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Merge pull request #301 from AbdAmmar/dev-stable-tc-scf

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Dev stable tc scf
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AbdAmmar 2023-06-30 20:22:29 +02:00 committed by GitHub
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34 changed files with 4088 additions and 798 deletions
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84
src/ao_basis/aos_in_r.irp.f
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@ -65,46 +65,60 @@ double precision function primitive_value(i,j,r)
end
! ---
subroutine give_all_aos_at_r(r,aos_array)
implicit none
BEGIN_dOC
! input : r == r(1) = x and so on
!
! output : aos_array(i) = aos(i) evaluated in $\textbf{r}$
END_DOC
double precision, intent(in) :: r(3)
double precision, intent(out):: aos_array(ao_num)
subroutine give_all_aos_at_r(r, tmp_array)
integer :: power_ao(3)
integer :: i,j,k,l,m
double precision :: dx,dy,dz,r2
double precision :: dx2,dy2,dz2
double precision :: center_ao(3)
double precision :: beta
do i = 1, nucl_num
center_ao(1:3) = nucl_coord(i,1:3)
dx = (r(1) - center_ao(1))
dy = (r(2) - center_ao(2))
dz = (r(3) - center_ao(3))
r2 = dx*dx + dy*dy + dz*dz
do j = 1,Nucl_N_Aos(i)
k = Nucl_Aos_transposed(j,i) ! index of the ao in the ordered format
aos_array(k) = 0.d0
power_ao(1:3)= ao_power_ordered_transp_per_nucl(1:3,j,i)
dx2 = dx**power_ao(1)
dy2 = dy**power_ao(2)
dz2 = dz**power_ao(3)
do l = 1,ao_prim_num(k)
beta = ao_expo_ordered_transp_per_nucl(l,j,i)
if(dabs(beta*r2).gt.40.d0)cycle
aos_array(k)+= ao_coef_normalized_ordered_transp_per_nucl(l,j,i) * dexp(-beta*r2)
enddo
aos_array(k) = aos_array(k) * dx2 * dy2 * dz2
BEGIN_dOC
!
! input : r == r(1) = x and so on
!
! output : tmp_array(i) = aos(i) evaluated in $\textbf{r}$
!
END_DOC
implicit none
double precision, intent(in) :: r(3)
double precision, intent(out) :: tmp_array(ao_num)
integer :: p_ao(3)
integer :: i, j, k, l, m
double precision :: dx, dy, dz, r2
double precision :: dx2, dy2, dz2
double precision :: c_ao(3)
double precision :: beta
do i = 1, nucl_num
c_ao(1:3) = nucl_coord(i,1:3)
dx = r(1) - c_ao(1)
dy = r(2) - c_ao(2)
dz = r(3) - c_ao(3)
r2 = dx*dx + dy*dy + dz*dz
do j = 1, Nucl_N_Aos(i)
k = Nucl_Aos_transposed(j,i) ! index of the ao in the ordered format
p_ao(1:3) = ao_power_ordered_transp_per_nucl(1:3,j,i)
dx2 = dx**p_ao(1)
dy2 = dy**p_ao(2)
dz2 = dz**p_ao(3)
tmp_array(k) = 0.d0
do l = 1,ao_prim_num(k)
beta = ao_expo_ordered_transp_per_nucl(l,j,i)
if(dabs(beta*r2).gt.40.d0) cycle
tmp_array(k) += ao_coef_normalized_ordered_transp_per_nucl(l,j,i) * dexp(-beta*r2)
enddo
tmp_array(k) = tmp_array(k) * dx2 * dy2 * dz2
enddo
enddo
enddo
return
end
! ---
subroutine give_all_aos_and_grad_at_r(r,aos_array,aos_grad_array)
implicit none

38
src/ao_basis/aos_transp.irp.f
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@ -1,20 +1,28 @@
BEGIN_PROVIDER [ integer, Nucl_Aos_transposed, (N_AOs_max,nucl_num)]
implicit none
BEGIN_DOC
! List of AOs attached on each atom
END_DOC
integer :: i
integer, allocatable :: nucl_tmp(:)
allocate(nucl_tmp(nucl_num))
nucl_tmp = 0
Nucl_Aos = 0
do i = 1, ao_num
nucl_tmp(ao_nucl(i))+=1
Nucl_Aos_transposed(nucl_tmp(ao_nucl(i)),ao_nucl(i)) = i
enddo
deallocate(nucl_tmp)
! ---
BEGIN_PROVIDER [ integer, Nucl_Aos_transposed, (N_AOs_max,nucl_num)]
BEGIN_DOC
! List of AOs attached on each atom
END_DOC
implicit none
integer :: i
integer, allocatable :: nucl_tmp(:)
allocate(nucl_tmp(nucl_num))
nucl_tmp = 0
do i = 1, ao_num
nucl_tmp(ao_nucl(i)) += 1
Nucl_Aos_transposed(nucl_tmp(ao_nucl(i)),ao_nucl(i)) = i
enddo
deallocate(nucl_tmp)
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, ao_expo_ordered_transp_per_nucl, (ao_prim_num_max,N_AOs_max,nucl_num) ]
implicit none
integer :: i,j,k,l

14
src/ao_many_one_e_ints/listj1b.irp.f
View File

@ -62,6 +62,7 @@ END_PROVIDER
double precision :: tmp_cent_x, tmp_cent_y, tmp_cent_z
provide j1b_pen
provide j1b_pen_coef
List_all_comb_b2_coef = 0.d0
List_all_comb_b2_expo = 0.d0
@ -127,8 +128,8 @@ END_PROVIDER
List_all_comb_b2_expo( 1) = 0.d0
List_all_comb_b2_cent(1:3,1) = 0.d0
do i = 1, nucl_num
List_all_comb_b2_coef( i+1) = -1.d0
List_all_comb_b2_expo( i+1) = j1b_pen( i)
List_all_comb_b2_coef( i+1) = -1.d0 * j1b_pen_coef(i)
List_all_comb_b2_expo( i+1) = j1b_pen(i)
List_all_comb_b2_cent(1,i+1) = nucl_coord(i,1)
List_all_comb_b2_cent(2,i+1) = nucl_coord(i,2)
List_all_comb_b2_cent(3,i+1) = nucl_coord(i,3)
@ -225,6 +226,7 @@ END_PROVIDER
double precision :: dx, dy, dz, r2
provide j1b_pen
provide j1b_pen_coef
List_all_comb_b3_coef = 0.d0
List_all_comb_b3_expo = 0.d0
@ -296,8 +298,8 @@ END_PROVIDER
do i = 1, nucl_num
ii = ii + 1
List_all_comb_b3_coef( ii) = -2.d0
List_all_comb_b3_expo( ii) = j1b_pen( i)
List_all_comb_b3_coef( ii) = -2.d0 * j1b_pen_coef(i)
List_all_comb_b3_expo( ii) = j1b_pen(i)
List_all_comb_b3_cent(1,ii) = nucl_coord(i,1)
List_all_comb_b3_cent(2,ii) = nucl_coord(i,2)
List_all_comb_b3_cent(3,ii) = nucl_coord(i,3)
@ -305,7 +307,7 @@ END_PROVIDER
do i = 1, nucl_num
ii = ii + 1
List_all_comb_b3_coef( ii) = 1.d0
List_all_comb_b3_coef( ii) = 1.d0 * j1b_pen_coef(i) * j1b_pen_coef(i)
List_all_comb_b3_expo( ii) = 2.d0 * j1b_pen(i)
List_all_comb_b3_cent(1,ii) = nucl_coord(i,1)
List_all_comb_b3_cent(2,ii) = nucl_coord(i,2)
@ -337,7 +339,7 @@ END_PROVIDER
ii = ii + 1
! x 2 to avoid doing integrals twice
List_all_comb_b3_coef( ii) = 2.d0 * dexp(-tmp1*tmp2*tmp4*r2)
List_all_comb_b3_coef( ii) = 2.d0 * dexp(-tmp1*tmp2*tmp4*r2) * j1b_pen_coef(i) * j1b_pen_coef(j)
List_all_comb_b3_expo( ii) = tmp3
List_all_comb_b3_cent(1,ii) = tmp4 * (tmp1 * xi + tmp2 * xj)
List_all_comb_b3_cent(2,ii) = tmp4 * (tmp1 * yi + tmp2 * yj)

192
src/bi_ort_ints/bi_ort_ints.irp.f
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@ -18,10 +18,11 @@ program bi_ort_ints
! call test_3e
! call test_5idx
! call test_5idx2
!call test_4idx
call test_4idx2()
call test_5idx2
call test_5idx
call test_4idx()
call test_4idx_n4()
!call test_4idx2()
!call test_5idx2
!call test_5idx
end
subroutine test_5idx2
@ -211,13 +212,138 @@ end
! ---
subroutine test_4idx_n4()
implicit none
integer :: i, j, k, l
double precision :: accu, contrib, new, ref, thr
thr = 1d-10
PROVIDE three_e_4_idx_direct_bi_ort_old
PROVIDE three_e_4_idx_direct_bi_ort_n4
accu = 0.d0
do i = 1, mo_num
do j = 1, mo_num
do k = 1, mo_num
do l = 1, mo_num
new = three_e_4_idx_direct_bi_ort_n4 (l,k,j,i)
ref = three_e_4_idx_direct_bi_ort_old(l,k,j,i)
contrib = dabs(new - ref)
accu += contrib
if(contrib .gt. thr) then
print*, ' problem in three_e_4_idx_direct_bi_ort_n4'
print*, l, k, j, i
print*, ref, new, contrib
stop
endif
enddo
enddo
enddo
enddo
print*, ' accu on three_e_4_idx_direct_bi_ort_n4 = ', accu / dble(mo_num)**4
! ---
PROVIDE three_e_4_idx_exch13_bi_ort_old
PROVIDE three_e_4_idx_exch13_bi_ort_n4
accu = 0.d0
do i = 1, mo_num
do j = 1, mo_num
do k = 1, mo_num
do l = 1, mo_num
new = three_e_4_idx_exch13_bi_ort_n4 (l,k,j,i)
ref = three_e_4_idx_exch13_bi_ort_old(l,k,j,i)
contrib = dabs(new - ref)
accu += contrib
if(contrib .gt. thr) then
print*, ' problem in three_e_4_idx_exch13_bi_ort_n4'
print*, l, k, j, i
print*, ref, new, contrib
stop
endif
enddo
enddo
enddo
enddo
print*, ' accu on three_e_4_idx_exch13_bi_ort_n4 = ', accu / dble(mo_num)**4
! ---
PROVIDE three_e_4_idx_cycle_1_bi_ort_old
PROVIDE three_e_4_idx_cycle_1_bi_ort_n4
accu = 0.d0
do i = 1, mo_num
do j = 1, mo_num
do k = 1, mo_num
do l = 1, mo_num
new = three_e_4_idx_cycle_1_bi_ort_n4 (l,k,j,i)
ref = three_e_4_idx_cycle_1_bi_ort_old(l,k,j,i)
contrib = dabs(new - ref)
accu += contrib
if(contrib .gt. thr) then
print*, ' problem in three_e_4_idx_cycle_1_bi_ort_n4'
print*, l, k, j, i
print*, ref, new, contrib
stop
endif
enddo
enddo
enddo
enddo
print*, ' accu on three_e_4_idx_cycle_1_bi_ort_n4 = ', accu / dble(mo_num)**4
! ---
PROVIDE three_e_4_idx_exch23_bi_ort_old
PROVIDE three_e_4_idx_exch23_bi_ort_n4
accu = 0.d0
do i = 1, mo_num
do j = 1, mo_num
do k = 1, mo_num
do l = 1, mo_num
new = three_e_4_idx_exch23_bi_ort_n4 (l,k,j,i)
ref = three_e_4_idx_exch23_bi_ort_old(l,k,j,i)
contrib = dabs(new - ref)
accu += contrib
if(contrib .gt. thr) then
print*, ' problem in three_e_4_idx_exch23_bi_ort_n4'
print*, l, k, j, i
print*, ref, new, contrib
stop
endif
enddo
enddo
enddo
enddo
print*, ' accu on three_e_4_idx_exch23_bi_ort_n4 = ', accu / dble(mo_num)**4
! ---
return
end
! ---
subroutine test_4idx()
implicit none
integer :: i, j, k, l
double precision :: accu, contrib, new, ref, thr
thr = 1d-5
thr = 1d-10
PROVIDE three_e_4_idx_direct_bi_ort_old
PROVIDE three_e_4_idx_direct_bi_ort
@ -275,34 +401,6 @@ subroutine test_4idx()
! ---
! PROVIDE three_e_4_idx_exch12_bi_ort_old
! PROVIDE three_e_4_idx_exch12_bi_ort
!
! accu = 0.d0
! do i = 1, mo_num
! do j = 1, mo_num
! do k = 1, mo_num
! do l = 1, mo_num
!
! new = three_e_4_idx_exch12_bi_ort (l,k,j,i)
! ref = three_e_4_idx_exch12_bi_ort_old(l,k,j,i)
! contrib = dabs(new - ref)
! accu += contrib
! if(contrib .gt. thr) then
! print*, ' problem in three_e_4_idx_exch12_bi_ort'
! print*, l, k, j, i
! print*, ref, new, contrib
! stop
! endif
!
! enddo
! enddo
! enddo
! enddo
! print*, ' accu on three_e_4_idx_exch12_bi_ort = ', accu / dble(mo_num)**4
! ---
PROVIDE three_e_4_idx_cycle_1_bi_ort_old
PROVIDE three_e_4_idx_cycle_1_bi_ort
@ -331,34 +429,6 @@ subroutine test_4idx()
! ---
! PROVIDE three_e_4_idx_cycle_2_bi_ort_old
! PROVIDE three_e_4_idx_cycle_2_bi_ort
!
! accu = 0.d0
! do i = 1, mo_num
! do j = 1, mo_num
! do k = 1, mo_num
! do l = 1, mo_num
!
! new = three_e_4_idx_cycle_2_bi_ort (l,k,j,i)
! ref = three_e_4_idx_cycle_2_bi_ort_old(l,k,j,i)
! contrib = dabs(new - ref)
! accu += contrib
! if(contrib .gt. thr) then
! print*, ' problem in three_e_4_idx_cycle_2_bi_ort'
! print*, l, k, j, i
! print*, ref, new, contrib
! stop
! endif
!
! enddo
! enddo
! enddo
! enddo
! print*, ' accu on three_e_4_idx_cycle_2_bi_ort = ', accu / dble(mo_num)**4
! ---
PROVIDE three_e_4_idx_exch23_bi_ort_old
PROVIDE three_e_4_idx_exch23_bi_ort

2
src/bi_ort_ints/one_e_bi_ort.irp.f
View File

@ -6,7 +6,7 @@ BEGIN_PROVIDER [double precision, ao_one_e_integrals_tc_tot, (ao_num,ao_num)]
implicit none
integer :: i, j
ao_one_e_integrals_tc_tot = ao_one_e_integrals
ao_one_e_integrals_tc_tot = ao_one_e_integrals
!provide j1b_type

