mo_two_e_erf_ints

Here, all two-electron integrals (\(erf({\mu}_{erf} * r_{12})/r_{12}\)) are computed. As they have 4 indices and many are zero, they are stored in a map, as defined in Utils/map_module.f90.

The range separation parameter \({\mu}_{erf}\) is the variable ao_two_e_erf_ints mu_erf.

To fetch an MO integral, use get_mo_two_e_integral_erf(i,j,k,l,mo_integrals_map_erf)

The conventions are:

• For MO integrals : <ij|kl> = <12|12>

Be aware that it might not be the same conventions for MO and AO integrals.

EZFIO parameters

io_mo_two_e_integrals_erf

Read/Write MO integrals with the long range interaction from/to disk [ Write | Read | None ]

Default: None

Providers

core_energy_erf

File : mo_two_e_erf_ints/core_quantities_erf.irp.f

double precision        :: core_energy_erf

energy from the core : contains all core-core contributionswith the erf interaction

Needs:

list_core mo_one_e_integrals

mo_two_e_int_erf_jj n_core_orb

nuclear_repulsion

core_fock_operator_erf

File : mo_two_e_erf_ints/core_quantities_erf.irp.f

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:

list_act list_core mo_integrals_erf_cache

mo_integrals_erf_cache_min mo_integrals_erf_map mo_num

mo_two_e_integrals_erf_in_map n_act_orb n_core_orb

insert_into_mo_integrals_erf_map:

File : mo_two_e_erf_ints/map_integrals_erf.irp.f

  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:

mo_integrals_erf_map

Called by:

add_integrals_to_map_erf()

Calls:

map_update()

int_erf_3_index

File : mo_two_e_erf_ints/ints_erf_3_index.irp.f

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:

mo_integrals_erf_cache mo_integrals_erf_cache_min

mo_integrals_erf_map mo_num

mo_two_e_integrals_erf_in_map

int_erf_3_index_exc

File : mo_two_e_erf_ints/ints_erf_3_index.irp.f

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:

mo_integrals_erf_cache mo_integrals_erf_cache_min

mo_integrals_erf_map mo_num

mo_two_e_integrals_erf_in_map

mo_integrals_erf_cache

File : mo_two_e_erf_ints/map_integrals_erf.irp.f

double precision, allocatable   :: mo_integrals_erf_cache       (0:64*64*64*64)

Cache of MO integrals for fast access

Needs:

mo_integrals_erf_cache_min

mo_integrals_erf_map

mo_two_e_integrals_erf_in_map

Needed by:

core_fock_operator_erf

int_erf_3_index

mo_two_e_int_erf_jj

mo_integrals_erf_cache_max

File : mo_two_e_erf_ints/map_integrals_erf.irp.f

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:

elec_alpha_num

mo_num

Needed by:

core_fock_operator_erf int_erf_3_index

mo_integrals_erf_cache

mo_two_e_int_erf_jj

mo_integrals_erf_cache_min

File : mo_two_e_erf_ints/map_integrals_erf.irp.f

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:

elec_alpha_num

mo_num

Needed by:

core_fock_operator_erf int_erf_3_index

mo_integrals_erf_cache

mo_two_e_int_erf_jj

mo_integrals_erf_map

File : mo_two_e_erf_ints/map_integrals_erf.irp.f

type(map_type)  :: mo_integrals_erf_map

MO integrals

Needs:

mo_num

Needed by:

core_fock_operator_erf int_erf_3_index

mo_integrals_erf_cache mo_two_e_int_erf_jj

mo_two_e_integrals_erf_in_map

mo_two_e_int_erf_jj

File : mo_two_e_erf_ints/mo_bi_integrals_erf.irp.f

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:

mo_integrals_erf_cache mo_integrals_erf_cache_min

mo_integrals_erf_map mo_num

mo_two_e_integrals_erf_in_map

Needed by:

core_energy_erf

mo_two_e_int_erf_jj_anti

File : mo_two_e_erf_ints/mo_bi_integrals_erf.irp.f

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:

mo_integrals_erf_cache mo_integrals_erf_cache_min

mo_integrals_erf_map mo_num

mo_two_e_integrals_erf_in_map

Needed by:

core_energy_erf

mo_two_e_int_erf_jj_anti_from_ao

File : mo_two_e_erf_ints/mo_bi_integrals_erf.irp.f

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:

ao_integrals_erf_map ao_integrals_threshold ao_num

ao_two_e_integral_erf_schwartz ao_two_e_integrals_erf_in_map do_direct_integrals

mo_coef mo_coef_transp mo_num

mo_two_e_int_erf_jj_exchange

File : mo_two_e_erf_ints/mo_bi_integrals_erf.irp.f

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:

mo_integrals_erf_cache mo_integrals_erf_cache_min

mo_integrals_erf_map mo_num

mo_two_e_integrals_erf_in_map

Needed by:

core_energy_erf

mo_two_e_int_erf_jj_exchange_from_ao

File : mo_two_e_erf_ints/mo_bi_integrals_erf.irp.f

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:

ao_integrals_erf_map ao_integrals_threshold ao_num

ao_two_e_integral_erf_schwartz ao_two_e_integrals_erf_in_map do_direct_integrals

mo_coef mo_coef_transp mo_num

mo_two_e_int_erf_jj_from_ao

File : mo_two_e_erf_ints/mo_bi_integrals_erf.irp.f

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:

ao_integrals_erf_map ao_integrals_threshold ao_num

ao_two_e_integral_erf_schwartz ao_two_e_integrals_erf_in_map do_direct_integrals

mo_coef mo_coef_transp mo_num

mo_two_e_integrals_erf_in_map

File : mo_two_e_erf_ints/mo_bi_integrals_erf.irp.f

logical :: mo_two_e_integrals_erf_in_map

If True, the map of MO two-electron integrals is provided

Needs:

ao_num ao_two_e_integrals_erf_in_map ao_two_e_integrals_in_map ezfio_filename

full_ijkl_bitmask_4 mo_coef mo_coef_transp mo_integrals_erf_map

mo_integrals_threshold mo_num n_int read_mo_two_e_integrals_erf

Needed by:

core_fock_operator_erf int_erf_3_index

mo_integrals_erf_cache

mo_two_e_int_erf_jj

Subroutines / functions

add_integrals_to_map_erf:

