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@ -60,60 +60,60 @@ subroutine test_5idx
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do l = 1, mo_num
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do l = 1, mo_num
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do m = 1, mo_num
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do m = 1, mo_num
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! new = three_e_5_idx_direct_bi_ort(m,l,j,k,i)
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new = three_e_5_idx_direct_bi_ort(m,l,j,k,i)
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! ref = three_e_5_idx_direct_bi_ort_old(m,l,j,k,i)
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ref = three_e_5_idx_direct_bi_ort_old(m,l,j,k,i)
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! contrib = dabs(new - ref)
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contrib = dabs(new - ref)
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! accu += contrib
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accu += contrib
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! if(contrib .gt. 1.d-10)then
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if(contrib .gt. 1.d-10)then
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! print*,'direct'
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print*,'direct'
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! print*,i,k,j,l,m
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print*,i,k,j,l,m
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! print*,ref,new,contrib
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print*,ref,new,contrib
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! stop
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stop
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! endif
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endif
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new = three_e_5_idx_exch12_bi_ort(m,l,j,k,i)
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ref = three_e_5_idx_exch12_bi_ort_old(m,l,j,k,i)
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contrib = dabs(new - ref)
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accu += contrib
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if(contrib .gt. 1.d-10)then
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print*,'exch12'
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print*,i,k,j,l,m
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print*,ref,new,contrib
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stop
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endif
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!
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!
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! new = three_e_5_idx_exch12_bi_ort(m,l,j,k,i)
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new = three_e_5_idx_cycle_1_bi_ort(m,l,j,k,i)
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! ref = three_e_5_idx_exch12_bi_ort_old(m,l,j,k,i)
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ref = three_e_5_idx_cycle_1_bi_ort_old(m,l,j,k,i)
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! contrib = dabs(new - ref)
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contrib = dabs(new - ref)
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! accu += contrib
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accu += contrib
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! if(contrib .gt. 1.d-10)then
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if(contrib .gt. 1.d-10)then
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! print*,'exch12'
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print*,'cycle1'
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! print*,i,k,j,l,m
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print*,i,k,j,l,m
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! print*,ref,new,contrib
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print*,ref,new,contrib
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! stop
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stop
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! endif
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endif
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! new = three_e_5_idx_cycle_1_bi_ort(m,l,j,k,i)
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new = three_e_5_idx_cycle_2_bi_ort(m,l,j,k,i)
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! ref = three_e_5_idx_cycle_1_bi_ort_old(m,l,j,k,i)
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ref = three_e_5_idx_cycle_2_bi_ort_old(m,l,j,k,i)
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! contrib = dabs(new - ref)
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contrib = dabs(new - ref)
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! accu += contrib
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accu += contrib
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! if(contrib .gt. 1.d-10)then
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if(contrib .gt. 1.d-10)then
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! print*,'cycle1'
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print*,'cycle2'
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! print*,i,k,j,l,m
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print*,i,k,j,l,m
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! print*,ref,new,contrib
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print*,ref,new,contrib
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! stop
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stop
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! endif
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endif
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! new = three_e_5_idx_cycle_2_bi_ort(m,l,j,k,i)
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new = three_e_5_idx_exch23_bi_ort(m,l,j,k,i)
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! ref = three_e_5_idx_cycle_2_bi_ort_old(m,l,j,k,i)
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ref = three_e_5_idx_exch23_bi_ort_old(m,l,j,k,i)
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! contrib = dabs(new - ref)
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contrib = dabs(new - ref)
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! accu += contrib
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accu += contrib
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! if(contrib .gt. 1.d-10)then
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if(contrib .gt. 1.d-10)then
