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// in Norm_Ord
This commit is contained in:
Abdallah Ammar
parent
ba65e67216
commit
6e31ca280d
@ -1,7 +1,7 @@
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! ---
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! ---
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BEGIN_PROVIDER [ double precision, no_aba_contraction, (mo_num,mo_num,mo_num,mo_num)]
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BEGIN_PROVIDER [ double precision, no_aba_contraction_v0, (mo_num,mo_num,mo_num,mo_num)]
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use bitmasks ! you need to include the bitmasks_module.f90 features
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use bitmasks ! you need to include the bitmasks_module.f90 features
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@ -16,7 +16,7 @@ BEGIN_PROVIDER [ double precision, no_aba_contraction, (mo_num,mo_num,mo_num,mo_
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double precision, allocatable :: tmpval_1(:), tmpval_2(:), tmpvec_1(:,:), tmpvec_2(:,:)
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double precision, allocatable :: tmpval_1(:), tmpval_2(:), tmpvec_1(:,:), tmpvec_2(:,:)
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double precision, allocatable :: tmp_2d(:,:)
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double precision, allocatable :: tmp_2d(:,:)
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print*,' Providing no_aba_contraction ...'
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print*,' Providing no_aba_contraction_v0 ...'
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call wall_time(wall0)
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call wall_time(wall0)
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PROVIDE N_int
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PROVIDE N_int
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@ -102,7 +102,7 @@ BEGIN_PROVIDER [ double precision, no_aba_contraction, (mo_num,mo_num,mo_num,mo_
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do p1 = 1, mo_num
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do p1 = 1, mo_num
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do h2 = 1, mo_num
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do h2 = 1, mo_num
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do p2 = 1, mo_num
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do p2 = 1, mo_num
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no_aba_contraction(p2,h2,p1,h1) = no_aba_contraction(p2,h2,p1,h1) + tmp_3d(p2,h2,p1)
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no_aba_contraction_v0(p2,h2,p1,h1) = no_aba_contraction_v0(p2,h2,p1,h1) + tmp_3d(p2,h2,p1)
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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@ -153,7 +153,7 @@ BEGIN_PROVIDER [ double precision, no_aba_contraction, (mo_num,mo_num,mo_num,mo_
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!$OMP PARALLEL DO PRIVATE(h2,p2)
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!$OMP PARALLEL DO PRIVATE(h2,p2)
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do h2 = 1, mo_num
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do h2 = 1, mo_num
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do p2 = 1, mo_num
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do p2 = 1, mo_num
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no_aba_contraction(p2,h2,p1,h1) = no_aba_contraction(p2,h2,p1,h1) + tmp_2d(p2,h2)
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no_aba_contraction_v0(p2,h2,p1,h1) = no_aba_contraction_v0(p2,h2,p1,h1) + tmp_2d(p2,h2)
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enddo
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enddo
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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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@ -220,7 +220,7 @@ BEGIN_PROVIDER [ double precision, no_aba_contraction, (mo_num,mo_num,mo_num,mo_
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do p1 = 1, mo_num
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do p1 = 1, mo_num
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do h2 = 1, mo_num
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do h2 = 1, mo_num
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do p2 = 1, mo_num
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do p2 = 1, mo_num
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no_aba_contraction(p2,h2,p1,h1) = no_aba_contraction(p2,h2,p1,h1) + tmp_3d(p2,h2,p1)
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no_aba_contraction_v0(p2,h2,p1,h1) = no_aba_contraction_v0(p2,h2,p1,h1) + tmp_3d(p2,h2,p1)
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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@ -270,7 +270,7 @@ BEGIN_PROVIDER [ double precision, no_aba_contraction, (mo_num,mo_num,mo_num,mo_
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!$OMP PARALLEL DO PRIVATE(h2,p2)
