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added periodic ao bielec map

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This commit is contained in:
Kevin Gasperich 2020-01-13 11:01:10 -06:00
parent 514b3172fc
commit 949ff3ce3a
1 changed files with 19 additions and 6 deletions
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25
src/ao_two_e_ints/map_integrals.irp.f
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@ -16,6 +16,19 @@ BEGIN_PROVIDER [ type(map_type), ao_integrals_map ]
print*, 'AO map initialized : ', sze print*, 'AO map initialized : ', sze
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ type(map_type), ao_integrals_map_periodic ]
implicit none
BEGIN_DOC
! AO integrals
END_DOC
integer(key_kind) :: key_max
integer(map_size_kind) :: sze
call two_e_integrals_index_2fold(ao_num,ao_num,ao_num,ao_num,key_max)
sze = key_max
call map_init(ao_integrals_map_periodic,sze)
print*, 'complex AO map initialized : ', sze
END_PROVIDER
subroutine two_e_integrals_index(i,j,k,l,i1) subroutine two_e_integrals_index(i,j,k,l,i1)
use map_module use map_module
implicit none implicit none
@ -425,7 +438,7 @@ complex*16 function get_ao_two_e_integral_periodic(i,j,k,l,map) result(result)
type(map_type), intent(inout) :: map type(map_type), intent(inout) :: map
integer :: ii integer :: ii
complex(integral_kind) :: tmp complex(integral_kind) :: tmp
PROVIDE ao_two_e_integrals_in_map ao_integrals_cache_periodic ao_integrals_cache_min PROVIDE ao_two_e_integrals_in_map_periodic ao_integrals_cache_periodic ao_integrals_cache_min
!DIR$ FORCEINLINE !DIR$ FORCEINLINE
if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < ao_integrals_threshold ) then if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < ao_integrals_threshold ) then
tmp = (0.d0,0.d0) tmp = (0.d0,0.d0)
@ -507,7 +520,7 @@ subroutine get_ao_two_e_integrals_periodic(j,k,l,sze,out_val)
END_DOC END_DOC
implicit none implicit none
integer, intent(in) :: j,k,l, sze integer, intent(in) :: j,k,l, sze
complex(integral_kind), intent(out) :: out_val(sze) complex*16, intent(out) :: out_val(sze)
integer :: i integer :: i
integer(key_kind) :: hash integer(key_kind) :: hash
@ -515,14 +528,14 @@ subroutine get_ao_two_e_integrals_periodic(j,k,l,sze,out_val)
PROVIDE ao_two_e_integrals_in_map ao_integrals_map PROVIDE ao_two_e_integrals_in_map ao_integrals_map
thresh = ao_integrals_threshold thresh = ao_integrals_threshold
if (ao_overlap_abs(j,l) < thresh) then if (ao_overlap_abs_periodic(j,l) < thresh) then
out_val = 0.d0 out_val = (0.d0,0.d0)
return return
endif endif
double precision :: get_ao_two_e_integral complex*16 :: get_ao_two_e_integral_periodic
do i=1,sze do i=1,sze
out_val(i) = get_ao_two_e_integral(i,j,k,l,ao_integrals_map) out_val(i) = get_ao_two_e_integral_periodic(i,j,k,l,ao_integrals_map)
enddo enddo
end end