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Introducing dgemm and dgemv to get integrals
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@ -262,9 +262,25 @@ subroutine get_mo_two_e_integrals_ij(k,l,sze,out_array,map)
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integer :: j
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integer :: j
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real(integral_kind), allocatable :: tmp_val(:)
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real(integral_kind), allocatable :: tmp_val(:)
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do j=1,sze
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if (do_mo_cholesky) then
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call get_mo_two_e_integrals(j,k,l,sze,out_array(1,j),map)
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call dgemm('T', 'N', mo_num, mo_num, cholesky_mo_num, 1.d0, &
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enddo
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cholesky_mo_transp(1,1,k), cholesky_mo_num, &
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cholesky_mo_transp(1,1,l), cholesky_mo_num, 0.d0, &
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out_array, sze)
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! integer :: i
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! do j=1,mo_num
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! do i=1,mo_num
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! double precision, external :: get_two_e_integral
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! print *, i, j, real(out_array(i,j)), real(get_two_e_integral(i,j,k,l,map))
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! enddo
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! enddo
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! print *, irp_here
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! pause
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else
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do j=1,sze
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call get_mo_two_e_integrals(j,k,l,sze,out_array(1,j),map)
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enddo
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endif
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end
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end
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subroutine get_mo_two_e_integrals_i1j1(k,l,sze,out_array,map)
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subroutine get_mo_two_e_integrals_i1j1(k,l,sze,out_array,map)
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@ -303,9 +319,16 @@ subroutine get_mo_two_e_integrals_coulomb_ii(k,l,sze,out_val,map)
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double precision, external :: get_two_e_integral
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double precision, external :: get_two_e_integral
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PROVIDE mo_two_e_integrals_in_map
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PROVIDE mo_two_e_integrals_in_map
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do i=1,sze
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if (do_mo_cholesky) then
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out_val(i) = get_two_e_integral(k,i,l,i,map)
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call dgemv('T', cholesky_mo_num, mo_num, 1.d0, &
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enddo
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cholesky_mo_transp(1,1,1), cholesky_mo_num*(mo_num+1), &
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cholesky_mo_transp(1,k,l), 1, 0.d0, &
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out_val, 1)
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else
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do i=1,sze
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out_val(i) = get_two_e_integral(k,i,l,i,map)
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enddo
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endif
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end
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end
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@ -65,9 +65,11 @@ BEGIN_PROVIDER [ logical, mo_two_e_integrals_in_map ]
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call cpu_time(cpu_1)
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call cpu_time(cpu_1)
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if (do_mo_cholesky) then
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if (do_mo_cholesky) then
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call add_integrals_to_map_cholesky
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PROVIDE cholesky_mo_transp
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else
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else
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if (dble(ao_num)**4 * 32.d-9 < dble(qp_max_mem)) then
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if (do_ao_cholesky) then
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call add_integrals_to_map_cholesky
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else if (dble(ao_num)**4 * 32.d-9 < dble(qp_max_mem)) then
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call four_idx_dgemm
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call four_idx_dgemm
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else
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else
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call add_integrals_to_map(full_ijkl_bitmask_4)
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call add_integrals_to_map(full_ijkl_bitmask_4)
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