564
src/bi_ort_ints/three_body_ijmk.irp.f
View File

@ -3,9 +3,8 @@
BEGIN_PROVIDER [ double precision, three_e_4_idx_direct_bi_ort , (mo_num, mo_num, mo_num, mo_num)]
&BEGIN_PROVIDER [ double precision, three_e_4_idx_exch13_bi_ort , (mo_num, mo_num, mo_num, mo_num)]
&BEGIN_PROVIDER [ double precision, three_e_4_idx_exch23_bi_ort , (mo_num, mo_num, mo_num, mo_num)]
&BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_1_bi_ort, (mo_num, mo_num, mo_num, mo_num)]
!&BEGIN_PROVIDER [ double precision, three_e_4_idx_exch12_bi_ort , (mo_num, mo_num, mo_num, mo_num)]
!&BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_2_bi_ort, (mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC
!
@ -13,28 +12,25 @@
!
! three_e_4_idx_direct_bi_ort (m,j,k,i) = < m j k | -L | m j i > ::: notice that i is the RIGHT MO and k is the LEFT MO
! three_e_4_idx_exch13_bi_ort (m,j,k,i) = < m j k | -L | i j m > ::: notice that i is the RIGHT MO and k is the LEFT MO
! three_e_4_idx_exch12_bi_ort (m,j,k,i) = < m j k | -L | m i j > ::: notice that i is the RIGHT MO and k is the LEFT MO
! = three_e_4_idx_exch13_bi_ort (j,m,k,i)
! three_e_4_idx_exch23_bi_ort (m,j,k,i) = < m j k | -L | j m i > ::: notice that i is the RIGHT MO and k is the LEFT MO
! three_e_4_idx_cycle_1_bi_ort(m,j,k,i) = < m j k | -L | j i m > ::: notice that i is the RIGHT MO and k is the LEFT MO
! three_e_4_idx_cycle_2_bi_ort(m,j,k,i) = < m j k | -L | i m j > ::: notice that i is the RIGHT MO and k is the LEFT MO
! = three_e_4_idx_cycle_1_bi_ort(j,m,k,i)
!
! notice the -1 sign: in this way three_e_4_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
!
! three_e_4_idx_direct_bi_ort (m,j,k,i) : Lk Ri Imm Ijj + Lj Rj Imm Iki + Lm Rm Ijj Iki
! three_e_4_idx_exch13_bi_ort (m,j,k,i) : Lk Rm Imi Ijj + Lj Rj Imi Ikm + Lm Ri Ijj Ikm
! three_e_4_idx_exch23_bi_ort (m,j,k,i) : Lk Ri Imj Ijm + Lj Rm Imj Iki + Lm Rj Ijm Iki
! three_e_4_idx_cycle_1_bi_ort(m,j,k,i) : Lk Rm Imj Iji + Lj Ri Imj Ikm + Lm Rj Iji Ikm
!
END_DOC
implicit none
integer :: ipoint, i, j, k, l, m
integer :: ipoint, i, j, k, m, n
double precision :: wall1, wall0
double precision, allocatable :: tmp1(:,:,:,:), tmp2(:,:,:,:), tmp3(:,:,:,:)
double precision, allocatable :: tmp_4d(:,:,:,:)
double precision, allocatable :: tmp4(:,:,:)
double precision, allocatable :: tmp5(:,:)
double precision, allocatable :: tmp_3d(:,:,:)
double precision :: tmp_loc_1, tmp_loc_2
double precision, allocatable :: tmp1(:,:,:), tmp2(:,:,:)
double precision, allocatable :: tmp_2d(:,:)
double precision, allocatable :: tmp_aux_1(:,:,:), tmp_aux_2(:,:)
print *, ' Providing the three_e_4_idx_bi_ort ...'
call wall_time(wall0)
@ -42,324 +38,188 @@
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
allocate(tmp_4d(mo_num,mo_num,mo_num,mo_num))
allocate(tmp1(n_points_final_grid,3,mo_num,mo_num))
allocate(tmp2(n_points_final_grid,3,mo_num,mo_num))
allocate(tmp3(n_points_final_grid,3,mo_num,mo_num))
! to reduce the number of operations
allocate(tmp_aux_1(n_points_final_grid,4,mo_num))
allocate(tmp_aux_2(n_points_final_grid,mo_num))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, l, ipoint) &
!$OMP PRIVATE (n, ipoint) &
!$OMP SHARED (mo_num, n_points_final_grid, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
!$OMP tmp1, tmp2, tmp3)
!$OMP DO COLLAPSE(2)
do i = 1, mo_num
do l = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp1(ipoint,1,l,i) = int2_grad1_u12_bimo_t(ipoint,1,l,l) * mos_l_in_r_array_transp(ipoint,i) * final_weight_at_r_vector(ipoint)
tmp1(ipoint,2,l,i) = int2_grad1_u12_bimo_t(ipoint,2,l,l) * mos_l_in_r_array_transp(ipoint,i) * final_weight_at_r_vector(ipoint)
tmp1(ipoint,3,l,i) = int2_grad1_u12_bimo_t(ipoint,3,l,l) * mos_l_in_r_array_transp(ipoint,i) * final_weight_at_r_vector(ipoint)
tmp2(ipoint,1,l,i) = int2_grad1_u12_bimo_t(ipoint,1,l,l) * mos_r_in_r_array_transp(ipoint,i)
tmp2(ipoint,2,l,i) = int2_grad1_u12_bimo_t(ipoint,2,l,l) * mos_r_in_r_array_transp(ipoint,i)
tmp2(ipoint,3,l,i) = int2_grad1_u12_bimo_t(ipoint,3,l,l) * mos_r_in_r_array_transp(ipoint,i)
tmp3(ipoint,1,l,i) = int2_grad1_u12_bimo_t(ipoint,1,l,i) * mos_r_in_r_array_transp(ipoint,l)
tmp3(ipoint,2,l,i) = int2_grad1_u12_bimo_t(ipoint,2,l,i) * mos_r_in_r_array_transp(ipoint,l)
tmp3(ipoint,3,l,i) = int2_grad1_u12_bimo_t(ipoint,3,l,i) * mos_r_in_r_array_transp(ipoint,l)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0 &
, tmp1, 3*n_points_final_grid, tmp2, 3*n_points_final_grid &
, 0.d0, tmp_4d, mo_num*mo_num)
!$OMP PARALLEL DO PRIVATE(i,j,k,m)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do m = 1, mo_num
three_e_4_idx_direct_bi_ort(m,j,k,i) = -tmp_4d(m,k,j,i)
enddo
enddo
enddo
enddo
!$OMP END PARALLEL DO
call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0 &
, tmp3, 3*n_points_final_grid, tmp1, 3*n_points_final_grid &
, 0.d0, tmp_4d, mo_num*mo_num)
deallocate(tmp1)
!$OMP PARALLEL DO PRIVATE(i,j,k,m)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do m = 1, mo_num
three_e_4_idx_exch13_bi_ort(m,j,k,i) = -tmp_4d(m,i,j,k)
enddo
enddo
enddo
enddo
!$OMP END PARALLEL DO
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, l, ipoint) &
!$OMP SHARED (mo_num, n_points_final_grid, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
!$OMP tmp1)
!$OMP DO COLLAPSE(2)
do i = 1, mo_num
do l = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp1(ipoint,1,l,i) = int2_grad1_u12_bimo_t(ipoint,1,i,l) * mos_l_in_r_array_transp(ipoint,l) * final_weight_at_r_vector(ipoint)
tmp1(ipoint,2,l,i) = int2_grad1_u12_bimo_t(ipoint,2,i,l) * mos_l_in_r_array_transp(ipoint,l) * final_weight_at_r_vector(ipoint)
tmp1(ipoint,3,l,i) = int2_grad1_u12_bimo_t(ipoint,3,i,l) * mos_l_in_r_array_transp(ipoint,l) * final_weight_at_r_vector(ipoint)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0 &
, tmp1, 3*n_points_final_grid, tmp2, 3*n_points_final_grid &
, 0.d0, tmp_4d, mo_num*mo_num)
deallocate(tmp2)
!$OMP PARALLEL DO PRIVATE(i,j,k,m)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do m = 1, mo_num
three_e_4_idx_exch13_bi_ort(m,j,k,i) = three_e_4_idx_exch13_bi_ort(m,j,k,i) - tmp_4d(m,k,j,i)
enddo
enddo
enddo
enddo
!$OMP END PARALLEL DO
call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0 &
, tmp1, 3*n_points_final_grid, tmp3, 3*n_points_final_grid &
, 0.d0, tmp_4d, mo_num*mo_num)
deallocate(tmp3)
!$OMP PARALLEL DO PRIVATE(i,j,k,m)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do m = 1, mo_num
three_e_4_idx_cycle_1_bi_ort(m,j,k,i) = -tmp_4d(m,k,j,i)
enddo
enddo
enddo
enddo
!$OMP END PARALLEL DO
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, l, ipoint) &
!$OMP SHARED (mo_num, n_points_final_grid, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
!$OMP tmp1)
!$OMP DO COLLAPSE(2)
do i = 1, mo_num
do l = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp1(ipoint,1,l,i) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,l,l) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
tmp1(ipoint,2,l,i) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,l,l) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
tmp1(ipoint,3,l,i) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,l,l) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0 &
, tmp1, 3*n_points_final_grid, int2_grad1_u12_bimo_t, 3*n_points_final_grid &
, 0.d0, tmp_4d, mo_num*mo_num)
deallocate(tmp1)
!$OMP PARALLEL DO PRIVATE(i,j,k,m)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do m = 1, mo_num
three_e_4_idx_direct_bi_ort(m,j,k,i) = three_e_4_idx_direct_bi_ort(m,j,k,i) - tmp_4d(m,j,k,i) - tmp_4d(j,m,k,i)
enddo
enddo
enddo
enddo
!$OMP END PARALLEL DO
deallocate(tmp_4d)
allocate(tmp_3d(mo_num,mo_num,mo_num))
allocate(tmp5(n_points_final_grid,mo_num))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, ipoint) &
!$OMP SHARED (mo_num, n_points_final_grid, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP final_weight_at_r_vector, &
!$OMP tmp5)
!$OMP tmp_aux_1, tmp_aux_2)
!$OMP DO
do i = 1, mo_num
do n = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp5(ipoint,i) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
tmp_aux_1(ipoint,1,n) = int2_grad1_u12_bimo_t(ipoint,1,n,n) * final_weight_at_r_vector(ipoint)
tmp_aux_1(ipoint,2,n) = int2_grad1_u12_bimo_t(ipoint,2,n,n) * final_weight_at_r_vector(ipoint)
tmp_aux_1(ipoint,3,n) = int2_grad1_u12_bimo_t(ipoint,3,n,n) * final_weight_at_r_vector(ipoint)
tmp_aux_1(ipoint,4,n) = mos_l_in_r_array_transp(ipoint,n) * mos_r_in_r_array_transp(ipoint,n) * final_weight_at_r_vector(ipoint)
tmp_aux_2(ipoint,n) = mos_l_in_r_array_transp(ipoint,n) * mos_r_in_r_array_transp(ipoint,n)
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
allocate(tmp_2d(mo_num,mo_num))
allocate(tmp1(n_points_final_grid,4,mo_num))
allocate(tmp2(n_points_final_grid,4,mo_num))
allocate(tmp4(n_points_final_grid,mo_num,mo_num))
do m = 1, mo_num
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, k, ipoint) &
!$OMP SHARED (mo_num, n_points_final_grid, m, &
!$OMP int2_grad1_u12_bimo_t, &
!$OMP tmp4)
!$OMP DO COLLAPSE(2)
! loops approach to break the O(N^4) scaling in memory
do k = 1, mo_num
do i = 1, mo_num
do k = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp4(ipoint,k,i) = int2_grad1_u12_bimo_t(ipoint,1,k,m) * int2_grad1_u12_bimo_t(ipoint,1,m,i) &
+ int2_grad1_u12_bimo_t(ipoint,2,k,m) * int2_grad1_u12_bimo_t(ipoint,2,m,i) &
+ int2_grad1_u12_bimo_t(ipoint,3,k,m) * int2_grad1_u12_bimo_t(ipoint,3,m,i)
enddo
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (n, ipoint, tmp_loc_1, tmp_loc_2) &
!$OMP SHARED (mo_num, n_points_final_grid, i, k, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
!$OMP tmp_aux_2, tmp1)
!$OMP DO
do n = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp_loc_1 = mos_l_in_r_array_transp(ipoint,k) * mos_r_in_r_array_transp(ipoint,i)
tmp_loc_2 = tmp_aux_2(ipoint,n)
tmp1(ipoint,1,n) = int2_grad1_u12_bimo_t(ipoint,1,n,n) * tmp_loc_1 + int2_grad1_u12_bimo_t(ipoint,1,k,i) * tmp_loc_2
tmp1(ipoint,2,n) = int2_grad1_u12_bimo_t(ipoint,2,n,n) * tmp_loc_1 + int2_grad1_u12_bimo_t(ipoint,2,k,i) * tmp_loc_2
tmp1(ipoint,3,n) = int2_grad1_u12_bimo_t(ipoint,3,n,n) * tmp_loc_1 + int2_grad1_u12_bimo_t(ipoint,3,k,i) * tmp_loc_2
tmp1(ipoint,4,n) = int2_grad1_u12_bimo_t(ipoint,1,n,n) * int2_grad1_u12_bimo_t(ipoint,1,k,i) &
+ int2_grad1_u12_bimo_t(ipoint,2,n,n) * int2_grad1_u12_bimo_t(ipoint,2,k,i) &
+ int2_grad1_u12_bimo_t(ipoint,3,n,n) * int2_grad1_u12_bimo_t(ipoint,3,k,i)
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemm( 'T', 'N', mo_num, mo_num*mo_num, n_points_final_grid, 1.d0 &
, tmp5, n_points_final_grid, tmp4, n_points_final_grid &
, 0.d0, tmp_3d, mo_num)
call dgemm( 'T', 'N', mo_num, mo_num, 4*n_points_final_grid, 1.d0 &
, tmp_aux_1(1,1,1), 4*n_points_final_grid, tmp1(1,1,1), 4*n_points_final_grid &
, 0.d0, tmp_2d(1,1), mo_num)
!$OMP PARALLEL DO PRIVATE(i,j,k)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
three_e_4_idx_exch13_bi_ort(m,j,k,i) = three_e_4_idx_exch13_bi_ort(m,j,k,i) - tmp_3d(j,k,i)
enddo
enddo
enddo
!$OMP END PARALLEL DO
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (j, k, ipoint) &
!$OMP SHARED (mo_num, n_points_final_grid, m, &
!$OMP mos_l_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
!$OMP tmp4)
!$OMP DO COLLAPSE(2)
do k = 1, mo_num
do j = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp4(ipoint,j,k) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,j) &
* ( int2_grad1_u12_bimo_t(ipoint,1,m,j) * int2_grad1_u12_bimo_t(ipoint,1,k,m) &
+ int2_grad1_u12_bimo_t(ipoint,2,m,j) * int2_grad1_u12_bimo_t(ipoint,2,k,m) &
+ int2_grad1_u12_bimo_t(ipoint,3,m,j) * int2_grad1_u12_bimo_t(ipoint,3,k,m) )
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemm( 'T', 'N', mo_num*mo_num, mo_num, n_points_final_grid, 1.d0 &
, tmp4, n_points_final_grid, mos_r_in_r_array_transp, n_points_final_grid &
, 0.d0, tmp_3d, mo_num*mo_num)
!$OMP PARALLEL DO PRIVATE(i,j,k)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
three_e_4_idx_cycle_1_bi_ort(m,j,k,i) = three_e_4_idx_cycle_1_bi_ort(m,j,k,i) - tmp_3d(j,k,i)
enddo
enddo
enddo
!$OMP END PARALLEL DO
enddo
deallocate(tmp5)
deallocate(tmp_3d)
do i = 1, mo_num
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (m, j, ipoint) &
!$OMP SHARED (mo_num, n_points_final_grid, i, &
!$OMP mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
!$OMP tmp4)
!$OMP DO COLLAPSE(2)
!$OMP PARALLEL DO PRIVATE(j,m)
do j = 1, mo_num
do m = 1, mo_num
do ipoint = 1, n_points_final_grid
three_e_4_idx_direct_bi_ort(m,j,k,i) = -tmp_2d(m,j)
enddo
enddo
!$OMP END PARALLEL DO
tmp4(ipoint,m,j) = final_weight_at_r_vector(ipoint) * mos_r_in_r_array_transp(ipoint,m) &
* ( int2_grad1_u12_bimo_t(ipoint,1,m,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) &
+ int2_grad1_u12_bimo_t(ipoint,2,m,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) &
+ int2_grad1_u12_bimo_t(ipoint,3,m,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i) )
enddo
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (n, ipoint, tmp_loc_1, tmp_loc_2) &
!$OMP SHARED (mo_num, n_points_final_grid, i, k, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
!$OMP tmp1, tmp2)
!$OMP DO
do n = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp_loc_1 = mos_l_in_r_array_transp(ipoint,k) * mos_r_in_r_array_transp(ipoint,n)
tmp_loc_2 = mos_l_in_r_array_transp(ipoint,n) * mos_r_in_r_array_transp(ipoint,i)
tmp1(ipoint,1,n) = int2_grad1_u12_bimo_t(ipoint,1,n,i) * tmp_loc_1 + int2_grad1_u12_bimo_t(ipoint,1,k,n) * tmp_loc_2
tmp1(ipoint,2,n) = int2_grad1_u12_bimo_t(ipoint,2,n,i) * tmp_loc_1 + int2_grad1_u12_bimo_t(ipoint,2,k,n) * tmp_loc_2
tmp1(ipoint,3,n) = int2_grad1_u12_bimo_t(ipoint,3,n,i) * tmp_loc_1 + int2_grad1_u12_bimo_t(ipoint,3,k,n) * tmp_loc_2
tmp1(ipoint,4,n) = int2_grad1_u12_bimo_t(ipoint,1,n,i) * int2_grad1_u12_bimo_t(ipoint,1,k,n) &
+ int2_grad1_u12_bimo_t(ipoint,2,n,i) * int2_grad1_u12_bimo_t(ipoint,2,k,n) &
+ int2_grad1_u12_bimo_t(ipoint,3,n,i) * int2_grad1_u12_bimo_t(ipoint,3,k,n)
tmp2(ipoint,1,n) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,n)
tmp2(ipoint,2,n) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,n)
tmp2(ipoint,3,n) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,n)
tmp2(ipoint,4,n) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,n)
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemm( 'T', 'N', mo_num*mo_num, mo_num, n_points_final_grid, -1.d0 &
, tmp4, n_points_final_grid, mos_l_in_r_array_transp, n_points_final_grid &
, 1.d0, three_e_4_idx_cycle_1_bi_ort(1,1,1,i), mo_num*mo_num)
call dgemm( 'T', 'N', mo_num, mo_num, 4*n_points_final_grid, 1.d0 &
, tmp1(1,1,1), 4*n_points_final_grid, tmp_aux_1(1,1,1), 4*n_points_final_grid &
, 0.d0, tmp_2d(1,1), mo_num)
enddo
!$OMP PARALLEL DO PRIVATE(j,m)
do j = 1, mo_num
do m = 1, mo_num
three_e_4_idx_exch13_bi_ort(m,j,k,i) = -tmp_2d(m,j)
enddo
enddo
!$OMP END PARALLEL DO
deallocate(tmp4)
call dgemm( 'T', 'N', mo_num, mo_num, 4*n_points_final_grid, 1.d0 &
, tmp1(1,1,1), 4*n_points_final_grid, tmp2(1,1,1), 4*n_points_final_grid &
, 0.d0, tmp_2d(1,1), mo_num)
!$OMP PARALLEL DO PRIVATE(j,m)
do j = 1, mo_num
do m = 1, mo_num
three_e_4_idx_cycle_1_bi_ort(m,i,k,j) = -tmp_2d(m,j)
enddo
enddo
!$OMP END PARALLEL DO
! !$OMP PARALLEL DO PRIVATE(i,j,k,m)
! do i = 1, mo_num
! do k = 1, mo_num
! do j = 1, mo_num
! do m = 1, mo_num
! three_e_4_idx_exch12_bi_ort (m,j,k,i) = three_e_4_idx_exch13_bi_ort (j,m,k,i)
! three_e_4_idx_cycle_2_bi_ort(m,j,k,i) = three_e_4_idx_cycle_1_bi_ort(j,m,k,i)
! enddo
! enddo
! enddo
! enddo
! !$OMP END PARALLEL DO
enddo ! i
do j = 1, mo_num
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (n, ipoint, tmp_loc_1, tmp_loc_2) &
!$OMP SHARED (mo_num, n_points_final_grid, j, k, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
!$OMP tmp1, tmp2)
!$OMP DO
do n = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp_loc_1 = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,j) * mos_r_in_r_array_transp(ipoint,n)
tmp_loc_2 = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,n) * mos_r_in_r_array_transp(ipoint,j)
tmp1(ipoint,1,n) = int2_grad1_u12_bimo_t(ipoint,1,n,j) * tmp_loc_1 + int2_grad1_u12_bimo_t(ipoint,1,j,n) * tmp_loc_2
tmp1(ipoint,2,n) = int2_grad1_u12_bimo_t(ipoint,2,n,j) * tmp_loc_1 + int2_grad1_u12_bimo_t(ipoint,2,j,n) * tmp_loc_2
tmp1(ipoint,3,n) = int2_grad1_u12_bimo_t(ipoint,3,n,j) * tmp_loc_1 + int2_grad1_u12_bimo_t(ipoint,3,j,n) * tmp_loc_2
tmp1(ipoint,4,n) = int2_grad1_u12_bimo_t(ipoint,1,n,j) * int2_grad1_u12_bimo_t(ipoint,1,j,n) &
+ int2_grad1_u12_bimo_t(ipoint,2,n,j) * int2_grad1_u12_bimo_t(ipoint,2,j,n) &
+ int2_grad1_u12_bimo_t(ipoint,3,n,j) * int2_grad1_u12_bimo_t(ipoint,3,j,n)
tmp2(ipoint,1,n) = int2_grad1_u12_bimo_t(ipoint,1,k,n)
tmp2(ipoint,2,n) = int2_grad1_u12_bimo_t(ipoint,2,k,n)
tmp2(ipoint,3,n) = int2_grad1_u12_bimo_t(ipoint,3,k,n)
tmp2(ipoint,4,n) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,k) * mos_r_in_r_array_transp(ipoint,n)
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemm( 'T', 'N', mo_num, mo_num, 4*n_points_final_grid, 1.d0 &
, tmp1(1,1,1), 4*n_points_final_grid, tmp2(1,1,1), 4*n_points_final_grid &
, 0.d0, tmp_2d(1,1), mo_num)
!$OMP PARALLEL DO PRIVATE(i,m)
do i = 1, mo_num
do m = 1, mo_num
three_e_4_idx_exch23_bi_ort(m,j,k,i) = -tmp_2d(m,i)
enddo
enddo
!$OMP END PARALLEL DO
enddo ! j
enddo !k
deallocate(tmp_2d)
deallocate(tmp1)
deallocate(tmp2)
deallocate(tmp_aux_1)
deallocate(tmp_aux_2)
call wall_time(wall1)
@ -370,115 +230,3 @@ END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, three_e_4_idx_exch23_bi_ort , (mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC
!
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF SINGLE EXCITATIONS AND BI ORTHO MOs
!
! three_e_4_idx_exch23_bi_ort (m,j,k,i) = < m j k | -L | j m i > ::: notice that i is the RIGHT MO and k is the LEFT MO
!
! notice the -1 sign: in this way three_e_4_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
!
! three_e_4_idx_exch23_bi_ort (m,j,k,i) : Lk Ri Imj Ijm + Lj Rm Imj Iki + Lm Rj Ijm Iki
!
END_DOC
implicit none
integer :: i, j, k, l, m, ipoint
double precision :: wall1, wall0
double precision, allocatable :: tmp1(:,:,:,:), tmp_4d(:,:,:,:)
double precision, allocatable :: tmp5(:,:,:), tmp6(:,:,:)
print *, ' Providing the three_e_4_idx_exch23_bi_ort ...'
call wall_time(wall0)
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
allocate(tmp5(n_points_final_grid,mo_num,mo_num))
allocate(tmp6(n_points_final_grid,mo_num,mo_num))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, l, ipoint) &
!$OMP SHARED (mo_num, n_points_final_grid, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
!$OMP tmp5, tmp6)
!$OMP DO COLLAPSE(2)
do i = 1, mo_num
do l = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp5(ipoint,l,i) = int2_grad1_u12_bimo_t(ipoint,1,l,i) * int2_grad1_u12_bimo_t(ipoint,1,i,l) &
+ int2_grad1_u12_bimo_t(ipoint,2,l,i) * int2_grad1_u12_bimo_t(ipoint,2,i,l) &
+ int2_grad1_u12_bimo_t(ipoint,3,l,i) * int2_grad1_u12_bimo_t(ipoint,3,i,l)
tmp6(ipoint,l,i) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,l) * mos_r_in_r_array_transp(ipoint,i)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, n_points_final_grid, -1.d0 &
, tmp5, n_points_final_grid, tmp6, n_points_final_grid &
, 0.d0, three_e_4_idx_exch23_bi_ort, mo_num*mo_num)
deallocate(tmp5)
deallocate(tmp6)
allocate(tmp_4d(mo_num,mo_num,mo_num,mo_num))
allocate(tmp1(n_points_final_grid,3,mo_num,mo_num))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, l, ipoint) &
!$OMP SHARED (mo_num, n_points_final_grid, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
!$OMP tmp1)
!$OMP DO COLLAPSE(2)
do i = 1, mo_num
do l = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp1(ipoint,1,l,i) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,l,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,l)
tmp1(ipoint,2,l,i) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,l,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,l)
tmp1(ipoint,3,l,i) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,l,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,l)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0 &
, tmp1, 3*n_points_final_grid, int2_grad1_u12_bimo_t, 3*n_points_final_grid &
, 0.d0, tmp_4d, mo_num*mo_num)
deallocate(tmp1)
!$OMP PARALLEL DO PRIVATE(i,j,k,m)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do m = 1, mo_num
three_e_4_idx_exch23_bi_ort(m,j,k,i) = three_e_4_idx_exch23_bi_ort(m,j,k,i) - tmp_4d(m,j,k,i) - tmp_4d(j,m,k,i)
enddo
enddo
enddo
enddo
!$OMP END PARALLEL DO
deallocate(tmp_4d)
call wall_time(wall1)
print *, ' wall time for three_e_4_idx_exch23_bi_ort', wall1 - wall0
call print_memory_usage()
END_PROVIDER
! ---