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! print*,'cycle2'
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print*,'exch23'
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! print*,i,k,j,l,m
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print*,i,k,j,l,m
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! print*,ref,new,contrib
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print*,ref,new,contrib
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! stop
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stop
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! endif
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endif
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! new = three_e_5_idx_exch23_bi_ort(m,l,j,k,i)
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! ref = three_e_5_idx_exch23_bi_ort_old(m,l,j,k,i)
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! contrib = dabs(new - ref)
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! accu += contrib
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! if(contrib .gt. 1.d-10)then
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! print*,'exch23'
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! print*,i,k,j,l,m
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! print*,ref,new,contrib
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! stop
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! endif
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new = three_e_5_idx_exch13_bi_ort(m,l,j,k,i)
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new = three_e_5_idx_exch13_bi_ort(m,l,j,k,i)
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ref = three_e_5_idx_exch13_bi_ort_old(m,l,j,k,i)
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ref = three_e_5_idx_exch13_bi_ort_old(m,l,j,k,i)
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@ -1,7 +1,11 @@
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! ---
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! ---
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BEGIN_PROVIDER [ double precision, three_e_5_idx_direct_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num)]
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BEGIN_PROVIDER [ double precision, three_e_5_idx_direct_bi_ort , (mo_num, mo_num, mo_num, mo_num, mo_num)]
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&BEGIN_PROVIDER [ double precision, three_e_5_idx_exch12_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num)]
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&BEGIN_PROVIDER [ double precision, three_e_5_idx_exch12_bi_ort , (mo_num, mo_num, mo_num, mo_num, mo_num)]
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&BEGIN_PROVIDER [ double precision, three_e_5_idx_exch23_bi_ort , (mo_num, mo_num, mo_num, mo_num, mo_num)]
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&BEGIN_PROVIDER [ double precision, three_e_5_idx_exch13_bi_ort , (mo_num, mo_num, mo_num, mo_num, mo_num)]
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&BEGIN_PROVIDER [ double precision, three_e_5_idx_cycle_1_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num)]
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&BEGIN_PROVIDER [ double precision, three_e_5_idx_cycle_2_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num)]
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BEGIN_DOC
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BEGIN_DOC
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!
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!
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@ -16,18 +20,22 @@
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integer :: i, j, k, m, l
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integer :: i, j, k, m, l
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double precision :: wall1, wall0
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double precision :: wall1, wall0
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integer :: ipoint
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integer :: ipoint
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double precision, allocatable :: grad_mli(:,:,:), m2grad_r(:,:,:,:), m2grad_l(:,:,:,:)
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double precision, allocatable :: grad_mli(:,:,:), orb_mat(:,:,:)
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double precision, allocatable :: tmp_mat(:,:,:,:), orb_mat(:,:,:)
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double precision, allocatable :: lk_grad_mi(:,:,:,:), rk_grad_im(:,:,:,:)
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allocate(m2grad_r(n_points_final_grid,3,mo_num,mo_num))
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double precision, allocatable :: lm_grad_ik(:,:,:,:), rm_grad_ik(:,:,:,:)
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allocate(m2grad_l(n_points_final_grid,3,mo_num,mo_num))
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double precision, allocatable :: tmp_mat(:,:,:,:)
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allocate(tmp_mat(mo_num,mo_num,mo_num,mo_num))
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allocate(rm_grad_ik(n_points_final_grid,3,mo_num,mo_num))
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allocate(lm_grad_ik(n_points_final_grid,3,mo_num,mo_num))
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allocate(lk_grad_mi(n_points_final_grid,3,mo_num,mo_num))
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allocate(rk_grad_im(n_points_final_grid,3,mo_num,mo_num))
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allocate(grad_mli(n_points_final_grid,mo_num,mo_num))
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allocate(grad_mli(n_points_final_grid,mo_num,mo_num))
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allocate(orb_mat(n_points_final_grid,mo_num,mo_num))
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allocate(orb_mat(n_points_final_grid,mo_num,mo_num))
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allocate(tmp_mat(mo_num,mo_num,mo_num,mo_num))
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provide mos_r_in_r_array_transp mos_l_in_r_array_transp
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provide mos_r_in_r_array_transp mos_l_in_r_array_transp
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PROVIDE mo_l_coef mo_r_coef int2_grad1_u12_bimo_t
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PROVIDE mo_l_coef mo_r_coef int2_grad1_u12_bimo_t
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print *, ' Providing the three_e_5_idx_direct_bi_ort ...'
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print *, ' Providing the three_e_5_idx_bi_ort ...'
