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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-02 09:58:24 +01:00

added get integral ao with two index only

This commit is contained in:
Emmanuel Giner LCT 2019-05-16 12:18:43 +02:00
parent 1d33bd119b
commit a7c1a04840

View File

@ -279,6 +279,53 @@ subroutine get_ao_two_e_integrals_non_zero(j,k,l,sze,out_val,out_val_index,non_z
end
subroutine get_ao_two_e_integrals_non_zero_jl(j,l,thresh,sze_max,sze,out_val,out_val_index,non_zero_int)
use map_module
implicit none
BEGIN_DOC
! Gets multiple AO bi-electronic integral from the AO map .
! All non-zero i are retrieved for j,k,l fixed.
END_DOC
double precision, intent(in) :: thresh
integer, intent(in) :: j,l, sze,sze_max
real(integral_kind), intent(out) :: out_val(sze_max)
integer, intent(out) :: out_val_index(2,sze_max),non_zero_int
integer :: i,k
integer(key_kind) :: hash
double precision :: tmp
PROVIDE ao_two_e_integrals_in_map
non_zero_int = 0
if (ao_overlap_abs(j,l) < thresh) then
out_val = 0.d0
return
endif
non_zero_int = 0
do k = 1, sze
do i = 1, sze
integer, external :: ao_l4
double precision, external :: ao_two_e_integral
!DIR$ FORCEINLINE
if (ao_two_e_integral_schwartz(i,k)*ao_two_e_integral_schwartz(j,l) < thresh) then
cycle
endif
call two_e_integrals_index(i,j,k,l,hash)
call map_get(ao_integrals_map, hash,tmp)
if (dabs(tmp) < thresh ) cycle
non_zero_int = non_zero_int+1
out_val_index(1,non_zero_int) = i
out_val_index(2,non_zero_int) = k
out_val(non_zero_int) = tmp
enddo
enddo
end
function get_ao_map_size()
implicit none
integer (map_size_kind) :: get_ao_map_size