486
src/bi_ort_ints/three_body_ijmk_n4.irp.f Normal file
View File

@ -0,0 +1,486 @@
! ---
BEGIN_PROVIDER [ double precision, three_e_4_idx_direct_bi_ort_n4 , (mo_num, mo_num, mo_num, mo_num)]
&BEGIN_PROVIDER [ double precision, three_e_4_idx_exch13_bi_ort_n4 , (mo_num, mo_num, mo_num, mo_num)]
&BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_1_bi_ort_n4, (mo_num, mo_num, mo_num, mo_num)]
!&BEGIN_PROVIDER [ double precision, three_e_4_idx_exch12_bi_ort_n4, (mo_num, mo_num, mo_num, mo_num)]
!&BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_2_bi_ort_n4, (mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC
!
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF SINGLE EXCITATIONS AND BI ORTHO MOs
!
! three_e_4_idx_direct_bi_ort_n4 (m,j,k,i) = < m j k | -L | m j i > ::: notice that i is the RIGHT MO and k is the LEFT MO
! three_e_4_idx_exch13_bi_ort_n4 (m,j,k,i) = < m j k | -L | i j m > ::: notice that i is the RIGHT MO and k is the LEFT MO
! three_e_4_idx_exch12_bi_ort_n4 (m,j,k,i) = < m j k | -L | m i j > ::: notice that i is the RIGHT MO and k is the LEFT MO
! = three_e_4_idx_exch13_bi_ort_n4 (j,m,k,i)
! three_e_4_idx_cycle_1_bi_ort_n4(m,j,k,i) = < m j k | -L | j i m > ::: notice that i is the RIGHT MO and k is the LEFT MO
! three_e_4_idx_cycle_2_bi_ort_n4(m,j,k,i) = < m j k | -L | i m j > ::: notice that i is the RIGHT MO and k is the LEFT MO
! = three_e_4_idx_cycle_1_bi_ort_n4(j,m,k,i)
!
! notice the -1 sign: in this way three_e_4_idx_direct_bi_ort_n4 can be directly used to compute Slater rules with a + sign
!
! three_e_4_idx_direct_bi_ort_n4 (m,j,k,i) : Lk Ri Imm Ijj + Lj Rj Imm Iki + Lm Rm Ijj Iki
! three_e_4_idx_exch13_bi_ort_n4 (m,j,k,i) : Lk Rm Imi Ijj + Lj Rj Imi Ikm + Lm Ri Ijj Ikm
! three_e_4_idx_cycle_1_bi_ort_n4(m,j,k,i) : Lk Rm Imj Iji + Lj Ri Imj Ikm + Lm Rj Iji Ikm
!
END_DOC
implicit none
integer :: ipoint, i, j, k, l, m
double precision :: wall1, wall0
double precision, allocatable :: tmp1(:,:,:,:), tmp2(:,:,:,:), tmp3(:,:,:,:)
double precision, allocatable :: tmp_4d(:,:,:,:)
double precision, allocatable :: tmp4(:,:,:)
double precision, allocatable :: tmp5(:,:)
double precision, allocatable :: tmp_3d(:,:,:)
print *, ' Providing the O(N^4) three_e_4_idx_bi_ort ...'
call wall_time(wall0)
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
allocate(tmp_4d(mo_num,mo_num,mo_num,mo_num))
allocate(tmp1(n_points_final_grid,3,mo_num,mo_num))
allocate(tmp2(n_points_final_grid,3,mo_num,mo_num))
allocate(tmp3(n_points_final_grid,3,mo_num,mo_num))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, l, ipoint) &
!$OMP SHARED (mo_num, n_points_final_grid, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
!$OMP tmp1, tmp2, tmp3)
!$OMP DO COLLAPSE(2)
do i = 1, mo_num
do l = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp1(ipoint,1,l,i) = int2_grad1_u12_bimo_t(ipoint,1,l,l) * mos_l_in_r_array_transp(ipoint,i) * final_weight_at_r_vector(ipoint)
tmp1(ipoint,2,l,i) = int2_grad1_u12_bimo_t(ipoint,2,l,l) * mos_l_in_r_array_transp(ipoint,i) * final_weight_at_r_vector(ipoint)
tmp1(ipoint,3,l,i) = int2_grad1_u12_bimo_t(ipoint,3,l,l) * mos_l_in_r_array_transp(ipoint,i) * final_weight_at_r_vector(ipoint)
tmp2(ipoint,1,l,i) = int2_grad1_u12_bimo_t(ipoint,1,l,l) * mos_r_in_r_array_transp(ipoint,i)
tmp2(ipoint,2,l,i) = int2_grad1_u12_bimo_t(ipoint,2,l,l) * mos_r_in_r_array_transp(ipoint,i)
tmp2(ipoint,3,l,i) = int2_grad1_u12_bimo_t(ipoint,3,l,l) * mos_r_in_r_array_transp(ipoint,i)
tmp3(ipoint,1,l,i) = int2_grad1_u12_bimo_t(ipoint,1,l,i) * mos_r_in_r_array_transp(ipoint,l)
tmp3(ipoint,2,l,i) = int2_grad1_u12_bimo_t(ipoint,2,l,i) * mos_r_in_r_array_transp(ipoint,l)
tmp3(ipoint,3,l,i) = int2_grad1_u12_bimo_t(ipoint,3,l,i) * mos_r_in_r_array_transp(ipoint,l)
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 &
, tmp1(1,1,1,1), 3*n_points_final_grid, tmp2(1,1,1,1), 3*n_points_final_grid &
, 0.d0, tmp_4d(1,1,1,1), mo_num*mo_num)
!$OMP PARALLEL DO PRIVATE(i,j,k,m)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do m = 1, mo_num
three_e_4_idx_direct_bi_ort_n4(m,j,k,i) = -tmp_4d(m,k,j,i)
enddo
enddo
enddo
enddo
!$OMP END PARALLEL DO
call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0 &
, tmp3(1,1,1,1), 3*n_points_final_grid, tmp1(1,1,1,1), 3*n_points_final_grid &
, 0.d0, tmp_4d(1,1,1,1), mo_num*mo_num)
!$OMP PARALLEL DO PRIVATE(i,j,k,m)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do m = 1, mo_num
three_e_4_idx_exch13_bi_ort_n4(m,j,k,i) = -tmp_4d(m,i,j,k)
enddo
enddo
enddo
enddo
!$OMP END PARALLEL DO
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, l, ipoint) &
!$OMP SHARED (mo_num, n_points_final_grid, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
!$OMP tmp1)
!$OMP DO COLLAPSE(2)
do i = 1, mo_num
do l = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp1(ipoint,1,l,i) = int2_grad1_u12_bimo_t(ipoint,1,i,l) * mos_l_in_r_array_transp(ipoint,l) * final_weight_at_r_vector(ipoint)
tmp1(ipoint,2,l,i) = int2_grad1_u12_bimo_t(ipoint,2,i,l) * mos_l_in_r_array_transp(ipoint,l) * final_weight_at_r_vector(ipoint)
tmp1(ipoint,3,l,i) = int2_grad1_u12_bimo_t(ipoint,3,i,l) * mos_l_in_r_array_transp(ipoint,l) * final_weight_at_r_vector(ipoint)
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 &
, tmp1(1,1,1,1), 3*n_points_final_grid, tmp2(1,1,1,1), 3*n_points_final_grid &
, 0.d0, tmp_4d(1,1,1,1), mo_num*mo_num)
deallocate(tmp2)
!$OMP PARALLEL DO PRIVATE(i,j,k,m)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do m = 1, mo_num
three_e_4_idx_exch13_bi_ort_n4(m,j,k,i) = three_e_4_idx_exch13_bi_ort_n4(m,j,k,i) - tmp_4d(m,k,j,i)
enddo
enddo
enddo
enddo
!$OMP END PARALLEL DO
call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0 &
, tmp1(1,1,1,1), 3*n_points_final_grid, tmp3(1,1,1,1), 3*n_points_final_grid &
, 0.d0, tmp_4d(1,1,1,1), mo_num*mo_num)
deallocate(tmp3)
!$OMP PARALLEL DO PRIVATE(i,j,k,m)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do m = 1, mo_num
three_e_4_idx_cycle_1_bi_ort_n4(m,j,k,i) = -tmp_4d(m,k,j,i)
enddo
enddo
enddo
enddo
!$OMP END PARALLEL DO
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, l, ipoint) &
!$OMP SHARED (mo_num, n_points_final_grid, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
!$OMP tmp1)
!$OMP DO COLLAPSE(2)
do i = 1, mo_num
do l = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp1(ipoint,1,l,i) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,l,l) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
tmp1(ipoint,2,l,i) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,l,l) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
tmp1(ipoint,3,l,i) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,l,l) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
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 &
, tmp1(1,1,1,1), 3*n_points_final_grid, int2_grad1_u12_bimo_t(1,1,1,1), 3*n_points_final_grid &
, 0.d0, tmp_4d(1,1,1,1), mo_num*mo_num)
deallocate(tmp1)
!$OMP PARALLEL DO PRIVATE(i,j,k,m)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do m = 1, mo_num
three_e_4_idx_direct_bi_ort_n4(m,j,k,i) = three_e_4_idx_direct_bi_ort_n4(m,j,k,i) - tmp_4d(m,j,k,i) - tmp_4d(j,m,k,i)
enddo
enddo
enddo
enddo
!$OMP END PARALLEL DO
deallocate(tmp_4d)
allocate(tmp_3d(mo_num,mo_num,mo_num))
allocate(tmp5(n_points_final_grid,mo_num))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, ipoint) &
!$OMP SHARED (mo_num, n_points_final_grid, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP final_weight_at_r_vector, &
!$OMP tmp5)
!$OMP DO
do i = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp5(ipoint,i) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
allocate(tmp4(n_points_final_grid,mo_num,mo_num))
do m = 1, mo_num
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, k, ipoint) &
!$OMP SHARED (mo_num, n_points_final_grid, m, &
!$OMP int2_grad1_u12_bimo_t, &
!$OMP tmp4)
!$OMP DO COLLAPSE(2)
do i = 1, mo_num
do k = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp4(ipoint,k,i) = int2_grad1_u12_bimo_t(ipoint,1,k,m) * int2_grad1_u12_bimo_t(ipoint,1,m,i) &
+ int2_grad1_u12_bimo_t(ipoint,2,k,m) * int2_grad1_u12_bimo_t(ipoint,2,m,i) &
+ int2_grad1_u12_bimo_t(ipoint,3,k,m) * int2_grad1_u12_bimo_t(ipoint,3,m,i)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemm( 'T', 'N', mo_num, mo_num*mo_num, n_points_final_grid, 1.d0 &
, tmp5(1,1), n_points_final_grid, tmp4(1,1,1), n_points_final_grid &
, 0.d0, tmp_3d(1,1,1), mo_num)
!$OMP PARALLEL DO PRIVATE(i,j,k)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
three_e_4_idx_exch13_bi_ort_n4(m,j,k,i) = three_e_4_idx_exch13_bi_ort_n4(m,j,k,i) - tmp_3d(j,k,i)
enddo
enddo
enddo
!$OMP END PARALLEL DO
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (j, k, ipoint) &
!$OMP SHARED (mo_num, n_points_final_grid, m, &
!$OMP mos_l_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
!$OMP tmp4)
!$OMP DO COLLAPSE(2)
do k = 1, mo_num
do j = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp4(ipoint,j,k) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,j) &
* ( int2_grad1_u12_bimo_t(ipoint,1,m,j) * int2_grad1_u12_bimo_t(ipoint,1,k,m) &
+ int2_grad1_u12_bimo_t(ipoint,2,m,j) * int2_grad1_u12_bimo_t(ipoint,2,k,m) &
+ int2_grad1_u12_bimo_t(ipoint,3,m,j) * int2_grad1_u12_bimo_t(ipoint,3,k,m) )
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemm( 'T', 'N', mo_num*mo_num, mo_num, n_points_final_grid, 1.d0 &
, tmp4(1,1,1), n_points_final_grid, mos_r_in_r_array_transp(1,1), n_points_final_grid &
, 0.d0, tmp_3d(1,1,1), mo_num*mo_num)
!$OMP PARALLEL DO PRIVATE(i,j,k)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
three_e_4_idx_cycle_1_bi_ort_n4(m,j,k,i) = three_e_4_idx_cycle_1_bi_ort_n4(m,j,k,i) - tmp_3d(j,k,i)
enddo
enddo
enddo
!$OMP END PARALLEL DO
enddo
deallocate(tmp5)
deallocate(tmp_3d)
do i = 1, mo_num
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (m, j, ipoint) &
!$OMP SHARED (mo_num, n_points_final_grid, i, &
!$OMP mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
!$OMP tmp4)
!$OMP DO COLLAPSE(2)
do j = 1, mo_num
do m = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp4(ipoint,m,j) = final_weight_at_r_vector(ipoint) * mos_r_in_r_array_transp(ipoint,m) &
* ( int2_grad1_u12_bimo_t(ipoint,1,m,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) &
+ int2_grad1_u12_bimo_t(ipoint,2,m,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) &
+ int2_grad1_u12_bimo_t(ipoint,3,m,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i) )
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemm( 'T', 'N', mo_num*mo_num, mo_num, n_points_final_grid, -1.d0 &
, tmp4(1,1,1), n_points_final_grid, mos_l_in_r_array_transp(1,1), n_points_final_grid &
, 1.d0, three_e_4_idx_cycle_1_bi_ort_n4(1,1,1,i), mo_num*mo_num)
enddo
deallocate(tmp4)
! !$OMP PARALLEL DO PRIVATE(i,j,k,m)
! do i = 1, mo_num
! do k = 1, mo_num
! do j = 1, mo_num
! do m = 1, mo_num
! three_e_4_idx_exch12_bi_ort_n4 (m,j,k,i) = three_e_4_idx_exch13_bi_ort_n4 (j,m,k,i)
! three_e_4_idx_cycle_2_bi_ort_n4(m,j,k,i) = three_e_4_idx_cycle_1_bi_ort_n4(j,m,k,i)
! enddo
! enddo
! enddo
! enddo
! !$OMP END PARALLEL DO
call wall_time(wall1)
print *, ' wall time for O(N^4) three_e_4_idx_bi_ort', wall1 - wall0
call print_memory_usage()
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, three_e_4_idx_exch23_bi_ort_n4 , (mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC
!
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF SINGLE EXCITATIONS AND BI ORTHO MOs
!
! three_e_4_idx_exch23_bi_ort_n4 (m,j,k,i) = < m j k | -L | j m i > ::: notice that i is the RIGHT MO and k is the LEFT MO
!
! notice the -1 sign: in this way three_e_4_idx_direct_bi_ort_n4 can be directly used to compute Slater rules with a + sign
!
! three_e_4_idx_exch23_bi_ort_n4 (m,j,k,i) : Lk Ri Imj Ijm + Lj Rm Imj Iki + Lm Rj Ijm Iki
!
END_DOC
implicit none
integer :: i, j, k, l, m, ipoint
double precision :: wall1, wall0
double precision, allocatable :: tmp1(:,:,:,:), tmp_4d(:,:,:,:)
double precision, allocatable :: tmp5(:,:,:), tmp6(:,:,:)
print *, ' Providing the O(N^4) three_e_4_idx_exch23_bi_ort_n4 ...'
call wall_time(wall0)
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
allocate(tmp5(n_points_final_grid,mo_num,mo_num))
allocate(tmp6(n_points_final_grid,mo_num,mo_num))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, l, ipoint) &
!$OMP SHARED (mo_num, n_points_final_grid, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
!$OMP tmp5, tmp6)
!$OMP DO COLLAPSE(2)
do i = 1, mo_num
do l = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp5(ipoint,l,i) = int2_grad1_u12_bimo_t(ipoint,1,l,i) * int2_grad1_u12_bimo_t(ipoint,1,i,l) &
+ int2_grad1_u12_bimo_t(ipoint,2,l,i) * int2_grad1_u12_bimo_t(ipoint,2,i,l) &
+ int2_grad1_u12_bimo_t(ipoint,3,l,i) * int2_grad1_u12_bimo_t(ipoint,3,i,l)
tmp6(ipoint,l,i) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,l) * mos_r_in_r_array_transp(ipoint,i)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, n_points_final_grid, -1.d0 &
, tmp5(1,1,1), n_points_final_grid, tmp6(1,1,1), n_points_final_grid &
, 0.d0, three_e_4_idx_exch23_bi_ort_n4(1,1,1,1), mo_num*mo_num)
deallocate(tmp5)
deallocate(tmp6)
allocate(tmp_4d(mo_num,mo_num,mo_num,mo_num))
allocate(tmp1(n_points_final_grid,3,mo_num,mo_num))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, l, ipoint) &
!$OMP SHARED (mo_num, n_points_final_grid, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
!$OMP tmp1)
!$OMP DO COLLAPSE(2)
do i = 1, mo_num
do l = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp1(ipoint,1,l,i) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,l,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,l)
tmp1(ipoint,2,l,i) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,l,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,l)
tmp1(ipoint,3,l,i) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,l,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,l)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0 &
, tmp1(1,1,1,1), 3*n_points_final_grid, int2_grad1_u12_bimo_t(1,1,1,1), 3*n_points_final_grid &
, 0.d0, tmp_4d(1,1,1,1), mo_num*mo_num)
deallocate(tmp1)
!$OMP PARALLEL DO PRIVATE(i,j,k,m)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do m = 1, mo_num
three_e_4_idx_exch23_bi_ort_n4(m,j,k,i) = three_e_4_idx_exch23_bi_ort_n4(m,j,k,i) - tmp_4d(m,j,k,i) - tmp_4d(j,m,k,i)
enddo
enddo
enddo
enddo
!$OMP END PARALLEL DO
deallocate(tmp_4d)
call wall_time(wall1)
print *, ' wall time for O(N^4) three_e_4_idx_exch23_bi_ort_n4', wall1 - wall0
call print_memory_usage()
END_PROVIDER
! ---