File : mo_two_e_erf_ints/mo_bi_integrals_erf.irp.f

subroutine add_integrals_to_map_erf(mask_ijkl)

Adds integrals to tha MO map according to some bitmask

Needs:

ao_num ao_two_e_integrals_in_map mo_coef

mo_coef_transp mo_integrals_erf_map mo_integrals_threshold

mo_num n_int

Called by:

mo_two_e_integrals_erf_in_map

Calls:

bitstring_to_list() bitstring_to_str() cpu_time()

get_ao_two_e_integrals_erf() insert_into_mo_integrals_erf_map() map_merge()

mo_two_e_integrals_index() wall_time()

clear_mo_erf_map:

File : mo_two_e_erf_ints/mo_bi_integrals_erf.irp.f

subroutine clear_mo_erf_map

Frees the memory of the MO map

Needs:

mo_integrals_erf_map

Calls:

map_deinit()

get_mo_erf_map_size:

File : mo_two_e_erf_ints/map_integrals_erf.irp.f

integer*8 function get_mo_erf_map_size()

Returns the number of elements in the MO map

Needs:

mo_integrals_erf_map

get_mo_two_e_integral_erf:

File : mo_two_e_erf_ints/map_integrals_erf.irp.f

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:

mo_integrals_erf_cache

mo_integrals_erf_cache_min

mo_two_e_integrals_erf_in_map

Calls:

map_get()

two_e_integrals_index()

get_mo_two_e_integrals_erf:

File : mo_two_e_erf_ints/map_integrals_erf.irp.f

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:

mo_two_e_integrals_erf_in_map

Calls:

map_get_many()

two_e_integrals_index()

get_mo_two_e_integrals_erf_coulomb_ii:

File : mo_two_e_erf_ints/map_integrals_erf.irp.f

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:

mo_two_e_integrals_erf_in_map

Calls:

map_get_many()

two_e_integrals_index()

get_mo_two_e_integrals_erf_exch_ii:

File : mo_two_e_erf_ints/map_integrals_erf.irp.f

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:

mo_two_e_integrals_erf_in_map

Calls:

map_get_many()

two_e_integrals_index()

get_mo_two_e_integrals_erf_i1j1:

File : mo_two_e_erf_ints/map_integrals_erf.irp.f

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:

mo_integrals_erf_map

mo_two_e_integrals_erf_in_map

Calls:

i2radix_sort() i8radix_sort()

iradix_sort() map_get_many()

two_e_integrals_index()

get_mo_two_e_integrals_erf_ij:

File : mo_two_e_erf_ints/map_integrals_erf.irp.f

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:

mo_integrals_erf_map

mo_two_e_integrals_erf_in_map

Calls:

i2radix_sort() i8radix_sort()

iradix_sort() map_get_many()

two_e_integrals_index()

load_mo_integrals_erf:

File : mo_two_e_erf_ints/map_integrals_erf.irp.f

integer function load_mo_integrals_erf(filename)

Read from disk the MO erf integrals

Needs:

mo_integrals_erf_map

Calls:

cache_map_reallocate()

map_deinit()

map_sort()

mo_two_e_integral_erf:

File : mo_two_e_erf_ints/map_integrals_erf.irp.f

double precision function mo_two_e_integral_erf(i,j,k,l)

Returns one integral $langle ij|kl rangle$ in the MO basis

Needs:

mo_integrals_erf_cache

mo_integrals_erf_map

mo_two_e_integrals_erf_in_map

mo_two_e_integrals_erf_index:

File : mo_two_e_erf_ints/mo_bi_integrals_erf.irp.f

subroutine mo_two_e_integrals_erf_index(i,j,k,l,i1)

Computes an unique index for i,j,k,l integrals

provide_all_mo_integrals_erf:

File : mo_two_e_erf_ints/mo_bi_integrals_erf.irp.f

subroutine provide_all_mo_integrals_erf

Needs:

mo_integrals_erf_map mo_two_e_int_erf_jj

mo_two_e_int_erf_jj mo_two_e_int_erf_jj

mo_two_e_integrals_erf_in_map

save_erf_two_e_integrals_mo:

File : mo_two_e_erf_ints/routines_save_integrals_erf.irp.f

subroutine save_erf_two_e_integrals_mo

Needs:

ezfio_filename

mo_integrals_erf_map

mo_two_e_integrals_erf_in_map

Called by:

routine()

Calls:

ezfio_set_mo_two_e_erf_ints_io_mo_two_e_integrals_erf()

ezfio_set_work_empty()

map_save_to_disk()

save_erf_two_e_ints_mo_into_ints_mo:

File : mo_two_e_erf_ints/routines_save_integrals_erf.irp.f

subroutine save_erf_two_e_ints_mo_into_ints_mo

Needs:

ezfio_filename

mo_integrals_erf_map

mo_two_e_integrals_erf_in_map

Calls:

ezfio_set_mo_two_e_ints_io_mo_two_e_integrals()

ezfio_set_work_empty()

map_save_to_disk()