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call wall_time(wall0)
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call wall_time(wall0)
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do m = 1, mo_num
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do m = 1, mo_num
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@ -38,7 +46,8 @@
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!$OMP SHARED (m,mo_num,n_points_final_grid, &
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!$OMP SHARED (m,mo_num,n_points_final_grid, &
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!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
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!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
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!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
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!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
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!$OMP m2grad_r, m2grad_l, grad_mli, tmp_mat, orb_mat)
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!$OMP rm_grad_ik, lm_grad_ik, rk_grad_im, lk_grad_mi, &
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!$OMP grad_mli, tmp_mat, orb_mat)
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!$OMP DO COLLAPSE(2)
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!$OMP DO COLLAPSE(2)
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do i=1,mo_num
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do i=1,mo_num
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do l=1,mo_num
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do l=1,mo_num
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@ -51,13 +60,21 @@
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orb_mat(ipoint,l,i) = mos_l_in_r_array_transp(ipoint,l) * mos_r_in_r_array_transp(ipoint,i)
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orb_mat(ipoint,l,i) = mos_l_in_r_array_transp(ipoint,l) * mos_r_in_r_array_transp(ipoint,i)
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m2grad_l(ipoint,1,l,i) = mos_l_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,1,l,i) * final_weight_at_r_vector(ipoint)
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lm_grad_ik(ipoint,1,l,i) = mos_l_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,1,l,i) * final_weight_at_r_vector(ipoint)
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m2grad_l(ipoint,2,l,i) = mos_l_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,2,l,i) * final_weight_at_r_vector(ipoint)
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lm_grad_ik(ipoint,2,l,i) = mos_l_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,2,l,i) * final_weight_at_r_vector(ipoint)
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m2grad_l(ipoint,3,l,i) = mos_l_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,3,l,i) * final_weight_at_r_vector(ipoint)
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lm_grad_ik(ipoint,3,l,i) = mos_l_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,3,l,i) * final_weight_at_r_vector(ipoint)
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m2grad_r(ipoint,1,l,i) = mos_r_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,1,l,i)
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rm_grad_ik(ipoint,1,l,i) = mos_r_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,1,l,i)
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m2grad_r(ipoint,2,l,i) = mos_r_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,2,l,i)
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rm_grad_ik(ipoint,2,l,i) = mos_r_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,2,l,i)
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m2grad_r(ipoint,3,l,i) = mos_r_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,3,l,i)
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rm_grad_ik(ipoint,3,l,i) = mos_r_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,3,l,i)
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lk_grad_mi(ipoint,1,l,i) = mos_l_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,1,m,i) * final_weight_at_r_vector(ipoint)
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lk_grad_mi(ipoint,2,l,i) = mos_l_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,2,m,i) * final_weight_at_r_vector(ipoint)
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lk_grad_mi(ipoint,3,l,i) = mos_l_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,3,m,i) * final_weight_at_r_vector(ipoint)
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rk_grad_im(ipoint,1,l,i) = mos_r_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,1,i,m)
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rk_grad_im(ipoint,2,l,i) = mos_r_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,2,i,m)
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rk_grad_im(ipoint,3,l,i) = mos_r_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,3,i,m)
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enddo
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enddo
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enddo
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enddo
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@ -84,8 +101,8 @@
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!$OMP END PARALLEL DO
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!$OMP END PARALLEL DO
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call dgemm('T','N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0, &
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call dgemm('T','N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0, &
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m2grad_l, 3*n_points_final_grid, &
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lm_grad_ik, 3*n_points_final_grid, &
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m2grad_r, 3*n_points_final_grid, 0.d0, &
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rm_grad_ik, 3*n_points_final_grid, 0.d0, &
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tmp_mat, mo_num*mo_num)
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tmp_mat, mo_num*mo_num)
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!$OMP PARALLEL DO PRIVATE(i,j,k,l)
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!$OMP PARALLEL DO PRIVATE(i,j,k,l)
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@ -101,83 +118,6 @@
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enddo
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enddo
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!$OMP END PARALLEL DO
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!$OMP END PARALLEL DO
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enddo
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call wall_time(wall1)
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print *, ' wall time for three_e_5_idx_direct_bi_ort', wall1 - wall0
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, three_e_5_idx_cycle_1_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num)]
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&BEGIN_PROVIDER [ double precision, three_e_5_idx_cycle_2_bi_ort, (mo_num, mo_num, mo_num, mo_num, mo_num)]
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&BEGIN_PROVIDER [ double precision, three_e_5_idx_exch23_bi_ort , (mo_num, mo_num, mo_num, mo_num, mo_num)]
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&BEGIN_PROVIDER [ double precision, three_e_5_idx_exch13_bi_ort , (mo_num, mo_num, mo_num, mo_num, mo_num)]
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BEGIN_DOC
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!