150
src/bi_ort_ints/total_twoe_pot.irp.f
View File

@ -80,6 +80,8 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
enddo
enddo
FREE ao_tc_int_chemist
endif
END_PROVIDER
@ -128,69 +130,99 @@ BEGIN_PROVIDER [double precision, mo_bi_ortho_tc_two_e_chemist, (mo_num, mo_num,
implicit none
integer :: i, j, k, l, m, n, p, q
double precision, allocatable :: mo_tmp_1(:,:,:,:), mo_tmp_2(:,:,:,:)
double precision, allocatable :: a1(:,:,:,:), a2(:,:,:,:)
allocate(mo_tmp_1(mo_num,ao_num,ao_num,ao_num))
mo_tmp_1 = 0.d0
PROVIDE mo_r_coef mo_l_coef
do m = 1, ao_num
do p = 1, ao_num
do n = 1, ao_num
do q = 1, ao_num
do k = 1, mo_num
! (k n|p m) = sum_q c_qk * (q n|p m)
mo_tmp_1(k,n,p,m) += mo_l_coef_transp(k,q) * ao_two_e_tc_tot(q,n,p,m)
enddo
enddo
enddo
enddo
enddo
allocate(a2(ao_num,ao_num,ao_num,mo_num))
allocate(mo_tmp_2(mo_num,mo_num,ao_num,ao_num))
mo_tmp_2 = 0.d0
call dgemm( 'T', 'N', ao_num*ao_num*ao_num, mo_num, ao_num, 1.d0 &
, ao_two_e_tc_tot(1,1,1,1), ao_num, mo_l_coef(1,1), ao_num &
, 0.d0 , a2(1,1,1,1), ao_num*ao_num*ao_num)
do m = 1, ao_num
do p = 1, ao_num
do n = 1, ao_num
do i = 1, mo_num
do k = 1, mo_num
! (k i|p m) = sum_n c_ni * (k n|p m)
mo_tmp_2(k,i,p,m) += mo_r_coef_transp(i,n) * mo_tmp_1(k,n,p,m)
enddo
enddo
enddo
enddo
enddo
deallocate(mo_tmp_1)
allocate(a1(ao_num,ao_num,mo_num,mo_num))
allocate(mo_tmp_1(mo_num,mo_num,mo_num,ao_num))
mo_tmp_1 = 0.d0
do m = 1, ao_num
do p = 1, ao_num
do l = 1, mo_num
do i = 1, mo_num
do k = 1, mo_num
mo_tmp_1(k,i,l,m) += mo_l_coef_transp(l,p) * mo_tmp_2(k,i,p,m)
enddo
enddo
enddo
enddo
enddo
deallocate(mo_tmp_2)
call dgemm( 'T', 'N', ao_num*ao_num*mo_num, mo_num, ao_num, 1.d0 &
, a2(1,1,1,1), ao_num, mo_r_coef(1,1), ao_num &
, 0.d0, a1(1,1,1,1), ao_num*ao_num*mo_num)
mo_bi_ortho_tc_two_e_chemist = 0.d0
do m = 1, ao_num
do j = 1, mo_num
do l = 1, mo_num
do i = 1, mo_num
do k = 1, mo_num
mo_bi_ortho_tc_two_e_chemist(k,i,l,j) += mo_r_coef_transp(j,m) * mo_tmp_1(k,i,l,m)
enddo
enddo
enddo
enddo
enddo
deallocate(mo_tmp_1)
deallocate(a2)
allocate(a2(ao_num,mo_num,mo_num,mo_num))
call dgemm( 'T', 'N', ao_num*mo_num*mo_num, mo_num, ao_num, 1.d0 &
, a1(1,1,1,1), ao_num, mo_l_coef(1,1), ao_num &
, 0.d0, a2(1,1,1,1), ao_num*mo_num*mo_num)
deallocate(a1)
call dgemm( 'T', 'N', mo_num*mo_num*mo_num, mo_num, ao_num, 1.d0 &
, a2(1,1,1,1), ao_num, mo_r_coef(1,1), ao_num &
, 0.d0, mo_bi_ortho_tc_two_e_chemist(1,1,1,1), mo_num*mo_num*mo_num)
deallocate(a2)
!allocate(a1(mo_num,ao_num,ao_num,ao_num))
!a1 = 0.d0
!do m = 1, ao_num
! do p = 1, ao_num
! do n = 1, ao_num
! do q = 1, ao_num
! do k = 1, mo_num
! ! (k n|p m) = sum_q c_qk * (q n|p m)
! a1(k,n,p,m) += mo_l_coef_transp(k,q) * ao_two_e_tc_tot(q,n,p,m)
! enddo
! enddo
! enddo
! enddo
!enddo
!allocate(a2(mo_num,mo_num,ao_num,ao_num))
!a2 = 0.d0
!do m = 1, ao_num
! do p = 1, ao_num
! do n = 1, ao_num
! do i = 1, mo_num
! do k = 1, mo_num
! ! (k i|p m) = sum_n c_ni * (k n|p m)
! a2(k,i,p,m) += mo_r_coef_transp(i,n) * a1(k,n,p,m)
! enddo
! enddo
! enddo
! enddo
!enddo
!deallocate(a1)
!allocate(a1(mo_num,mo_num,mo_num,ao_num))
!a1 = 0.d0
!do m = 1, ao_num
! do p = 1, ao_num
! do l = 1, mo_num
! do i = 1, mo_num
! do k = 1, mo_num
! a1(k,i,l,m) += mo_l_coef_transp(l,p) * a2(k,i,p,m)
! enddo
! enddo
! enddo
! enddo
!enddo
!deallocate(a2)
!mo_bi_ortho_tc_two_e_chemist = 0.d0
!do m = 1, ao_num
! do j = 1, mo_num
! do l = 1, mo_num
! do i = 1, mo_num
! do k = 1, mo_num
! mo_bi_ortho_tc_two_e_chemist(k,i,l,j) += mo_r_coef_transp(j,m) * a1(k,i,l,m)
! enddo
! enddo
! enddo
! enddo
!enddo
!deallocate(a1)
END_PROVIDER
@ -209,6 +241,8 @@ BEGIN_PROVIDER [double precision, mo_bi_ortho_tc_two_e, (mo_num, mo_num, mo_num,
implicit none
integer :: i, j, k, l
PROVIDE mo_bi_ortho_tc_two_e_chemist
do j = 1, mo_num
do i = 1, mo_num
do l = 1, mo_num
@ -220,6 +254,8 @@ BEGIN_PROVIDER [double precision, mo_bi_ortho_tc_two_e, (mo_num, mo_num, mo_num,
enddo
enddo
FREE mo_bi_ortho_tc_two_e_chemist
END_PROVIDER
! ---

2
src/bi_ortho_mos/mos_rl.irp.f
View File

@ -136,6 +136,7 @@ BEGIN_PROVIDER [ double precision, mo_r_coef, (ao_num, mo_num) ]
mo_r_coef(j,i) = mo_coef(j,i)
enddo
enddo
call ezfio_set_bi_ortho_mos_mo_r_coef(mo_r_coef)
endif
END_PROVIDER
@ -191,6 +192,7 @@ BEGIN_PROVIDER [ double precision, mo_l_coef, (ao_num, mo_num) ]
mo_l_coef(j,i) = mo_coef(j,i)
enddo
enddo
call ezfio_set_bi_ortho_mos_mo_l_coef(mo_l_coef)
endif
END_PROVIDER