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!$OMP PARALLEL DO PRIVATE(h2,p2)
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do h2 = 1, mo_num
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do h2 = 1, mo_num
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do p2 = 1, mo_num
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do p2 = 1, mo_num
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no_aba_contraction(p2,h2,p1,h1) = no_aba_contraction(p2,h2,p1,h1) + tmp_2d(p2,h2)
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no_aba_contraction_v0(p2,h2,p1,h1) = no_aba_contraction_v0(p2,h2,p1,h1) + tmp_2d(p2,h2)
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enddo
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enddo
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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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@ -285,11 +285,11 @@ BEGIN_PROVIDER [ double precision, no_aba_contraction, (mo_num,mo_num,mo_num,mo_
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deallocate(tmpval_1, tmpval_2)
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deallocate(tmpval_1, tmpval_2)
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deallocate(tmpvec_1, tmpvec_2)
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deallocate(tmpvec_1, tmpvec_2)
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no_aba_contraction = -0.5d0 * no_aba_contraction
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no_aba_contraction_v0 = -0.5d0 * no_aba_contraction_v0
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call sum_A_At(no_aba_contraction(1,1,1,1), mo_num*mo_num)
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call sum_A_At(no_aba_contraction_v0(1,1,1,1), mo_num*mo_num)
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call wall_time(wall1)
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call wall_time(wall1)
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print*,' Wall time for no_aba_contraction', wall1-wall0
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print*,' Wall time for no_aba_contraction_v0', wall1-wall0
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END_PROVIDER
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END_PROVIDER
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@ -1060,3 +1060,274 @@ BEGIN_PROVIDER [ double precision, no_aaa_contraction, (mo_num,mo_num,mo_num,mo_
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END_PROVIDER
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END_PROVIDER
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! ---
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! ---
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BEGIN_PROVIDER [ double precision, no_aba_contraction, (mo_num,mo_num,mo_num,mo_num)]
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use bitmasks ! you need to include the bitmasks_module.f90 features
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implicit none
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integer :: i, ii, h1, p1, h2, p2, ipoint
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integer :: Ne(2)
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double precision :: wall0, wall1
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integer, allocatable :: occ(:,:)
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integer(bit_kind), allocatable :: key_i_core(:,:)
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double precision, allocatable :: tmp_3d(:,:,:)
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double precision, allocatable :: tmp1(:,:,:), tmp2(:,:)
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double precision, allocatable :: tmpval_1(:), tmpval_2(:), tmpvec_1(:,:), tmpvec_2(:,:)
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double precision, allocatable :: tmp_2d(:,:)
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print*,' Providing no_aba_contraction ...'
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call wall_time(wall0)
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PROVIDE N_int
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allocate(occ(N_int*bit_kind_size,2))
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allocate(key_i_core(N_int,2))
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if(core_tc_op) then
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do i = 1, N_int
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key_i_core(i,1) = xor(ref_bitmask(i,1), core_bitmask(i,1))
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key_i_core(i,2) = xor(ref_bitmask(i,2), core_bitmask(i,2))
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enddo
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call bitstring_to_list_ab(key_i_core, occ, Ne, N_int)
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else
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call bitstring_to_list_ab(ref_bitmask, occ, Ne, N_int)
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endif
