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Building mo cache from cholesky

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This commit is contained in:
Anthony Scemama 2024-06-10 17:36:14 +02:00
parent 7e1ed69eef
commit bd534589e1
2 changed files with 43 additions and 26 deletions
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68
src/mo_two_e_ints/map_integrals.irp.f
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@ -59,29 +59,50 @@ BEGIN_PROVIDER [ double precision, mo_integrals_cache, (0_8:128_8*128_8*128_8*12
integer(key_kind) :: idx
real(integral_kind) :: integral
FREE ao_integrals_cache
!$OMP PARALLEL DO PRIVATE (i,j,k,l,i4,j4,k4,l4,idx,ii,integral)
do l=mo_integrals_cache_min_8,mo_integrals_cache_max_8
l4 = int(l,4)
do k=mo_integrals_cache_min_8,mo_integrals_cache_max_8
k4 = int(k,4)
do j=mo_integrals_cache_min_8,mo_integrals_cache_max_8
j4 = int(j,4)
do i=mo_integrals_cache_min_8,mo_integrals_cache_max_8
i4 = int(i,4)
!DIR$ FORCEINLINE
call two_e_integrals_index(i4,j4,k4,l4,idx)
!DIR$ FORCEINLINE
call map_get(mo_integrals_map,idx,integral)
if (do_mo_cholesky) then
call set_multiple_levels_omp(.False.)
!$OMP PARALLEL DO PRIVATE (k,l,ii)
do l=mo_integrals_cache_min_8,mo_integrals_cache_max_8
do k=mo_integrals_cache_min_8,mo_integrals_cache_max_8
ii = l-mo_integrals_cache_min_8
ii = ior( shiftl(ii,7), k-mo_integrals_cache_min_8)
ii = ior( shiftl(ii,7), j-mo_integrals_cache_min_8)
ii = ior( shiftl(ii,7), i-mo_integrals_cache_min_8)
mo_integrals_cache(ii) = integral
ii = shiftl(ii,14)
call dgemm('T','N', mo_integrals_cache_max-mo_integrals_cache_min+1, &
mo_integrals_cache_max-mo_integrals_cache_min+1, &
cholesky_mo_num, 1.d0, &
cholesky_mo_transp(1,mo_integrals_cache_min,k), cholesky_mo_num, &
cholesky_mo_transp(1,mo_integrals_cache_min,l), cholesky_mo_num, 0.d0, &
mo_integrals_cache(ii), 128)
enddo
enddo
!$OMP END PARALLEL DO
else
!$OMP PARALLEL DO PRIVATE (i,j,k,l,i4,j4,k4,l4,idx,ii,integral)
do l=mo_integrals_cache_min_8,mo_integrals_cache_max_8
l4 = int(l,4)
do k=mo_integrals_cache_min_8,mo_integrals_cache_max_8
k4 = int(k,4)
do j=mo_integrals_cache_min_8,mo_integrals_cache_max_8
j4 = int(j,4)
do i=mo_integrals_cache_min_8,mo_integrals_cache_max_8
i4 = int(i,4)
!DIR$ FORCEINLINE
call two_e_integrals_index(i4,j4,k4,l4,idx)
!DIR$ FORCEINLINE
call map_get(mo_integrals_map,idx,integral)
ii = l-mo_integrals_cache_min_8
ii = ior( shiftl(ii,7), k-mo_integrals_cache_min_8)
ii = ior( shiftl(ii,7), j-mo_integrals_cache_min_8)
ii = ior( shiftl(ii,7), i-mo_integrals_cache_min_8)
mo_integrals_cache(ii) = integral
enddo
enddo
enddo
enddo
enddo
!$OMP END PARALLEL DO
!$OMP END PARALLEL DO
endif
END_PROVIDER
@ -100,7 +121,7 @@ double precision function get_two_e_integral(i,j,k,l,map)
real(integral_kind) :: tmp
integer :: kk
PROVIDE mo_two_e_integrals_in_map mo_integrals_cache do_mo_cholesky
PROVIDE mo_two_e_integrals_in_map mo_integrals_cache do_mo_cholesky
if (use_banned_excitation) then
if (banned_excitation(i,k)) then
@ -119,16 +140,13 @@ double precision function get_two_e_integral(i,j,k,l,map)
ii = ior(ii, j-mo_integrals_cache_min)
ii = ior(ii, i-mo_integrals_cache_min)
! if (iand(ii, -128) /= 0) then
if (.True.) then
if (iand(ii, -128) /= 0) then
! Integral is not in the cache
if (do_mo_cholesky) then
get_two_e_integral = 0.d0
do kk=1,cholesky_mo_num
get_two_e_integral = get_two_e_integral + cholesky_mo_transp(kk,i,k) * cholesky_mo_transp(kk,j,l)
enddo
double precision, external :: ddot
get_two_e_integral = ddot(cholesky_mo_num, cholesky_mo_transp(1,i,k), 1, cholesky_mo_transp(1,j,l), 1)
else
! Integrals is in the map

1
src/mo_two_e_ints/mo_bi_integrals.irp.f
View File

@ -16,7 +16,6 @@
! - 1,2,3-index arrays are built from the map
!
! TODO:
! - build cache map from cholesky vectors
! - get_mo_integrals using cholesky
! - get_mo_integralss using cholesky
! - get_mo_integralss in PT2