82
src/ccsd/ccsd_t_space_orb_stoch.irp.f
View File

@ -104,17 +104,17 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
integer*8, allocatable :: sampled(:)
! integer(omp_lock_kind), allocatable :: lock(:)
integer*2 , allocatable :: abc(:,:)
integer*8 :: Nabc, i8
integer*8 :: Nabc, i8,kiter
integer*8, allocatable :: iorder(:)
double precision :: eocc
double precision :: norm
integer :: kiter, isample
integer :: isample
! Prepare table of triplets (a,b,c)
Nabc = (int(nV,8) * int(nV+1,8) * int(nV+2,8))/6_8 - nV
allocate (memo(Nabc), sampled(Nabc), Pabc(Nabc), waccu(Nabc))
allocate (memo(Nabc), sampled(Nabc), Pabc(Nabc), waccu(0:Nabc))
allocate (abc(4,Nabc), iorder(Nabc)) !, lock(Nabc))
! eocc = 3.d0/dble(nO) * sum(f_o(1:nO))
@ -124,21 +124,21 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
do c = b+1, nV
Nabc = Nabc + 1_8
Pabc(Nabc) = -1.d0/(f_v(a) + f_v(b) + f_v(c))
abc(1,Nabc) = a
abc(2,Nabc) = b
abc(3,Nabc) = c
abc(1,Nabc) = int(a,2)
abc(2,Nabc) = int(b,2)
abc(3,Nabc) = int(c,2)
enddo
Nabc = Nabc + 1_8
abc(1,Nabc) = a
abc(2,Nabc) = b
abc(3,Nabc) = a
abc(1,Nabc) = int(a,2)
abc(2,Nabc) = int(b,2)
abc(3,Nabc) = int(a,2)
Pabc(Nabc) = -1.d0/(2.d0*f_v(a) + f_v(b))
Nabc = Nabc + 1_8
abc(1,Nabc) = b
abc(2,Nabc) = a
abc(3,Nabc) = b
abc(1,Nabc) = int(b,2)
abc(2,Nabc) = int(a,2)
abc(3,Nabc) = int(b,2)
Pabc(Nabc) = -1.d0/(f_v(a) + 2.d0*f_v(b))
enddo
enddo
@ -169,6 +169,7 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
waccu(i8) = waccu(i8+1) - Pabc(i8+1)
enddo
waccu(:) = waccu(:) + 1.d0
waccu(0) = 0.d0
logical :: converged, do_comp
double precision :: eta, variance, error, sample
@ -222,8 +223,12 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
do kiter=1,Nabc
!$OMP MASTER
do while ((imin <= Nabc).and.(sampled(imin)>-1_8))
imin = imin+1
do while (imin <= Nabc)
if (sampled(imin)>-1_8) then
imin = imin+1
else
exit
endif
enddo
! Deterministic part
@ -301,6 +306,7 @@ subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energ
endif
enddo
isample = min(isample,nbuckets)
do ieta=bounds(1,isample), Nabc
w = dble(max(sampled(ieta),0_8))
tmp = w * memo(ieta) * Pabc(ieta)
@ -331,33 +337,39 @@ end
integer*8 function binary_search(arr, key, size)
integer*8 function binary_search(arr, key, sze)
implicit none
BEGIN_DOC
! Searches the key in array arr(1:size) between l_in and r_in, and returns its index
! Searches the key in array arr(1:sze) between l_in and r_in, and returns its index
END_DOC
integer*8 :: size, i, j, mid, l_in, r_in
double precision, dimension(size) :: arr(1:size)
integer*8 :: sze, i, j, mid
double precision :: arr(0:sze)
double precision :: key
i = 1_8
j = size
if ( key < arr(1) ) then
binary_search = 0_8
return
end if
do while (j >= i)
mid = i + (j - i) / 2
if (arr(mid) >= key) then
if (mid > 1 .and. arr(mid - 1) < key) then
binary_search = mid
return
end if
j = mid - 1
else if (arr(mid) < key) then
i = mid + 1
else
binary_search = mid + 1
return
end if
if ( key >= arr(sze) ) then
binary_search = sze
return
end if
i = 0_8
j = sze + 1_8
do while (.True.)
mid = (i + j) / 2_8
if ( key >= arr(mid) ) then
i = mid
else
j = mid
end if
if (j-i <= 1_8) then
binary_search = i
return
endif
end do
binary_search = i
end function binary_search

2
src/dav_general_mat/dav_diag_dressed_ext_rout_nonsym_B1space.irp.f
View File

@ -343,7 +343,7 @@ subroutine davidson_general_diag_dressed_ext_rout_nonsym_b1space(u_in, H_jj, Dre
if(lambda_tmp .lt. 0.7d0) then
print *, ' very small overlap ...', l, i_omax(l)
print *, ' max overlap = ', lambda_tmp
stop
!stop
endif
if(i_omax(l) .ne. l) then

2
src/dav_general_mat/dav_ext_rout_nonsym_B1space.irp.f
View File

@ -342,7 +342,7 @@ subroutine davidson_general_ext_rout_nonsym_b1space(u_in, H_jj, energies, sze, N
if(lambda_tmp .lt. 0.7d0) then
print *, ' very small overlap ...', l, i_omax(l)
print *, ' max overlap = ', lambda_tmp
stop
!stop
endif
if(i_omax(l) .ne. l) then

5
src/davidson/davidson_parallel.irp.f
View File

@ -545,11 +545,6 @@ end
integer function zmq_put_N_states_diag(zmq_to_qp_run_socket,worker_id)
use f77_zmq
implicit none

81
src/dft_utils_in_r/ao_in_r.irp.f
View File

@ -1,53 +1,64 @@
BEGIN_PROVIDER[double precision, aos_in_r_array, (ao_num,n_points_final_grid)]
implicit none
BEGIN_DOC
! aos_in_r_array(i,j) = value of the ith ao on the jth grid point
END_DOC
integer :: i,j
double precision :: aos_array(ao_num), r(3)
!$OMP PARALLEL DO &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,r,aos_array,j) &
!$OMP SHARED(aos_in_r_array,n_points_final_grid,ao_num,final_grid_points)
do i = 1, n_points_final_grid
r(1) = final_grid_points(1,i)
r(2) = final_grid_points(2,i)
r(3) = final_grid_points(3,i)
call give_all_aos_at_r(r,aos_array)
do j = 1, ao_num
aos_in_r_array(j,i) = aos_array(j)
! ---
BEGIN_PROVIDER[double precision, aos_in_r_array, (ao_num,n_points_final_grid)]
BEGIN_DOC
! aos_in_r_array(i,j) = value of the ith ao on the jth grid point
END_DOC
implicit none
integer :: i, j
double precision :: tmp_array(ao_num), r(3)
!$OMP PARALLEL DO &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,r,tmp_array,j) &
!$OMP SHARED(aos_in_r_array,n_points_final_grid,ao_num,final_grid_points)
do i = 1, n_points_final_grid
r(1) = final_grid_points(1,i)
r(2) = final_grid_points(2,i)
r(3) = final_grid_points(3,i)
call give_all_aos_at_r(r, tmp_array)
do j = 1, ao_num
aos_in_r_array(j,i) = tmp_array(j)
enddo
enddo
enddo
!$OMP END PARALLEL DO
!$OMP END PARALLEL DO
END_PROVIDER
END_PROVIDER
! ---
BEGIN_PROVIDER[double precision, aos_in_r_array_transp, (n_points_final_grid,ao_num)]
implicit none
BEGIN_DOC
! aos_in_r_array_transp(i,j) = value of the jth ao on the ith grid point
END_DOC
integer :: i,j
double precision :: aos_array(ao_num), r(3)
do i = 1, n_points_final_grid
do j = 1, ao_num
aos_in_r_array_transp(i,j) = aos_in_r_array(j,i)
BEGIN_PROVIDER[double precision, aos_in_r_array_transp, (n_points_final_grid,ao_num)]
BEGIN_DOC
! aos_in_r_array_transp(i,j) = value of the jth ao on the ith grid point
END_DOC
implicit none
integer :: i, j
double precision :: aos_array(ao_num), r(3)
do i = 1, n_points_final_grid
do j = 1, ao_num
aos_in_r_array_transp(i,j) = aos_in_r_array(j,i)
enddo
enddo
enddo
END_PROVIDER
END_PROVIDER
! ---
BEGIN_PROVIDER[double precision, aos_grad_in_r_array, (ao_num,n_points_final_grid,3)]
BEGIN_PROVIDER[double precision, aos_grad_in_r_array, (ao_num,n_points_final_grid,3)]
implicit none
BEGIN_DOC
! aos_grad_in_r_array(i,j,k) = value of the kth component of the gradient of ith ao on the jth grid point
!
! k = 1 : x, k= 2, y, k 3, z
END_DOC
implicit none
integer :: i,j,m
double precision :: aos_array(ao_num), r(3)
double precision :: aos_grad_array(3,ao_num)

64
src/non_h_ints_mu/debug_integ_jmu_modif.irp.f
View File

@ -27,12 +27,13 @@ program debug_integ_jmu_modif
! call test_int2_grad1_u12_ao()
!
! call test_grad12_j12()
call test_tchint_rsdft()
! call test_u12sq_j1bsq()
! call test_u12_grad1_u12_j1b_grad1_j1b()
! !call test_gradu_squared_u_ij_mu()
!call test_vect_overlap_gauss_r12_ao()
call test_vect_overlap_gauss_r12_ao_with1s()
!call test_vect_overlap_gauss_r12_ao_with1s()
end
@ -473,6 +474,65 @@ end subroutine test_gradu_squared_u_ij_mu
! ---
subroutine test_tchint_rsdft()
implicit none
integer :: i, j, m, ipoint, jpoint
double precision :: acc_ij, acc_tot, eps_ij, i_exc, i_num, normalz
double precision :: x(3), y(3), dj_1(3), dj_2(3), dj_3(3)
print*, ' test rsdft_jastrow ...'
PROVIDE grad1_u12_num
eps_ij = 1d-4
acc_tot = 0.d0
normalz = 0.d0
do ipoint = 1, n_points_final_grid
x(1) = final_grid_points(1,ipoint)
x(2) = final_grid_points(2,ipoint)
x(3) = final_grid_points(3,ipoint)
do jpoint = 1, n_points_extra_final_grid
y(1) = final_grid_points_extra(1,jpoint)
y(2) = final_grid_points_extra(2,jpoint)
y(3) = final_grid_points_extra(3,jpoint)
dj_1(1) = grad1_u12_num(jpoint,ipoint,1)
dj_1(2) = grad1_u12_num(jpoint,ipoint,2)
dj_1(3) = grad1_u12_num(jpoint,ipoint,3)
call get_tchint_rsdft_jastrow(x, y, dj_2)
do m = 1, 3
i_exc = dj_1(m)
i_num = dj_2(m)
acc_ij = dabs(i_exc - i_num)
if(acc_ij .gt. eps_ij) then
print *, ' problem on', ipoint, jpoint, m
print *, ' x = ', x
print *, ' y = ', y
print *, ' exc, num, diff = ', i_exc, i_num, acc_ij
call grad1_jmu_modif_num(x, y, dj_3)
print *, ' check = ', dj_3(m)
stop
endif
acc_tot += acc_ij
normalz += dabs(i_exc)
enddo
enddo
enddo
print*, ' acc_tot = ', acc_tot
print*, ' normalz = ', normalz
return
end subroutine test_tchint_rsdft
! ---
subroutine test_grad12_j12()
implicit none
@ -484,7 +544,7 @@ subroutine test_grad12_j12()
PROVIDE grad12_j12
eps_ij = 1d-3
eps_ij = 1d-6
acc_tot = 0.d0
normalz = 0.d0

97
src/non_h_ints_mu/j12_nucl_utils.irp.f
View File

@ -35,7 +35,7 @@ BEGIN_PROVIDER [ double precision, v_1b, (n_points_final_grid)]
elseif(j1b_type .eq. 4) then
! v(r) = 1 - \sum_{a} \exp(-\alpha_a (r - r_a)^2)
! v(r) = 1 - \sum_{a} \beta_a \exp(-\alpha_a (r - r_a)^2)
do ipoint = 1, n_points_final_grid
@ -51,7 +51,7 @@ BEGIN_PROVIDER [ double precision, v_1b, (n_points_final_grid)]
dz = z - nucl_coord(j,3)
d = dx*dx + dy*dy + dz*dz
fact_r = fact_r - dexp(-a*d)
fact_r = fact_r - j1b_pen_coef(j) * dexp(-a*d)
enddo
v_1b(ipoint) = fact_r
@ -125,7 +125,7 @@ BEGIN_PROVIDER [double precision, v_1b_grad, (3, n_points_final_grid)]
elseif(j1b_type .eq. 4) then
! v(r) = 1 - \sum_{a} \exp(-\alpha_a (r - r_a)^2)
! v(r) = 1 - \sum_{a} \beta_a \exp(-\alpha_a (r - r_a)^2)
do ipoint = 1, n_points_final_grid
@ -144,7 +144,7 @@ BEGIN_PROVIDER [double precision, v_1b_grad, (3, n_points_final_grid)]
r2 = dx*dx + dy*dy + dz*dz
a = j1b_pen(j)
e = a * dexp(-a * r2)
e = a * j1b_pen_coef(j) * dexp(-a * r2)
ax_der += e * dx
ay_der += e * dy
@ -668,7 +668,7 @@ subroutine grad1_jmu_modif_num(r1, r2, grad)
double precision, intent(in) :: r1(3), r2(3)
double precision, intent(out) :: grad(3)
double precision :: tmp0, tmp1, tmp2, tmp3, tmp4, grad_u12(3)
double precision :: tmp0, tmp1, tmp2, grad_u12(3)
double precision, external :: j12_mu
double precision, external :: j1b_nucl
@ -681,18 +681,93 @@ subroutine grad1_jmu_modif_num(r1, r2, grad)
tmp0 = j1b_nucl(r1)
tmp1 = j1b_nucl(r2)
tmp2 = j12_mu(r1, r2)
tmp3 = tmp0 * tmp1
tmp4 = tmp2 * tmp1
grad(1) = tmp3 * grad_u12(1) + tmp4 * grad_x_j1b_nucl_num(r1)
grad(2) = tmp3 * grad_u12(2) + tmp4 * grad_y_j1b_nucl_num(r1)
grad(3) = tmp3 * grad_u12(3) + tmp4 * grad_z_j1b_nucl_num(r1)
grad(1) = (tmp0 * grad_u12(1) + tmp2 * grad_x_j1b_nucl_num(r1)) * tmp1
grad(2) = (tmp0 * grad_u12(2) + tmp2 * grad_y_j1b_nucl_num(r1)) * tmp1
grad(3) = (tmp0 * grad_u12(3) + tmp2 * grad_z_j1b_nucl_num(r1)) * tmp1
return
end subroutine grad1_jmu_modif_num
! ---
subroutine get_tchint_rsdft_jastrow(x, y, dj)
implicit none
double precision, intent(in) :: x(3), y(3)
double precision, intent(out) :: dj(3)
integer :: at
double precision :: a, mu_tmp, inv_sq_pi_2
double precision :: tmp_x, tmp_y, tmp_z, tmp
double precision :: dx2, dy2, pos(3), dxy, dxy2
double precision :: v1b_x, v1b_y
double precision :: u2b, grad1_u2b(3), grad1_v1b(3)
PROVIDE mu_erf
inv_sq_pi_2 = 0.5d0 / dsqrt(dacos(-1.d0))
dj = 0.d0
! double precision, external :: j12_mu, j1b_nucl
! v1b_x = j1b_nucl(x)
! v1b_y = j1b_nucl(y)
! call grad1_j1b_nucl(x, grad1_v1b)
! u2b = j12_mu(x, y)
! call grad1_j12_mu(x, y, grad1_u2b)
! 1b terms
v1b_x = 1.d0
v1b_y = 1.d0
tmp_x = 0.d0
tmp_y = 0.d0
tmp_z = 0.d0
do at = 1, nucl_num
a = j1b_pen(at)
pos(1) = nucl_coord(at,1)
pos(2) = nucl_coord(at,2)
pos(3) = nucl_coord(at,3)
dx2 = sum((x-pos)**2)
dy2 = sum((y-pos)**2)
tmp = dexp(-a*dx2) * a
v1b_x = v1b_x - dexp(-a*dx2)
v1b_y = v1b_y - dexp(-a*dy2)
tmp_x = tmp_x + tmp * (x(1) - pos(1))
tmp_y = tmp_y + tmp * (x(2) - pos(2))
tmp_z = tmp_z + tmp * (x(3) - pos(3))
end do
grad1_v1b(1) = 2.d0 * tmp_x
grad1_v1b(2) = 2.d0 * tmp_y
grad1_v1b(3) = 2.d0 * tmp_z
! 2b terms
dxy2 = sum((x-y)**2)
dxy = dsqrt(dxy2)
mu_tmp = mu_erf * dxy
u2b = 0.5d0 * dxy * (1.d0 - derf(mu_tmp)) - inv_sq_pi_2 * dexp(-mu_tmp*mu_tmp) / mu_erf
if(dxy .lt. 1d-8) then
grad1_u2b(1) = 0.d0
grad1_u2b(2) = 0.d0
grad1_u2b(3) = 0.d0
else
tmp = 0.5d0 * (1.d0 - derf(mu_tmp)) / dxy
grad1_u2b(1) = tmp * (x(1) - y(1))
grad1_u2b(2) = tmp * (x(2) - y(2))
grad1_u2b(3) = tmp * (x(3) - y(3))
endif
dj(1) = (grad1_u2b(1) * v1b_x + u2b * grad1_v1b(1)) * v1b_y
dj(2) = (grad1_u2b(2) * v1b_x + u2b * grad1_v1b(2)) * v1b_y
dj(3) = (grad1_u2b(3) * v1b_x + u2b * grad1_v1b(3)) * v1b_y
return
end subroutine get_tchint_rsdft_jastrow
! ---