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint, h1, p1, h2, p2, i, ii, &
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!$OMP tmp_3d, tmp_2d, tmp1, tmp2, &
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!$OMP tmpval_1, tmpval_2, tmpvec_1, tmpvec_2) &
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!$OMP SHARED (n_points_final_grid, Ne, occ, mo_num, &
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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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!$OMP no_aba_contraction)
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allocate(tmp_3d(mo_num,mo_num,mo_num), tmp_2d(mo_num,mo_num))
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allocate(tmp1(n_points_final_grid,3,mo_num), tmp2(n_points_final_grid,mo_num))
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allocate(tmpval_1(n_points_final_grid), tmpval_2(n_points_final_grid))
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allocate(tmpvec_1(n_points_final_grid,3), tmpvec_2(n_points_final_grid,3))
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!$OMP DO
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do ii = 1, Ne(2)
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i = occ(ii,2)
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do h1 = 1, mo_num
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do ipoint = 1, n_points_final_grid
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tmpval_1(ipoint) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint, i)
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tmpval_2(ipoint) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,h1)
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tmpvec_1(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i, i) * mos_r_in_r_array_transp(ipoint,h1)
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tmpvec_1(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i, i) * mos_r_in_r_array_transp(ipoint,h1)
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tmpvec_1(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i, i) * mos_r_in_r_array_transp(ipoint,h1)
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tmpvec_2(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,h1) * mos_r_in_r_array_transp(ipoint, i)
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tmpvec_2(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,h1) * mos_r_in_r_array_transp(ipoint, i)
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tmpvec_2(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,h1) * mos_r_in_r_array_transp(ipoint, i)
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enddo
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do p1 = 1, mo_num
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do ipoint = 1, n_points_final_grid
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tmp1(ipoint,1,p1) = mos_l_in_r_array_transp(ipoint,p1) * (tmpvec_1(ipoint,1) - tmpvec_2(ipoint,1)) &
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+ tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p1,h1) - tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p1,i)
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tmp1(ipoint,2,p1) = mos_l_in_r_array_transp(ipoint,p1) * (tmpvec_1(ipoint,2) - tmpvec_2(ipoint,2)) &
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+ tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p1,h1) - tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p1,i)
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tmp1(ipoint,3,p1) = mos_l_in_r_array_transp(ipoint,p1) * (tmpvec_1(ipoint,3) - tmpvec_2(ipoint,3)) &
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+ tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p1,h1) - tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p1,i)
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enddo
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enddo
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call dgemm( 'T', 'N', mo_num*mo_num, mo_num, 3*n_points_final_grid, 1.d0 &
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, int2_grad1_u12_bimo_t(1,1,1,1), 3*n_points_final_grid &
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, tmp1(1,1,1), 3*n_points_final_grid &
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, 0.d0, tmp_3d(1,1,1), mo_num*mo_num)
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do p1 = 1, mo_num
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do h2 = 1, mo_num
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do p2 = 1, mo_num
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no_aba_contraction(p2,h2,p1,h1) = no_aba_contraction(p2,h2,p1,h1) + tmp_3d(p2,h2,p1)
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enddo
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enddo
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enddo
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do p1 = 1, mo_num
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do ipoint = 1, n_points_final_grid
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tmpval_1(ipoint) = final_weight_at_r_vector(ipoint) * &