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! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs
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!
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! three_e_5_idx_direct_bi_ort(m,l,j,k,i) = <mlk|-L|mji> ::: notice that i is the RIGHT MO and k is the LEFT MO
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!
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! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
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END_DOC
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implicit none
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integer :: i, j, k, m, l
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double precision :: wall1, wall0
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integer :: ipoint
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double precision, allocatable :: lk_grad_mi(:,:,:,:), rk_grad_im(:,:,:,:)
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double precision, allocatable :: lm_grad_ik(:,:,:,:), rm_grad_ik(:,:,:,:)
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double precision, allocatable :: tmp_mat(:,:,:,:)
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allocate(lk_grad_mi(n_points_final_grid,3,mo_num,mo_num))
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allocate(lm_grad_ik(n_points_final_grid,3,mo_num,mo_num))
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allocate(rk_grad_im(n_points_final_grid,3,mo_num,mo_num))
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allocate(rm_grad_ik(n_points_final_grid,3,mo_num,mo_num))
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allocate(tmp_mat(mo_num,mo_num,mo_num,mo_num))
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provide mos_r_in_r_array_transp mos_l_in_r_array_transp
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PROVIDE mo_l_coef mo_r_coef int2_grad1_u12_bimo_t
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print *, ' Providing the three_e_5_idx_cycle_bi_ort ...'
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call wall_time(wall0)
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do m = 1, mo_num
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i,l,ipoint) &
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!$OMP SHARED (m,mo_num,n_points_final_grid, &
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!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
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!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
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!$OMP rk_grad_im, rm_grad_ik, lk_grad_mi, lm_grad_ik, tmp_mat)
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!$OMP DO COLLAPSE(2)
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do i=1,mo_num
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do l=1,mo_num
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do ipoint=1, n_points_final_grid
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lk_grad_mi(ipoint,1,l,i) = mos_l_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,1,m,i) * final_weight_at_r_vector(ipoint)
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lk_grad_mi(ipoint,2,l,i) = mos_l_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,2,m,i) * final_weight_at_r_vector(ipoint)
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lk_grad_mi(ipoint,3,l,i) = mos_l_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,3,m,i) * final_weight_at_r_vector(ipoint)
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lm_grad_ik(ipoint,1,l,i) = mos_l_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,1,l,i) * final_weight_at_r_vector(ipoint)
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||||||
lm_grad_ik(ipoint,2,l,i) = mos_l_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,2,l,i) * final_weight_at_r_vector(ipoint)
|
|
||||||
lm_grad_ik(ipoint,3,l,i) = mos_l_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,3,l,i) * final_weight_at_r_vector(ipoint)
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||||||
|
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||||||
rm_grad_ik(ipoint,1,l,i) = mos_r_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,1,l,i)
|
|
||||||
rm_grad_ik(ipoint,2,l,i) = mos_r_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,2,l,i)
|
|
||||||
rm_grad_ik(ipoint,3,l,i) = mos_r_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,3,l,i)
|
|
||||||
|
|
||||||
rk_grad_im(ipoint,1,l,i) = mos_r_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,1,i,m)
|
|
||||||
rk_grad_im(ipoint,2,l,i) = mos_r_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,2,i,m)
|
|
||||||
rk_grad_im(ipoint,3,l,i) = mos_r_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,3,i,m)
|
|
||||||
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
!$OMP END DO
|
|
||||||
!$OMP END PARALLEL
|
|
||||||
|
|
||||||
call dgemm('T','N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0, &
|
call dgemm('T','N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0, &
|
||||||
lk_grad_mi, 3*n_points_final_grid, &
|
lk_grad_mi, 3*n_points_final_grid, &
|
||||||
rm_grad_ik, 3*n_points_final_grid, 0.d0, &
|
rm_grad_ik, 3*n_points_final_grid, 0.d0, &
|
||||||
@ -237,14 +177,11 @@ END_PROVIDER
|
|||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
!$OMP END PARALLEL DO
|
!$OMP END PARALLEL DO
|
||||||
|
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
call wall_time(wall1)
|
call wall_time(wall1)
|
||||||
print *, ' wall time for three_e_5_idx_cycle_bi_ort', wall1 - wall0
|
print *, ' wall time for three_e_5_idx_bi_ort', wall1 - wall0
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
! ---
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
Loading…
Reference in New Issue
Block a user