8
src/non_h_ints_mu/jast_deriv.irp.f
View File

@ -70,6 +70,8 @@
elseif((j1b_type .gt. 100) .and. (j1b_type .lt. 200)) then
PROVIDE final_grid_points
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, jpoint, r1, r2, v1b_r1, v1b_r2, u2b_r12, grad1_v1b, grad1_u2b, dx, dy, dz) &
@ -296,7 +298,7 @@ double precision function j1b_nucl(r)
d = ( (r(1) - nucl_coord(i,1)) * (r(1) - nucl_coord(i,1)) &
+ (r(2) - nucl_coord(i,2)) * (r(2) - nucl_coord(i,2)) &
+ (r(3) - nucl_coord(i,3)) * (r(3) - nucl_coord(i,3)) )
j1b_nucl = j1b_nucl - dexp(-a*d)
j1b_nucl = j1b_nucl - j1b_pen_coef(i) * dexp(-a*d)
enddo
elseif((j1b_type .eq. 5) .or. (j1b_type .eq. 105)) then
@ -363,7 +365,7 @@ double precision function j1b_nucl_square(r)
d = ( (r(1) - nucl_coord(i,1)) * (r(1) - nucl_coord(i,1)) &
+ (r(2) - nucl_coord(i,2)) * (r(2) - nucl_coord(i,2)) &
+ (r(3) - nucl_coord(i,3)) * (r(3) - nucl_coord(i,3)) )
j1b_nucl_square = j1b_nucl_square - dexp(-a*d)
j1b_nucl_square = j1b_nucl_square - j1b_pen_coef(i) * dexp(-a*d)
enddo
j1b_nucl_square = j1b_nucl_square * j1b_nucl_square
@ -475,7 +477,7 @@ subroutine grad1_j1b_nucl(r, grad)
y = r(2) - nucl_coord(i,2)
z = r(3) - nucl_coord(i,3)
d = x*x + y*y + z*z
e = a * dexp(-a*d)
e = a * j1b_pen_coef(i) * dexp(-a*d)
fact_x += e * x
fact_y += e * y

4
src/non_h_ints_mu/total_tc_int.irp.f
View File

@ -1,4 +1,7 @@
! TODO
! remove ao_two_e_coul and use map directly
! ---
BEGIN_PROVIDER [double precision, ao_vartc_int_chemist, (ao_num, ao_num, ao_num, ao_num)]
@ -116,6 +119,7 @@ BEGIN_PROVIDER [double precision, ao_tc_int_chemist_no_cycle, (ao_num, ao_num, a
call wall_time(wall1)
print *, ' wall time for ao_tc_int_chemist_no_cycle ', wall1 - wall0
END_PROVIDER
! ---

2
src/tc_bi_ortho/dav_h_tc_s2.irp.f
View File

@ -425,7 +425,7 @@ subroutine davidson_hs2_nonsym_b1space(u_in, H_jj, s2_out,energies, sze, N_st, N
if(lambda_tmp .lt. 0.7d0) then
print *, ' very small overlap ...', l, i_omax(l)
print *, ' max overlap = ', lambda_tmp
stop
!stop
endif
if(i_omax(l) .ne. l) then

954
src/tc_bi_ortho/normal_ordered.irp.f
View File

@ -1,7 +1,7 @@
! ---
BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth, (mo_num, mo_num, mo_num, mo_num)]
BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth_v0, (mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC
! Normal ordering of the three body interaction on the HF density
@ -18,13 +18,13 @@ BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth, (mo_num, mo_num, mo_
integer, allocatable :: occ(:,:)
integer(bit_kind), allocatable :: key_i_core(:,:)
print*,' Providing normal_two_body_bi_orth ...'
print*,' Providing normal_two_body_bi_orth_v0 ...'
call wall_time(walli)
if(read_tc_norm_ord) then
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/normal_two_body_bi_orth', action="read")
read(11) normal_two_body_bi_orth
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/normal_two_body_bi_orth_v0', action="read")
read(11) normal_two_body_bi_orth_v0
close(11)
else
@ -318,7 +318,7 @@ BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth, (mo_num, mo_num, mo_
call wall_time(wall1)
print*,' Wall time for aba_contraction', wall1-wall0
normal_two_body_bi_orth = tmp
normal_two_body_bi_orth_v0 = tmp
! ---
! aab contraction
@ -491,12 +491,13 @@ BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth, (mo_num, mo_num, mo_
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call wall_time(wall1)
print*,' Wall time for aab_contraction', wall1-wall0
normal_two_body_bi_orth += tmp
normal_two_body_bi_orth_v0 += tmp
! ---
! aaa contraction
@ -1002,9 +1003,948 @@ BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth, (mo_num, mo_num, mo_
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call wall_time(wallf)
call wall_time(wall1)
print*,' Wall time for aaa_contraction', wall1-wall0
normal_two_body_bi_orth_v0 += tmp
endif ! Ne(2) .ge. 3
deallocate(tmp)
endif ! read_tc_norm_ord
if(write_tc_norm_ord.and.mpi_master) then
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/normal_two_body_bi_orth_v0', action="write")
call ezfio_set_work_empty(.False.)
write(11) normal_two_body_bi_orth_v0
close(11)
call ezfio_set_tc_keywords_io_tc_integ('Read')
endif
call wall_time(wallf)
print*,' Wall time for normal_two_body_bi_orth_v0 ', wallf-walli
END_PROVIDER
! ---
BEGIN_PROVIDER [ double precision, normal_two_body_bi_orth, (mo_num, mo_num, mo_num, mo_num)]
BEGIN_DOC
! Normal ordering of the three body interaction on the HF density
END_DOC
use bitmasks ! you need to include the bitmasks_module.f90 features
implicit none
integer :: i, ii, h1, p1, h2, p2, ipoint
integer :: hh1, hh2, pp1, pp2
integer :: Ne(2)
double precision :: wall0, wall1, walli, wallf
integer, allocatable :: occ(:,:)
integer(bit_kind), allocatable :: key_i_core(:,:)
print*,' Providing normal_two_body_bi_orth ...'
call wall_time(walli)
if(read_tc_norm_ord) then
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/normal_two_body_bi_orth', action="read")
read(11) normal_two_body_bi_orth
close(11)
else
double precision, allocatable :: tmp_2d(:,:), tmp_3d(:,:,:)
double precision, allocatable :: tmp1(:,:,:), tmp2(:,:), tmp3(:,:,:)
double precision, allocatable :: tmpval_1(:), tmpval_2(:), tmpvec_1(:,:), tmpvec_2(:,:), tmpvec_3(:,:)
double precision, allocatable :: tmp(:,:,:,:)
PROVIDE N_int
allocate( occ(N_int*bit_kind_size,2) )
allocate( key_i_core(N_int,2) )
if(core_tc_op) then
do i = 1, N_int
key_i_core(i,1) = xor(ref_bitmask(i,1), core_bitmask(i,1))
key_i_core(i,2) = xor(ref_bitmask(i,2), core_bitmask(i,2))
enddo
call bitstring_to_list_ab(key_i_core, occ, Ne, N_int)
else
call bitstring_to_list_ab(ref_bitmask, occ, Ne, N_int)
endif
allocate(tmp(mo_num,mo_num,mo_num,mo_num))
! ---
! aba contraction
print*,' Providing aba_contraction ...'
call wall_time(wall0)
tmp = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, h1, p1, h2, p2, i, ii, &
!$OMP tmp_3d, tmp_2d, tmp1, tmp2, &
!$OMP tmpval_1, tmpval_2, tmpvec_1, tmpvec_2) &
!$OMP SHARED (n_points_final_grid, Ne, occ, mo_num, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
!$OMP tmp)
allocate(tmp_3d(mo_num,mo_num,mo_num), tmp_2d(mo_num,mo_num))
allocate(tmp1(n_points_final_grid,3,mo_num), tmp2(n_points_final_grid,mo_num))
allocate(tmpval_1(n_points_final_grid), tmpval_2(n_points_final_grid))
allocate(tmpvec_1(n_points_final_grid,3), tmpvec_2(n_points_final_grid,3))
tmp_3d = 0.d0
tmp_2d = 0.d0
tmp1 = 0.d0
tmp2 = 0.d0
tmpval_1 = 0.d0
tmpval_2 = 0.d0
tmpvec_1 = 0.d0
tmpvec_2 = 0.d0
!$OMP DO
do ii = 1, Ne(2)
i = occ(ii,2)
do h1 = 1, mo_num
do ipoint = 1, n_points_final_grid
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)
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)
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)
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)
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)
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)
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)
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)
enddo
do p1 = 1, mo_num
do ipoint = 1, n_points_final_grid
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
call dgemm( 'T', 'N', mo_num*mo_num, mo_num, 3*n_points_final_grid, 1.d0 &
, 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)
do p1 = 1, mo_num
do h2 = 1, mo_num
do p2 = 1, mo_num
!$OMP CRITICAL
tmp(p2,h2,p1,h1) = tmp(p2,h2,p1,h1) + tmp_3d(p2,h2,p1)
!$OMP END CRITICAL
enddo
enddo
enddo
do p1 = 1, mo_num
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
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
call dgemm( 'T', 'N', mo_num, mo_num, n_points_final_grid, 1.d0 &
, 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)
do h2 = 1, mo_num
do p2 = 1, mo_num
!$OMP CRITICAL
tmp(p2,h2,p1,h1) = tmp(p2,h2,p1,h1) + tmp_2d(p2,h2)
!$OMP END CRITICAL
enddo
enddo
enddo ! p1
enddo ! h1
enddo ! i
!$OMP END DO
deallocate(tmp_3d, tmp_2d)
deallocate(tmp1, tmp2)
deallocate(tmpval_1, tmpval_2)
deallocate(tmpvec_1, tmpvec_2)
!$OMP END PARALLEL
! purely open-shell part
if(Ne(2) < Ne(1)) then
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, h1, p1, h2, p2, i, ii, &
!$OMP tmp_3d, tmp_2d, tmp1, tmp2, &
!$OMP tmpval_1, tmpval_2, tmpvec_1, tmpvec_2) &
!$OMP SHARED (n_points_final_grid, Ne, occ, mo_num, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
!$OMP tmp)
Allocate(tmp_3d(mo_num,mo_num,mo_num), tmp_2d(mo_num,mo_num))
Allocate(tmp1(n_points_final_grid,3,mo_num), tmp2(n_points_final_grid,mo_num))
Allocate(tmpval_1(n_points_final_grid), tmpval_2(n_points_final_grid))
Allocate(tmpvec_1(n_points_final_grid,3), tmpvec_2(n_points_final_grid,3))
Tmp_3d = 0.d0
Tmp_2d = 0.d0
Tmp1 = 0.d0
Tmp2 = 0.d0
Tmpval_1 = 0.d0
Tmpval_2 = 0.d0
Tmpvec_1 = 0.d0
Tmpvec_2 = 0.d0
!$OMP DO
do ii = Ne(2) + 1, Ne(1)
i = occ(ii,1)
do h1 = 1, mo_num
do ipoint = 1, n_points_final_grid
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)
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)
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)
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)
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)
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)
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)
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)
enddo
do p1 = 1, mo_num
do ipoint = 1, n_points_final_grid
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
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)
do p1 = 1, mo_num
do h2 = 1, mo_num
do p2 = 1, mo_num
!$OMP CRITICAL
tmp(p2,h2,p1,h1) = tmp(p2,h2,p1,h1) + tmp_3d(p2,h2,p1)
!$OMP END CRITICAL
enddo
enddo
enddo
do p1 = 1, mo_num
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
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
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)
do h2 = 1, mo_num
do p2 = 1, mo_num
!$OMP CRITICAL
tmp(p2,h2,p1,h1) = tmp(p2,h2,p1,h1) + tmp_2d(p2,h2)
!$OMP END CRITICAL
enddo
enddo
enddo ! p1
enddo ! h1
enddo !i
!$OMP END DO
deallocate(tmp_3d, tmp_2d)
deallocate(tmp1, tmp2)
deallocate(tmpval_1, tmpval_2)
deallocate(tmpvec_1, tmpvec_2)
!$OMP END PARALLEL
endif
tmp = -0.5d0 * tmp
call sum_A_At(tmp(1,1,1,1), mo_num*mo_num)
call wall_time(wall1)
print*,' Wall time for aba_contraction', wall1-wall0
normal_two_body_bi_orth = tmp
! ---
! aab contraction
print*,' Providing aab_contraction ...'
call wall_time(wall0)
tmp = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, ii, i, h1, p1, h2, p2, &
!$OMP tmp_2d, tmp_3d, tmp1, tmp2, &
!$OMP tmpval_1, tmpvec_1) &
!$OMP SHARED (n_points_final_grid, mo_num, Ne, occ, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
!$OMP tmp)
allocate(tmp_2d(mo_num,mo_num))
allocate(tmp_3d(mo_num,mo_num,mo_num))
allocate(tmp1(n_points_final_grid,3,mo_num))
allocate(tmp2(n_points_final_grid,mo_num))
allocate(tmpval_1(n_points_final_grid))
allocate(tmpvec_1(n_points_final_grid,3))
tmp_2d = 0.d0
tmp_3d = 0.d0
tmp1 = 0.d0
tmp2 = 0.d0
tmpval_1 = 0.d0
tmpvec_1 = 0.d0
!$OMP DO
do ii = 1, Ne(2)
i = occ(ii,2)
do h1 = 1, mo_num
do ipoint = 1, n_points_final_grid
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)
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)
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)
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)
enddo
do p1 = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp1(ipoint,1,p1) = mos_l_in_r_array_transp(ipoint,p1) * tmpvec_1(ipoint,1) + tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p1,h1)
tmp1(ipoint,2,p1) = mos_l_in_r_array_transp(ipoint,p1) * tmpvec_1(ipoint,2) + tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p1,h1)
tmp1(ipoint,3,p1) = mos_l_in_r_array_transp(ipoint,p1) * tmpvec_1(ipoint,3) + tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p1,h1)
enddo
enddo
call dgemm( 'T', 'N', mo_num*mo_num, mo_num, 3*n_points_final_grid, 1.d0 &
, 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)
do p1 = 1, mo_num
do h2 = 1, mo_num
do p2 = 1, mo_num
!$OMP CRITICAL
tmp(p2,h2,p1,h1) = tmp(p2,h2,p1,h1) + tmp_3d(p2,h2,p1)
!$OMP END CRITICAL
enddo
enddo
enddo
do p1 = 1, mo_num
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) )
enddo
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
call dgemm( 'T', 'N', mo_num, mo_num, n_points_final_grid, 1.d0 &
, 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)
do h2 = 1, mo_num
do p2 = 1, mo_num
!$OMP CRITICAL
tmp(p2,h2,p1,h1) = tmp(p2,h2,p1,h1) + tmp_2d(p2,h2)
!$OMP END CRITICAL
enddo
enddo
enddo ! p1
enddo ! h1
enddo ! i
!$OMP END DO
deallocate(tmp_3d)
deallocate(tmp1, tmp2)
deallocate(tmpval_1)
deallocate(tmpvec_1)
!$OMP END PARALLEL
tmp = -0.5d0 * tmp
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (h1, h2, p1, p2) &
!$OMP SHARED (tmp, mo_num)
!$OMP DO
do h1 = 1, mo_num
do h2 = 1, mo_num
do p1 = 1, mo_num
do p2 = p1, mo_num
tmp(p2,h2,p1,h1) -= tmp(p1,h2,p2,h1)
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP DO
do h1 = 1, mo_num
do h2 = 1, mo_num
do p1 = 2, mo_num
do p2 = 1, p1-1
tmp(p2,h2,p1,h1) = -tmp(p1,h2,p2,h1)
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP DO
do h1 = 1, mo_num-1
do h2 = h1+1, mo_num
do p1 = 2, mo_num
do p2 = 1, p1-1
tmp(p2,h2,p1,h1) *= -1.d0
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call wall_time(wall1)
print*,' Wall time for aab_contraction', wall1-wall0
normal_two_body_bi_orth += tmp
! ---
! aaa contraction
if(Ne(2) .ge. 3) then
print*,' Providing aaa_contraction ...'
call wall_time(wall0)
tmp = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, ii, h1, h2, p1, p2, &
!$OMP tmp_2d, tmp_3d, tmp1, tmp2, tmp3, &
!$OMP tmpval_1, tmpval_2, &
!$OMP tmpvec_1, tmpvec_2, tmpvec_3) &
