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Added Schrwartz screening

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This commit is contained in:
Anthony Scemama 2014-09-19 11:35:53 +02:00
parent 1316735589
commit 3918134a4f
2 changed files with 16 additions and 2 deletions
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1
src/BiInts/ao_bi_integrals.irp.f
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@ -215,6 +215,7 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
integer :: jl_pairs(2,ao_num*(ao_num+1)/2), kk, m, j1, i1, lmax integer :: jl_pairs(2,ao_num*(ao_num+1)/2), kk, m, j1, i1, lmax
PROVIDE gauleg_t2 ao_integrals_map all_utils PROVIDE gauleg_t2 ao_integrals_map all_utils
PROVIDE ao_bielec_integral_schwartz
integral = ao_bielec_integral(1,1,1,1) integral = ao_bielec_integral(1,1,1,1)
real :: map_mb real :: map_mb

13
src/BiInts/map_integrals.irp.f
View File

@ -62,8 +62,14 @@ double precision function get_ao_bielec_integral(i,j,k,l,map)
real(integral_kind) :: tmp real(integral_kind) :: tmp
PROVIDE ao_bielec_integrals_in_map PROVIDE ao_bielec_integrals_in_map
!DIR$ FORCEINLINE !DIR$ FORCEINLINE
if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < ao_integrals_threshold ) then
tmp = 0.d0
else if (ao_bielec_integral_schwartz(i,k)*ao_bielec_integral_schwartz(j,l) < ao_integrals_threshold) then
tmp = 0.d0
else
call bielec_integrals_index(i,j,k,l,idx) call bielec_integrals_index(i,j,k,l,idx)
call map_get(map,idx,tmp) call map_get(map,idx,tmp)
endif
get_ao_bielec_integral = tmp get_ao_bielec_integral = tmp
end end
@ -92,6 +98,8 @@ subroutine get_ao_bielec_integrals(j,k,l,sze,out_val)
do i=1,sze do i=1,sze
if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < thresh ) then if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < thresh ) then
out_val(i) = 0.d0 out_val(i) = 0.d0
else if (ao_bielec_integral_schwartz(i,k)*ao_bielec_integral_schwartz(j,l) < thresh) then
out_val(i)=0.d0
else else
!DIR$ FORCEINLINE !DIR$ FORCEINLINE
call bielec_integrals_index(i,j,k,l,hash) call bielec_integrals_index(i,j,k,l,hash)
@ -126,7 +134,12 @@ subroutine get_ao_bielec_integrals_non_zero(j,k,l,sze,out_val,out_val_index,non_
non_zero_int = 0 non_zero_int = 0
do i=1,sze do i=1,sze
integer, external :: ao_l4
double precision, external :: ao_bielec_integral
!DIR$ FORCEINLINE !DIR$ FORCEINLINE
if (ao_bielec_integral_schwartz(i,k)*ao_bielec_integral_schwartz(j,l) < thresh) then
cycle
endif
call bielec_integrals_index(i,j,k,l,hash) call bielec_integrals_index(i,j,k,l,hash)
call map_get(ao_integrals_map, hash,tmp) call map_get(ao_integrals_map, hash,tmp)
if (dabs(tmp) < thresh ) cycle if (dabs(tmp) < thresh ) cycle