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Introducing dgemm and dgemv to get integrals

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This commit is contained in:
Anthony Scemama 2024-06-10 18:23:45 +02:00
parent bd534589e1
commit 10fb3a0636
2 changed files with 33 additions and 8 deletions
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35
src/mo_two_e_ints/map_integrals.irp.f
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@ -262,9 +262,25 @@ subroutine get_mo_two_e_integrals_ij(k,l,sze,out_array,map)
integer :: j
real(integral_kind), allocatable :: tmp_val(:)
do j=1,sze
call get_mo_two_e_integrals(j,k,l,sze,out_array(1,j),map)
enddo
if (do_mo_cholesky) then
call dgemm('T', 'N', mo_num, mo_num, cholesky_mo_num, 1.d0, &
cholesky_mo_transp(1,1,k), cholesky_mo_num, &
cholesky_mo_transp(1,1,l), cholesky_mo_num, 0.d0, &
out_array, sze)
! integer :: i
! do j=1,mo_num
! do i=1,mo_num
! double precision, external :: get_two_e_integral
! print *, i, j, real(out_array(i,j)), real(get_two_e_integral(i,j,k,l,map))
! enddo
! enddo
! print *, irp_here
! pause
else
do j=1,sze
call get_mo_two_e_integrals(j,k,l,sze,out_array(1,j),map)
enddo
endif
end
subroutine get_mo_two_e_integrals_i1j1(k,l,sze,out_array,map)
@ -303,9 +319,16 @@ subroutine get_mo_two_e_integrals_coulomb_ii(k,l,sze,out_val,map)
double precision, external :: get_two_e_integral
PROVIDE mo_two_e_integrals_in_map
do i=1,sze
out_val(i) = get_two_e_integral(k,i,l,i,map)
enddo
if (do_mo_cholesky) then
call dgemv('T', cholesky_mo_num, mo_num, 1.d0, &
cholesky_mo_transp(1,1,1), cholesky_mo_num*(mo_num+1), &
cholesky_mo_transp(1,k,l), 1, 0.d0, &
out_val, 1)
else
do i=1,sze
out_val(i) = get_two_e_integral(k,i,l,i,map)
enddo
endif
end

6
src/mo_two_e_ints/mo_bi_integrals.irp.f
View File

@ -65,9 +65,11 @@ BEGIN_PROVIDER [ logical, mo_two_e_integrals_in_map ]
call cpu_time(cpu_1)
if (do_mo_cholesky) then
call add_integrals_to_map_cholesky
PROVIDE cholesky_mo_transp
else
if (dble(ao_num)**4 * 32.d-9 < dble(qp_max_mem)) then
if (do_ao_cholesky) then
call add_integrals_to_map_cholesky
else if (dble(ao_num)**4 * 32.d-9 < dble(qp_max_mem)) then
call four_idx_dgemm
else
call add_integrals_to_map(full_ijkl_bitmask_4)