!$OMP SHARED (n_points_final_grid, Ne, occ, mo_num, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
!$OMP tmp)
allocate(tmp_2d(mo_num,mo_num))
allocate(tmp_3d(mo_num,mo_num,mo_num))
allocate(tmp1(n_points_final_grid,3,mo_num))
allocate(tmp2(n_points_final_grid,mo_num))
allocate(tmp3(n_points_final_grid,3,mo_num))
allocate(tmpval_1(n_points_final_grid))
allocate(tmpval_2(n_points_final_grid))
allocate(tmpvec_1(n_points_final_grid,3))
allocate(tmpvec_2(n_points_final_grid,3))
allocate(tmpvec_3(n_points_final_grid,3))
tmp_2d = 0.d0
tmp_3d = 0.d0
tmp1 = 0.d0
tmp2 = 0.d0
tmp3 = 0.d0
tmpval_1 = 0.d0
tmpval_2 = 0.d0
tmpvec_1 = 0.d0
tmpvec_2 = 0.d0
tmpvec_3 = 0.d0
!$OMP DO
do ii = 1, Ne(2)
i = occ(ii,2)
do h1 = 1, mo_num
do ipoint = 1, n_points_final_grid
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)
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)
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)
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)
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)
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)
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)
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)
enddo
do p1 = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp1(ipoint,1,p1) = mos_l_in_r_array_transp(ipoint,p1) * tmpvec_1(ipoint,1) + tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p1,h1)
tmp1(ipoint,2,p1) = mos_l_in_r_array_transp(ipoint,p1) * tmpvec_1(ipoint,2) + tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p1,h1)
tmp1(ipoint,3,p1) = mos_l_in_r_array_transp(ipoint,p1) * tmpvec_1(ipoint,3) + tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p1,h1)
enddo
enddo
call dgemm( 'T', 'N', mo_num*mo_num, mo_num, 3*n_points_final_grid, 1.d0 &
, 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)
do p1 = 1, mo_num
do h2 = 1, mo_num
do p2 = 1, mo_num
!$OMP CRITICAL
tmp(p2,h2,p1,h1) = tmp(p2,h2,p1,h1) + tmp_3d(p2,h2,p1)
!$OMP END CRITICAL
enddo
enddo
enddo
do p2 = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp1(ipoint,1,p2) = tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p2,i) + mos_l_in_r_array_transp(ipoint,p2) * tmpvec_2(ipoint,1)
tmp1(ipoint,2,p2) = tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p2,i) + mos_l_in_r_array_transp(ipoint,p2) * tmpvec_2(ipoint,2)
tmp1(ipoint,3,p2) = tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p2,i) + mos_l_in_r_array_transp(ipoint,p2) * tmpvec_2(ipoint,3)
enddo
enddo
call dgemm( 'T', 'N', mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0 &
, tmp1(1,1,1), 3*n_points_final_grid &
, int2_grad1_u12_bimo_t(1,1,1,1), 3*n_points_final_grid &
, 0.d0, tmp_3d(1,1,1), mo_num)
do p1 = 1, mo_num
do h2 = 1, mo_num
do p2 = 1, mo_num
!$OMP CRITICAL
tmp(p2,h2,p1,h1) = tmp(p2,h2,p1,h1) + tmp_3d(p2,p1,h2)
!$OMP END CRITICAL
enddo
enddo
enddo
do p1 = 1, mo_num
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) )
tmpval_2(ipoint) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,p1) * mos_r_in_r_array_transp(ipoint,i)
tmpvec_1(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p1,i) * mos_r_in_r_array_transp(ipoint,h1)
tmpvec_1(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p1,i) * mos_r_in_r_array_transp(ipoint,h1)
tmpvec_1(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p1,i) * mos_r_in_r_array_transp(ipoint,h1)
tmpvec_2(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,h1) * mos_l_in_r_array_transp(ipoint,p1)
tmpvec_2(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,h1) * mos_l_in_r_array_transp(ipoint,p1)
tmpvec_2(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,h1) * mos_l_in_r_array_transp(ipoint,p1)
tmpvec_3(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p1,i) * mos_l_in_r_array_transp(ipoint,i)
tmpvec_3(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p1,i) * mos_l_in_r_array_transp(ipoint,i)
tmpvec_3(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p1,i) * mos_l_in_r_array_transp(ipoint,i)
enddo
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) &
+ int2_grad1_u12_bimo_t(ipoint,1,i,h2) * tmpvec_1(ipoint,1) &
+ int2_grad1_u12_bimo_t(ipoint,2,i,h2) * tmpvec_1(ipoint,2) &
+ int2_grad1_u12_bimo_t(ipoint,3,i,h2) * tmpvec_1(ipoint,3)
tmp1(ipoint,1,h2) = tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,h2)
tmp1(ipoint,2,h2) = tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,h2)
tmp1(ipoint,3,h2) = tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,h2)
enddo
enddo
call dgemm( 'T', 'N', mo_num, mo_num, n_points_final_grid, 1.d0 &
, 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)
do h2 = 1, mo_num
do p2 = 1, mo_num
!$OMP CRITICAL
tmp(p2,h2,p1,h1) = tmp(p2,h2,p1,h1) + tmp_2d(p2,h2)
!$OMP END CRITICAL
enddo
enddo
do p2 = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp2(ipoint,p2) = int2_grad1_u12_bimo_t(ipoint,1,p2,i) * tmpvec_2(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,p2,h1) * tmpvec_3(ipoint,1) &
+ int2_grad1_u12_bimo_t(ipoint,2,p2,i) * tmpvec_2(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,p2,h1) * tmpvec_3(ipoint,2) &
+ int2_grad1_u12_bimo_t(ipoint,3,p2,i) * tmpvec_2(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,p2,h1) * tmpvec_3(ipoint,3)
tmp3(ipoint,1,p2) = int2_grad1_u12_bimo_t(ipoint,1,p2,h1)
tmp3(ipoint,2,p2) = int2_grad1_u12_bimo_t(ipoint,2,p2,h1)
tmp3(ipoint,3,p2) = int2_grad1_u12_bimo_t(ipoint,3,p2,h1)
enddo
enddo
call dgemm( 'T', 'N', mo_num, mo_num, n_points_final_grid, 1.d0 &
, tmp2(1,1), n_points_final_grid &
, mos_r_in_r_array_transp(1,1), n_points_final_grid &
, 0.d0, tmp_2d(1,1), mo_num)
call dgemm( 'T', 'N', mo_num, mo_num, 3*n_points_final_grid, 1.d0 &
, tmp3(1,1,1), 3*n_points_final_grid &
, tmp1(1,1,1), 3*n_points_final_grid &
, 1.d0, tmp_2d(1,1), mo_num)
do h2 = 1, mo_num
do p2 = 1, mo_num
!$OMP CRITICAL
tmp(p2,h2,p1,h1) = tmp(p2,h2,p1,h1) + tmp_2d(p2,h2)
!$OMP END CRITICAL
enddo
enddo
enddo ! p1
enddo ! h1
enddo ! i
!$OMP END DO
deallocate(tmp_2d)
deallocate(tmp_3d)
deallocate(tmp1)
deallocate(tmp2)
deallocate(tmp3)
deallocate(tmpval_1)
deallocate(tmpval_2)
deallocate(tmpvec_1)
deallocate(tmpvec_2)
deallocate(tmpvec_3)
!$OMP END PARALLEL
! purely open-shell part
if(Ne(2) < Ne(1)) then
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, ii, h1, h2, p1, p2, &
!$OMP tmp_2d, tmp_3d, tmp1, tmp2, tmp3, &
!$OMP tmpval_1, tmpval_2, &
!$OMP tmpvec_1, tmpvec_2, tmpvec_3) &
!$OMP SHARED (n_points_final_grid, Ne, occ, mo_num, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
!$OMP tmp)
allocate(tmp_2d(mo_num,mo_num))
allocate(tmp_3d(mo_num,mo_num,mo_num))
allocate(tmp1(n_points_final_grid,3,mo_num))
allocate(tmp2(n_points_final_grid,mo_num))
allocate(tmp3(n_points_final_grid,3,mo_num))
allocate(tmpval_1(n_points_final_grid))
allocate(tmpval_2(n_points_final_grid))
allocate(tmpvec_1(n_points_final_grid,3))
allocate(tmpvec_2(n_points_final_grid,3))
allocate(tmpvec_3(n_points_final_grid,3))
tmp_2d = 0.d0
tmp_3d = 0.d0
tmp1 = 0.d0
tmp2 = 0.d0
tmp3 = 0.d0
tmpval_1 = 0.d0
tmpval_2 = 0.d0
tmpvec_1 = 0.d0
tmpvec_2 = 0.d0
tmpvec_3 = 0.d0
!$OMP DO
do ii = Ne(2) + 1, Ne(1)
i = occ(ii,1)
do h1 = 1, mo_num
do ipoint = 1, n_points_final_grid
tmpval_1(ipoint) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
tmpval_2(ipoint) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,h1)
tmpvec_1(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,i) * mos_r_in_r_array_transp(ipoint,h1)
tmpvec_1(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,i) * mos_r_in_r_array_transp(ipoint,h1)
tmpvec_1(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,i) * mos_r_in_r_array_transp(ipoint,h1)
tmpvec_2(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,h1) * mos_r_in_r_array_transp(ipoint,i)
tmpvec_2(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,h1) * mos_r_in_r_array_transp(ipoint,i)
tmpvec_2(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,h1) * mos_r_in_r_array_transp(ipoint,i)
enddo
do p1 = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp1(ipoint,1,p1) = mos_l_in_r_array_transp(ipoint,p1) * tmpvec_1(ipoint,1) + tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p1,h1)
tmp1(ipoint,2,p1) = mos_l_in_r_array_transp(ipoint,p1) * tmpvec_1(ipoint,2) + tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p1,h1)
tmp1(ipoint,3,p1) = mos_l_in_r_array_transp(ipoint,p1) * tmpvec_1(ipoint,3) + tmpval_1(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p1,h1)
enddo
enddo
call dgemm( 'T', 'N', mo_num*mo_num, mo_num, 3*n_points_final_grid, 0.5d0 &
, int2_grad1_u12_bimo_t(1,1,1,1), 3*n_points_final_grid &
, tmp1(1,1,1), 3*n_points_final_grid &
, 0.d0, tmp_3d(1,1,1), mo_num*mo_num)
do p1 = 1, mo_num
do h2 = 1, mo_num
do p2 = 1, mo_num
!$OMP CRITICAL
tmp(p2,h2,p1,h1) = tmp(p2,h2,p1,h1) + tmp_3d(p2,h2,p1)
!$OMP END CRITICAL
enddo
enddo
enddo
do p2 = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp1(ipoint,1,p2) = tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p2,i) + mos_l_in_r_array_transp(ipoint,p2) * tmpvec_2(ipoint,1)
tmp1(ipoint,2,p2) = tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p2,i) + mos_l_in_r_array_transp(ipoint,p2) * tmpvec_2(ipoint,2)
tmp1(ipoint,3,p2) = tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p2,i) + mos_l_in_r_array_transp(ipoint,p2) * tmpvec_2(ipoint,3)
enddo
enddo
call dgemm( 'T', 'N', mo_num, mo_num*mo_num, 3*n_points_final_grid, 0.5d0 &
, tmp1(1,1,1), 3*n_points_final_grid &
, int2_grad1_u12_bimo_t(1,1,1,1), 3*n_points_final_grid &
, 0.d0, tmp_3d(1,1,1), mo_num)
do p1 = 1, mo_num
do h2 = 1, mo_num
do p2 = 1, mo_num
!$OMP CRITICAL
tmp(p2,h2,p1,h1) = tmp(p2,h2,p1,h1) + tmp_3d(p2,p1,h2)
!$OMP END CRITICAL
enddo
enddo
enddo
do p1 = 1, mo_num
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) )
tmpval_2(ipoint) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,p1) * mos_r_in_r_array_transp(ipoint,i)
tmpvec_1(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p1,i) * mos_r_in_r_array_transp(ipoint,h1)
tmpvec_1(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p1,i) * mos_r_in_r_array_transp(ipoint,h1)
tmpvec_1(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p1,i) * mos_r_in_r_array_transp(ipoint,h1)
tmpvec_2(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,h1) * mos_l_in_r_array_transp(ipoint,p1)
tmpvec_2(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,h1) * mos_l_in_r_array_transp(ipoint,p1)
tmpvec_2(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,h1) * mos_l_in_r_array_transp(ipoint,p1)
tmpvec_3(ipoint,1) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,p1,i) * mos_l_in_r_array_transp(ipoint,i)
tmpvec_3(ipoint,2) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,p1,i) * mos_l_in_r_array_transp(ipoint,i)
tmpvec_3(ipoint,3) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,p1,i) * mos_l_in_r_array_transp(ipoint,i)
enddo
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) &
+ int2_grad1_u12_bimo_t(ipoint,1,i,h2) * tmpvec_1(ipoint,1) &
+ int2_grad1_u12_bimo_t(ipoint,2,i,h2) * tmpvec_1(ipoint,2) &
+ int2_grad1_u12_bimo_t(ipoint,3,i,h2) * tmpvec_1(ipoint,3)
tmp1(ipoint,1,h2) = tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,i,h2)
tmp1(ipoint,2,h2) = tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,i,h2)
tmp1(ipoint,3,h2) = tmpval_2(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,i,h2)
enddo
enddo
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)
do h2 = 1, mo_num
do p2 = 1, mo_num
!$OMP CRITICAL
tmp(p2,h2,p1,h1) = tmp(p2,h2,p1,h1) + tmp_2d(p2,h2)
!$OMP END CRITICAL
enddo
enddo
do p2 = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp2(ipoint,p2) = int2_grad1_u12_bimo_t(ipoint,1,p2,i) * tmpvec_2(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,p2,h1) * tmpvec_3(ipoint,1) &
+ int2_grad1_u12_bimo_t(ipoint,2,p2,i) * tmpvec_2(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,p2,h1) * tmpvec_3(ipoint,2) &
+ int2_grad1_u12_bimo_t(ipoint,3,p2,i) * tmpvec_2(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,p2,h1) * tmpvec_3(ipoint,3)
tmp3(ipoint,1,p2) = int2_grad1_u12_bimo_t(ipoint,1,p2,h1)
tmp3(ipoint,2,p2) = int2_grad1_u12_bimo_t(ipoint,2,p2,h1)
tmp3(ipoint,3,p2) = int2_grad1_u12_bimo_t(ipoint,3,p2,h1)
enddo
enddo
call dgemm( 'T', 'N', mo_num, mo_num, n_points_final_grid, 0.5d0 &
, tmp2(1,1), n_points_final_grid &
, mos_r_in_r_array_transp(1,1), n_points_final_grid &
, 0.d0, tmp_2d(1,1), mo_num)
call dgemm( 'T', 'N', mo_num, mo_num, 3*n_points_final_grid, 0.5d0 &
, tmp3(1,1,1), 3*n_points_final_grid &
, tmp1(1,1,1), 3*n_points_final_grid &
, 1.d0, tmp_2d(1,1), mo_num)
do h2 = 1, mo_num
do p2 = 1, mo_num
!$OMP CRITICAL
tmp(p2,h2,p1,h1) = tmp(p2,h2,p1,h1) + tmp_2d(p2,h2)
!$OMP END CRITICAL
enddo
enddo
enddo ! p1
enddo ! h1
enddo !i
!$OMP END DO
deallocate(tmp_2d)
deallocate(tmp_3d)
deallocate(tmp1)
deallocate(tmp2)
deallocate(tmp3)
deallocate(tmpval_1)
deallocate(tmpval_2)
deallocate(tmpvec_1)
deallocate(tmpvec_2)
deallocate(tmpvec_3)
!$OMP END PARALLEL
endif
tmp = -0.5d0 * tmp
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (h1, h2, p1, p2) &
!$OMP SHARED (tmp, mo_num)
!$OMP DO
do h1 = 1, mo_num
do h2 = 1, mo_num
do p1 = 1, mo_num
do p2 = p1, mo_num
tmp(p2,h2,p1,h1) -= tmp(p1,h2,p2,h1)
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP DO
do h1 = 1, mo_num
do h2 = 1, mo_num
do p1 = 2, mo_num
do p2 = 1, p1-1
tmp(p2,h2,p1,h1) = -tmp(p1,h2,p2,h1)
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP DO
do h1 = 1, mo_num-1
do h2 = h1+1, mo_num
do p1 = 2, mo_num
do p2 = 1, p1-1
tmp(p2,h2,p1,h1) *= -1.d0
enddo
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call wall_time(wall1)
print*,' Wall time for aaa_contraction', wall1-wall0
normal_two_body_bi_orth += tmp

