mo_tot_num)
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double precision, allocatable :: mo_two_e_int_erf_jj_exchange (mo_tot_num,mo_tot_num)
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double precision, allocatable :: mo_two_e_int_erf_jj_anti (mo_tot_num,mo_tot_num)
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File: :file:`mo_bi_integrals_erf.irp.f`
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mo_bielec_integral_jj(i,j) = J_ij mo_bielec_integral_jj_exchange(i,j) = K_ij mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
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.. c:var:: mo_two_e_int_erf_jj_exchange_from_ao
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.. code:: text
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double precision, allocatable :: mo_two_e_int_erf_jj_from_ao (mo_tot_num,mo_tot_num)
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double precision, allocatable :: mo_two_e_int_erf_jj_exchange_from_ao (mo_tot_num,mo_tot_num)
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double precision, allocatable :: mo_two_e_int_erf_jj_anti_from_ao (mo_tot_num,mo_tot_num)
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File: :file:`mo_bi_integrals_erf.irp.f`
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mo_bielec_integral_jj_from_ao(i,j) = J_ij mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
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.. c:var:: mo_two_e_int_erf_jj_from_ao
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.. code:: text
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double precision, allocatable :: mo_two_e_int_erf_jj_from_ao (mo_tot_num,mo_tot_num)
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double precision, allocatable :: mo_two_e_int_erf_jj_exchange_from_ao (mo_tot_num,mo_tot_num)
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double precision, allocatable :: mo_two_e_int_erf_jj_anti_from_ao (mo_tot_num,mo_tot_num)
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File: :file:`mo_bi_integrals_erf.irp.f`
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mo_bielec_integral_jj_from_ao(i,j) = J_ij mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
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.. c:var:: read_mo_integrals_erf
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.. code:: text
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logical :: read_mo_integrals_erf
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logical :: write_mo_integrals_erf
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File: :file:`read_write_erf.irp.f`
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Flag to read or write the |MO| erf integrals
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.. c:var:: write_mo_integrals_erf
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.. code:: text
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logical :: read_mo_integrals_erf
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logical :: write_mo_integrals_erf
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File: :file:`read_write_erf.irp.f`
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Flag to read or write the |MO| erf integrals
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Subroutines / functions
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-----------------------
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.. c:function:: add_integrals_to_map_erf
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.. code:: text
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subroutine add_integrals_to_map_erf(mask_ijkl)
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File: :file:`mo_bi_integrals_erf.irp.f`
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Adds integrals to tha MO map according to some bitmask
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.. c:function:: clear_mo_erf_map
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.. code:: text
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subroutine clear_mo_erf_map
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File: :file:`mo_bi_integrals_erf.irp.f`
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Frees the memory of the MO map
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.. c:function:: get_mo_bielec_integral_erf
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.. code:: text
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double precision function get_mo_bielec_integral_erf(i,j,k,l,map)
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File: :file:`map_integrals_erf.irp.f`
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Returns one integral <ij|kl> in the MO basis
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.. c:function:: get_mo_bielec_integrals_erf
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.. code:: text
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subroutine get_mo_bielec_integrals_erf(j,k,l,sze,out_val,map)
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File: :file:`map_integrals_erf.irp.f`
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Returns multiple integrals <ij|kl> in the MO basis, all i for j,k,l fixed.
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.. c:function:: get_mo_bielec_integrals_erf_coulomb_ii
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.. code:: text
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subroutine get_mo_bielec_integrals_erf_coulomb_ii(k,l,sze,out_val,map)
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File: :file:`map_integrals_erf.irp.f`
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Returns multiple integrals <ki|li> k(1)i(2) 1/r12 l(1)i(2) :: out_val(i1) for k,l fixed.
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.. c:function:: get_mo_bielec_integrals_erf_exch_ii
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.. code:: text
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subroutine get_mo_bielec_integrals_erf_exch_ii(k,l,sze,out_val,map)
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File: :file:`map_integrals_erf.irp.f`
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Returns multiple integrals <ki|il> k(1)i(2) 1/r12 i(1)l(2) :: out_val(i1) for k,l fixed.
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.. c:function:: get_mo_bielec_integrals_erf_i1j1
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.. code:: text
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subroutine get_mo_bielec_integrals_erf_i1j1(k,l,sze,out_array,map)
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File: :file:`map_integrals_erf.irp.f`
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Returns multiple integrals <ik|jl> in the MO basis, all i(1)j(1) erf(mu_erf * r12) /r12 k(2)l(2) i, j for k,l fixed.
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.. c:function:: get_mo_bielec_integrals_erf_ij
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.. code:: text
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subroutine get_mo_bielec_integrals_erf_ij(k,l,sze,out_array,map)
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File: :file:`map_integrals_erf.irp.f`
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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.
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.. c:function:: get_mo_erf_map_size
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.. code:: text
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integer*8 function get_mo_erf_map_size()
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File: :file:`map_integrals_erf.irp.f`
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Return the number of elements in the MO map
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.. c:function:: load_mo_integrals_erf
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.. code:: text
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integer function load_mo_integrals_erf(filename)
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File: :file:`map_integrals_erf.irp.f`
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Read from disk the $ao integrals
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.. c:function:: mo_bielec_integral_erf
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.. code:: text
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double precision function mo_bielec_integral_erf(i,j,k,l)
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File: :file:`map_integrals_erf.irp.f`
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Returns one integral <ij|kl> in the MO basis
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.. c:function:: mo_bielec_integrals_erf_index
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.. code:: text
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subroutine mo_bielec_integrals_erf_index(i,j,k,l,i1)
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File: :file:`mo_bi_integrals_erf.irp.f`
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Computes an unique index for i,j,k,l integrals
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.. c:function:: provide_all_mo_integrals_erf
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.. code:: text
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subroutine provide_all_mo_integrals_erf
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File: :file:`mo_bi_integrals_erf.irp.f`
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.. c:function:: save_erf_bi_elec_integrals_mo
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.. code:: text
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subroutine save_erf_bi_elec_integrals_mo
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File: :file:`routines_save_integrals_erf.irp.f`
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.. c:function:: save_erf_bielec_ints_mo_into_ints_mo
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.. code:: text
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subroutine save_erf_bielec_ints_mo_into_ints_mo
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File: :file:`routines_save_integrals_erf.irp.f`
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