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( int2_grad1_u12_bimo_t(ipoint,1, i,i) * int2_grad1_u12_bimo_t(ipoint,1,p1,h1) &
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+ int2_grad1_u12_bimo_t(ipoint,2, i,i) * int2_grad1_u12_bimo_t(ipoint,2,p1,h1) &
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+ int2_grad1_u12_bimo_t(ipoint,3, i,i) * int2_grad1_u12_bimo_t(ipoint,3,p1,h1) &
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- int2_grad1_u12_bimo_t(ipoint,1,p1,i) * int2_grad1_u12_bimo_t(ipoint,1, i,h1) &
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- int2_grad1_u12_bimo_t(ipoint,2,p1,i) * int2_grad1_u12_bimo_t(ipoint,2, i,h1) &
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- int2_grad1_u12_bimo_t(ipoint,3,p1,i) * int2_grad1_u12_bimo_t(ipoint,3, i,h1) )
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enddo
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do h2 = 1, mo_num
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do ipoint = 1, n_points_final_grid
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tmp2(ipoint,h2) = mos_r_in_r_array_transp(ipoint,h2) * tmpval_1(ipoint)
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enddo
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enddo
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call dgemm( 'T', 'N', mo_num, mo_num, n_points_final_grid, 1.d0 &
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, mos_l_in_r_array_transp(1,1), n_points_final_grid &
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, tmp2(1,1), n_points_final_grid &
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, 0.d0, tmp_2d(1,1), mo_num)
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do h2 = 1, mo_num
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do p2 = 1, mo_num
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no_aba_contraction(p2,h2,p1,h1) = no_aba_contraction(p2,h2,p1,h1) + tmp_2d(p2,h2)
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enddo
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enddo
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enddo ! p1
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enddo ! h1
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enddo ! i
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!$OMP END DO
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deallocate(tmp_3d, tmp_2d)
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deallocate(tmp1, tmp2)
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deallocate(tmpval_1, tmpval_2)
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deallocate(tmpvec_1, tmpvec_2)
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!$OMP END PARALLEL
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allocate(tmp_3d(mo_num,mo_num,mo_num), tmp_2d(mo_num,mo_num))
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allocate(tmp1(n_points_final_grid,3,mo_num), tmp2(n_points_final_grid,mo_num))
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allocate(tmpval_1(n_points_final_grid), tmpval_2(n_points_final_grid))
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allocate(tmpvec_1(n_points_final_grid,3), tmpvec_2(n_points_final_grid,3))
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! purely open-shell part
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if(Ne(2) < Ne(1)) then
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do ii = Ne(2) + 1, Ne(1)
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i = occ(ii,1)
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do h1 = 1, mo_num
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint) &
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!$OMP SHARED (n_points_final_grid, i, h1, &
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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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!$OMP tmpval_1, tmpval_2, tmpvec_1, tmpvec_2)
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!$OMP DO
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do ipoint = 1, n_points_final_grid
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tmpval_1(ipoint) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint, i)
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tmpval_2(ipoint) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,h1)
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tmpvec_1(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i, i) * mos_r_in_r_array_transp(ipoint,h1)
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tmpvec_1(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i, i) * mos_r_in_r_array_transp(ipoint,h1)
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tmpvec_1(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i, i) * mos_r_in_r_array_transp(ipoint,h1)
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tmpvec_2(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,h1) * mos_r_in_r_array_transp(ipoint, i)
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tmpvec_2(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,h1) * mos_r_in_r_array_transp(ipoint, i)
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tmpvec_2(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,h1) * mos_r_in_r_array_transp(ipoint, i)
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (p1, ipoint) &
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!$OMP SHARED (mo_num, n_points_final_grid, h1, i, &
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||||||
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!$OMP mos_l_in_r_array_transp, int2_grad1_u12_bimo_t, &
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||||||
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!$OMP tmpval_1, tmpval_2, tmpvec_1, tmpvec_2, tmp1)
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||||||
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!$OMP DO
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||||||
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do p1 = 1, mo_num
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||||||
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do ipoint = 1, n_points_final_grid
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||||||
|
tmp1(ipoint,1,p1) = mos_l_in_r_array_transp(ipoint,p1) * (tmpvec_1(ipoint,1) - tmpvec_2(ipoint,1)) &
|
||||||
|
+ tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p1,h1) - tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p1,i)
|
||||||
|
tmp1(ipoint,2,p1) = mos_l_in_r_array_transp(ipoint,p1) * (tmpvec_1(ipoint,2) - tmpvec_2(ipoint,2)) &
|
||||||
|
+ tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p1,h1) - tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p1,i)
|
||||||
|
tmp1(ipoint,3,p1) = mos_l_in_r_array_transp(ipoint,p1) * (tmpvec_1(ipoint,3) - tmpvec_2(ipoint,3)) &
|
||||||
|
+ tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p1,h1) - tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p1,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
call dgemm( 'T', 'N', mo_num*mo_num, mo_num, 3*n_points_final_grid, 0.5d0 &
|
||||||
|
, int2_grad1_u12_bimo_t(1,1,1,1), 3*n_points_final_grid &
|
||||||
|
, tmp1(1,1,1), 3*n_points_final_grid &
|
||||||
|
, 0.d0, tmp_3d(1,1,1), mo_num*mo_num)
|
||||||
|
|
||||||
|
!$OMP PARALLEL DO PRIVATE(p1,h2,p2)
|
||||||
|
do p1 = 1, mo_num
|
||||||
|
do h2 = 1, mo_num
|
||||||
|
do p2 = 1, mo_num
|
||||||
|
no_aba_contraction(p2,h2,p1,h1) = no_aba_contraction(p2,h2,p1,h1) + tmp_3d(p2,h2,p1)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END PARALLEL DO
|
||||||
|
|
||||||
|
do p1 = 1, mo_num
|
||||||
|
|
||||||
|
! to minimize the number of operations
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT (NONE) &
|
||||||
|
!$OMP PRIVATE (ipoint) &
|
||||||
|
!$OMP SHARED (n_points_final_grid, i, h1, p1, &
|
||||||
|
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
|
||||||
|
!$OMP tmpval_1)
|
||||||
|
!$OMP DO
|
||||||
|
do ipoint = 1, n_points_final_grid
|
||||||
|
tmpval_1(ipoint) = final_weight_at_r_vector(ipoint) * ( int2_grad1_u12_bimo_t(ipoint,1, i,i) * int2_grad1_u12_bimo_t(ipoint,1,p1,h1) &
|
||||||
|
+ int2_grad1_u12_bimo_t(ipoint,2, i,i) * int2_grad1_u12_bimo_t(ipoint,2,p1,h1) &
|
||||||
|
+ int2_grad1_u12_bimo_t(ipoint,3, i,i) * int2_grad1_u12_bimo_t(ipoint,3,p1,h1) &
|
||||||
|
- int2_grad1_u12_bimo_t(ipoint,1,p1,i) * int2_grad1_u12_bimo_t(ipoint,1, i,h1) &
|
||||||
|
- int2_grad1_u12_bimo_t(ipoint,2,p1,i) * int2_grad1_u12_bimo_t(ipoint,2, i,h1) &
|
||||||
|
- int2_grad1_u12_bimo_t(ipoint,3,p1,i) * int2_grad1_u12_bimo_t(ipoint,3, i,h1) )
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT (NONE) &
|
||||||
|
!$OMP PRIVATE (h2, ipoint) &
|
||||||
|
!$OMP SHARED (mo_num, n_points_final_grid, &
|
||||||
|
!$OMP mos_r_in_r_array_transp, &
|
||||||
|
!$OMP tmpval_1, tmp2)
|
||||||
|
!$OMP DO
|
||||||
|
do h2 = 1, mo_num
|
||||||
|
do ipoint = 1, n_points_final_grid
|
||||||
|
tmp2(ipoint,h2) = mos_r_in_r_array_transp(ipoint,h2) * tmpval_1(ipoint)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
call dgemm( 'T', 'N', mo_num, mo_num, n_points_final_grid, 0.5d0 &
|
||||||
|
, mos_l_in_r_array_transp(1,1), n_points_final_grid &
|
||||||
|
, tmp2(1,1), n_points_final_grid &
|
||||||
|
, 0.d0, tmp_2d(1,1), mo_num)
|
||||||
|
|
||||||
|
!$OMP PARALLEL DO PRIVATE(h2,p2)
|
||||||
|
do h2 = 1, mo_num
|
||||||
|
do p2 = 1, mo_num
|
||||||
|
no_aba_contraction(p2,h2,p1,h1) = no_aba_contraction(p2,h2,p1,h1) + tmp_2d(p2,h2)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END PARALLEL DO
|
||||||
|
|
||||||
|
enddo ! p1
|
||||||
|
enddo ! h1
|
||||||
|
enddo !i
|
||||||
|
endif
|
||||||
|
|
||||||
|
deallocate(tmp_2d, tmp_3d)
|
||||||
|
deallocate(tmp1, tmp2)
|
||||||
|
deallocate(tmpval_1, tmpval_2)
|
||||||
|
deallocate(tmpvec_1, tmpvec_2)
|
||||||
|
|
||||||
|
no_aba_contraction = -0.5d0 * no_aba_contraction
|
||||||
|
call sum_A_At(no_aba_contraction(1,1,1,1), mo_num*mo_num)
|
||||||
|
|
||||||
|
call wall_time(wall1)
|
||||||
|
print*,' Wall time for no_aba_contraction', wall1-wall0
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user