1024
src/tc_bi_ortho/normal_ordered_contractions.irp.f
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File diff suppressed because it is too large Load Diff

188
src/tc_bi_ortho/print_tc_dump.irp.f Normal file
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@ -0,0 +1,188 @@
program tc_bi_ortho
BEGIN_DOC
! TODO
END_DOC
implicit none
my_grid_becke = .True.
my_n_pt_r_grid = 30
my_n_pt_a_grid = 50
!my_n_pt_r_grid = 100
!my_n_pt_a_grid = 170
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
call ERI_dump()
call KMat_tilde_dump()
call LMat_tilde_dump()
end
! ---
subroutine KMat_tilde_dump()
implicit none
integer :: i, j, k, l
integer :: isym, ms2, st, iii
character(16) :: corb
double precision :: t1, t2
integer, allocatable :: orbsym(:)
print *, ' generating FCIDUMP'
call wall_time(t1)
PROVIDE mo_bi_ortho_tc_two_e_chemist
PROVIDE mo_bi_ortho_tc_one_e
isym = 1
ms2 = elec_alpha_num - elec_beta_num
st = 0
iii = 0
allocate(orbsym(mo_num))
orbsym(1:mo_num) = 1
open(33, file='FCIDUMP', action='write')
write(33,'("&",a)') 'FCI'
write(33,'(1x,a,"=",i0,",")') 'NORB', mo_num
write(33,'(1x,a,"=",i0,",")') 'NELEC', elec_num
write(33,'(1x,a,"=",i0,",")') 'MS2', ms2
write(33,'(1x,a,"=",i0,",")') 'ISYM', isym
write(corb,'(i0)') mo_num
write(33,'(1x,a,"=",'//corb//'(i0,","))') 'ORBSYM', orbsym
write(33,'(1x,a,"=",i0,",")') 'ST', st
write(33,'(1x,a,"=",i0,",")') 'III', iii
write(33,'(1x,a,"=",i0,",")') 'OCC', (elec_num-ms2)/2+ms2
write(33,'(1x,a,"=",i0,",")') 'CLOSED', 2*elec_alpha_num
write(33,'(1x,"/")')
do l = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do i = 1, mo_num
! TCHint convention
write(33, '(E15.7, 4X, 4(I4, 2X))') mo_bi_ortho_tc_two_e_chemist(j,i,l,k), i, j, k, l
enddo
enddo
enddo
enddo
do j = 1, mo_num
do i = 1, mo_num
! TCHint convention
write(33, '(E15.7, 4X, 4(I4, 2X))') mo_bi_ortho_tc_one_e(i,j), i, j, 0, 0
enddo
enddo
close(33)
deallocate(orbsym)
call wall_time(t2)
print *, ' end after (min)', (t2-t1)/60.d0
return
end subroutine KMat_tilde_dump
! ---
subroutine ERI_dump()
implicit none
integer :: i, j, k, l
double precision, allocatable :: a1(:,:,:,:), a2(:,:,:,:)
PROVIDE mo_r_coef mo_l_coef
allocate(a2(ao_num,ao_num,ao_num,mo_num))
call dgemm( 'T', 'N', ao_num*ao_num*ao_num, mo_num, ao_num, 1.d0 &
, ao_two_e_coul(1,1,1,1), ao_num, mo_l_coef(1,1), ao_num &
, 0.d0 , a2(1,1,1,1), ao_num*ao_num*ao_num)
allocate(a1(ao_num,ao_num,mo_num,mo_num))
call dgemm( 'T', 'N', ao_num*ao_num*mo_num, mo_num, ao_num, 1.d0 &
, a2(1,1,1,1), ao_num, mo_r_coef(1,1), ao_num &
, 0.d0, a1(1,1,1,1), ao_num*ao_num*mo_num)
deallocate(a2)
allocate(a2(ao_num,mo_num,mo_num,mo_num))
call dgemm( 'T', 'N', ao_num*mo_num*mo_num, mo_num, ao_num, 1.d0 &
, a1(1,1,1,1), ao_num, mo_l_coef(1,1), ao_num &
, 0.d0, a2(1,1,1,1), ao_num*mo_num*mo_num)
deallocate(a1)
allocate(a1(mo_num,mo_num,mo_num,mo_num))
call dgemm( 'T', 'N', mo_num*mo_num*mo_num, mo_num, ao_num, 1.d0 &
, a2(1,1,1,1), ao_num, mo_r_coef(1,1), ao_num &
, 0.d0, a1(1,1,1,1), mo_num*mo_num*mo_num)
deallocate(a2)
open(33, file='ERI.dat', action='write')
do l = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do i = 1, mo_num
write(33, '(4(I4, 2X), 4X, E15.7)') i, j, k, l, a1(i,j,k,l)
enddo
enddo
enddo
enddo
close(33)
deallocate(a1)
return
end subroutine ERI_dump
! ---
subroutine LMat_tilde_dump()
implicit none
integer :: i, j, k, l, m, n
double precision :: integral
double precision :: t1, t2
print *, ' generating TCDUMP'
call wall_time(t1)
PROVIDE mo_l_coef mo_r_coef
open(33, file='TCDUMP', action='write')
write(33, '(4X, I4)') mo_num
do n = 1, mo_num
do m = 1, mo_num
do l = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do i = 1, mo_num
! < i j k | -L | l m n > with a BI-ORTHONORMAL MOLECULAR ORBITALS
call give_integrals_3_body_bi_ort(i, j, k, l, m, n, integral)
!write(33, '(6(I4, 2X), 4X, E15.7)') i, j, k, l, m, n, integral
! TCHint convention
if(dabs(integral).gt.1d-10) then
write(33, '(E15.7, 4X, 6(I4, 2X))') -integral/3.d0, i, j, k, l, m, n
!write(33, '(E15.7, 4X, 6(I4, 2X))') -integral/3.d0, l, m, n, i, j, k
endif
enddo
enddo
enddo
enddo
enddo
enddo
close(33)
call wall_time(t2)
print *, ' end after (min)', (t2-t1)/60.d0
return
end subroutine LMat_tilde_dump
! ---

21
src/tc_bi_ortho/print_tc_energy.irp.f
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@ -1,19 +1,32 @@
program print_tc_energy
implicit none
BEGIN_DOC
! TODO : Put the documentation of the program here
! TODO : Put the documentation of the program here
END_DOC
implicit none
print *, 'Hello world'
my_grid_becke = .True.
my_n_pt_r_grid = 30
my_n_pt_a_grid = 50
!my_n_pt_r_grid = 100
!my_n_pt_a_grid = 170
!my_n_pt_r_grid = 100
!my_n_pt_a_grid = 266
read_wf = .True.
touch read_wf
PROVIDE j1b_type
print*, 'j1b_type = ', j1b_type
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
call write_tc_energy
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
call write_tc_energy()
end

2
src/tc_bi_ortho/slater_tc_slow.irp.f
View File

@ -55,7 +55,7 @@ subroutine htilde_mu_mat_bi_ortho_slow(key_j, key_i, Nint, hmono, htwoe, hthree,
hmono = 0.d0
htwoe = 0.d0
htot = 0.d0
hthree = 0.D0
hthree = 0.d0
call get_excitation_degree(key_i, key_j, degree, Nint)
if(degree.gt.2) return

13
src/tc_bi_ortho/tc_utils.irp.f
View File

@ -5,27 +5,34 @@ subroutine write_tc_energy()
integer :: i, j, k
double precision :: hmono, htwoe, hthree, htot
double precision :: E_TC, O_TC
double precision :: E_1e, E_2e, E_3e
do k = 1, n_states
E_TC = 0.d0
E_1e = 0.d0
E_2e = 0.d0
E_3e = 0.d0
do i = 1, N_det
do j = 1, N_det
!htot = htilde_matrix_elmt_bi_ortho(i,j)
call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,i), psi_det(1,1,j), N_int, hmono, htwoe, hthree, htot)
E_TC = E_TC + psi_l_coef_bi_ortho(i,k) * psi_r_coef_bi_ortho(j,k) * htot
!E_TC = E_TC + leigvec_tc_bi_orth(i,k) * reigvec_tc_bi_orth(j,k) * htot
E_1e = E_1e + psi_l_coef_bi_ortho(i,k) * psi_r_coef_bi_ortho(j,k) * hmono
E_2e = E_2e + psi_l_coef_bi_ortho(i,k) * psi_r_coef_bi_ortho(j,k) * htwoe
E_3e = E_3e + psi_l_coef_bi_ortho(i,k) * psi_r_coef_bi_ortho(j,k) * hthree
enddo
enddo
O_TC = 0.d0
do i = 1, N_det
!O_TC = O_TC + leigvec_tc_bi_orth(i,k) * reigvec_tc_bi_orth(i,k)
O_TC = O_TC + psi_l_coef_bi_ortho(i,k) * psi_r_coef_bi_ortho(i,k)
enddo
print *, ' state :', k
print *, " E_TC = ", E_TC / O_TC
print *, " E_1e = ", E_1e / O_TC
print *, " E_2e = ", E_2e / O_TC
print *, " E_3e = ", E_3e / O_TC
print *, " O_TC = ", O_TC
enddo

125
src/tc_bi_ortho/test_tc_bi_ortho.irp.f
View File

@ -19,6 +19,9 @@ program tc_bi_ortho
! call timing_double
call test_no()
!call test_no_aba()
!call test_no_aab()
!call test_no_aaa()
end
subroutine test_h_u0
@ -297,4 +300,126 @@ end
! ---
subroutine test_no_aba()
implicit none
integer :: i, j, k, l
double precision :: accu, contrib, new, ref, thr
print*, ' testing no_aba_contraction ...'
thr = 1d-8
PROVIDE no_aba_contraction_v0
PROVIDE no_aba_contraction
accu = 0.d0
do i = 1, mo_num
do j = 1, mo_num
do k = 1, mo_num
do l = 1, mo_num
new = no_aba_contraction (l,k,j,i)
ref = no_aba_contraction_v0(l,k,j,i)
contrib = dabs(new - ref)
accu += contrib
if(contrib .gt. thr) then
print*, ' problem on no_aba_contraction'
print*, l, k, j, i
print*, ref, new, contrib
stop
endif
enddo
enddo
enddo
enddo
print*, ' accu on no_aba_contraction = ', accu / dble(mo_num)**4
return
end
! ---
subroutine test_no_aab()
implicit none
integer :: i, j, k, l
double precision :: accu, contrib, new, ref, thr
print*, ' testing no_aab_contraction ...'
thr = 1d-8
PROVIDE no_aab_contraction_v0
PROVIDE no_aab_contraction
accu = 0.d0
do i = 1, mo_num
do j = 1, mo_num
do k = 1, mo_num
do l = 1, mo_num
new = no_aab_contraction (l,k,j,i)
ref = no_aab_contraction_v0(l,k,j,i)
contrib = dabs(new - ref)
accu += contrib
if(contrib .gt. thr) then
print*, ' problem on no_aab_contraction'
print*, l, k, j, i
print*, ref, new, contrib
stop
endif
enddo
enddo
enddo
enddo
print*, ' accu on no_aab_contraction = ', accu / dble(mo_num)**4
return
end
! ---
subroutine test_no_aaa()
implicit none
integer :: i, j, k, l
double precision :: accu, contrib, new, ref, thr
print*, ' testing no_aaa_contraction ...'
thr = 1d-8
PROVIDE no_aaa_contraction_v0
PROVIDE no_aaa_contraction
accu = 0.d0
do i = 1, mo_num
do j = 1, mo_num
do k = 1, mo_num
do l = 1, mo_num
new = no_aaa_contraction (l,k,j,i)
ref = no_aaa_contraction_v0(l,k,j,i)
contrib = dabs(new - ref)
accu += contrib
if(contrib .gt. thr) then
print*, ' problem on no_aaa_contraction'
print*, l, k, j, i
print*, ref, new, contrib
stop
endif
enddo
enddo
enddo
enddo
print*, ' accu on no_aaa_contraction = ', accu / dble(mo_num)**4
return
end
! ---

6
src/tc_keywords/EZFIO.cfg
View File

@ -130,6 +130,12 @@ doc: exponents of the 1-body Jastrow
interface: ezfio
size: (nuclei.nucl_num)
[j1b_pen_coef]
type: double precision
doc: coefficients of the 1-body Jastrow
interface: ezfio
size: (nuclei.nucl_num)
[j1b_coeff]
type: double precision
doc: coeff of the 1-body Jastrow

63
src/tc_keywords/j1b_pen.irp.f
View File

@ -1,17 +1,22 @@
! ---
BEGIN_PROVIDER [ double precision, j1b_pen, (nucl_num) ]
BEGIN_PROVIDER [ double precision, j1b_pen , (nucl_num) ]
&BEGIN_PROVIDER [ double precision, j1b_pen_coef, (nucl_num) ]
BEGIN_DOC
! exponents of the 1-body Jastrow
! parameters of the 1-body Jastrow
END_DOC
implicit none
logical :: exists
integer :: i
integer :: ierr
PROVIDE ezfio_filename
! ---
if (mpi_master) then
call ezfio_has_tc_keywords_j1b_pen(exists)
endif
@ -23,7 +28,6 @@ BEGIN_PROVIDER [ double precision, j1b_pen, (nucl_num) ]
IRP_IF MPI
include 'mpif.h'
integer :: ierr
call MPI_BCAST(j1b_pen, (nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read j1b_pen with MPI'
@ -31,7 +35,6 @@ BEGIN_PROVIDER [ double precision, j1b_pen, (nucl_num) ]
IRP_ENDIF
if (exists) then
if (mpi_master) then
write(6,'(A)') '.. >>>>> [ IO READ: j1b_pen ] <<<<< ..'
call ezfio_get_tc_keywords_j1b_pen(j1b_pen)
@ -42,19 +45,54 @@ BEGIN_PROVIDER [ double precision, j1b_pen, (nucl_num) ]
endif
IRP_ENDIF
endif
else
integer :: i
do i = 1, nucl_num
j1b_pen(i) = 1d5
enddo
endif
print*,'parameters for nuclei jastrow'
do i = 1, nucl_num
print*,'i,Z,j1b_pen(i)',i,nucl_charge(i),j1b_pen(i)
enddo
! ---
if (mpi_master) then
call ezfio_has_tc_keywords_j1b_pen_coef(exists)
endif
IRP_IF MPI_DEBUG
print *, irp_here, mpi_rank
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
IRP_ENDIF
IRP_IF MPI
call MPI_BCAST(j1b_pen_coef, (nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read j1b_pen_coef with MPI'
endif
IRP_ENDIF
if (exists) then
if (mpi_master) then
write(6,'(A)') '.. >>>>> [ IO READ: j1b_pen_coef ] <<<<< ..'
call ezfio_get_tc_keywords_j1b_pen_coef(j1b_pen_coef)
IRP_IF MPI
call MPI_BCAST(j1b_pen_coef, (nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read j1b_pen_coef with MPI'
endif
IRP_ENDIF
endif
else
do i = 1, nucl_num
j1b_pen_coef(i) = 1d0
enddo
endif
! ---
print *, ' parameters for nuclei jastrow'
print *, ' i, Z, j1b_pen, j1b_pen_coef'
do i = 1, nucl_num
write(*,"(I4, 2x, 3(E15.7, 2X))"), i, nucl_charge(i), j1b_pen(i), j1b_pen_coef(i)
enddo
END_PROVIDER
@ -114,3 +152,4 @@ BEGIN_PROVIDER [ double precision, j1b_coeff, (nucl_num) ]
END_PROVIDER
! ---

55
src/tc_scf/fock_three_hermit.irp.f
View File

@ -1,30 +1,36 @@
! ---
BEGIN_PROVIDER [ double precision, fock_3_mat, (mo_num, mo_num)]
implicit none
implicit none
integer :: i,j
double precision :: contrib
fock_3_mat = 0.d0
if(.not.bi_ortho.and.three_body_h_tc)then
call give_fock_ia_three_e_total(1,1,contrib)
!! !$OMP PARALLEL &
!! !$OMP DEFAULT (NONE) &
!! !$OMP PRIVATE (i,j,m,integral) &
!! !$OMP SHARED (mo_num,three_body_3_index)
!! !$OMP DO SCHEDULE (guided) COLLAPSE(3)
do i = 1, mo_num
do j = 1, mo_num
call give_fock_ia_three_e_total(j,i,contrib)
fock_3_mat(j,i) = -contrib
enddo
enddo
else if(bi_ortho.and.three_body_h_tc)then
!! !$OMP END DO
!! !$OMP END PARALLEL
!! do i = 1, mo_num
!! do j = 1, i-1
!! mat_three(j,i) = mat_three(i,j)
!! enddo
!! enddo
endif
if(.not.bi_ortho .and. three_body_h_tc) then
call give_fock_ia_three_e_total(1, 1, contrib)
!! !$OMP PARALLEL &
!! !$OMP DEFAULT (NONE) &
!! !$OMP PRIVATE (i,j,m,integral) &
!! !$OMP SHARED (mo_num,three_body_3_index)
!! !$OMP DO SCHEDULE (guided) COLLAPSE(3)
do i = 1, mo_num
do j = 1, mo_num
call give_fock_ia_three_e_total(j,i,contrib)
fock_3_mat(j,i) = -contrib
enddo
enddo
!else if(bi_ortho.and.three_body_h_tc) then
!! !$OMP END DO
!! !$OMP END PARALLEL
!! do i = 1, mo_num
!! do j = 1, i-1
!! mat_three(j,i) = mat_three(i,j)
!! enddo
!! enddo
endif
END_PROVIDER
@ -72,6 +78,7 @@ end
! ---
! TODO DGEMM
BEGIN_PROVIDER [double precision, diag_three_elem_hf]
implicit none
@ -100,7 +107,7 @@ BEGIN_PROVIDER [double precision, diag_three_elem_hf]
do i = 1, elec_beta_num
do j = 1, elec_beta_num
do k = 1, elec_beta_num
call give_integrals_3_body(k, j, i, j, i, k,exchange_int_231)
call give_integrals_3_body(k, j, i, j, i, k, exchange_int_231)
diag_three_elem_hf += two_third * exchange_int_231
enddo
enddo

332
src/tc_scf/molden_lr_mos.irp.f
View File

@ -1,6 +1,9 @@
program molden
! ---
program molden_lr_mos
BEGIN_DOC
! TODO : Put the documentation of the program here
! TODO : Put the documentation of the program here
END_DOC
implicit none
@ -14,13 +17,21 @@ program molden
! my_n_pt_a_grid = 26 ! small grid for quick debug
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
call molden_lr
!call molden_lr
call molden_l()
call molden_r()
end
! ---
subroutine molden_lr
implicit none
BEGIN_DOC
! Produces a Molden file
END_DOC
implicit none
character*(128) :: output
integer :: i_unit_output,getUnitAndOpen
integer :: i,j,k,l
@ -37,7 +48,7 @@ subroutine molden_lr
write(i_unit_output,'(A)') '[Atoms] Angs'
do i = 1, nucl_num
write(i_unit_output,'(A2,2X,I4,2X,I4,3(2X,F15.10))') &
write(i_unit_output,'(A2,2X,I4,2X,I4,3(2X,F15.10))') &
trim(element_name(int(nucl_charge(i)))), &
i, &
int(nucl_charge(i)), &
@ -174,3 +185,314 @@ subroutine molden_lr
close(i_unit_output)
end
! ---
subroutine molden_l()
BEGIN_DOC
! Produces a Molden file
END_DOC
implicit none
character*(128) :: output
integer :: i_unit_output, getUnitAndOpen
integer :: i, j, k, l
double precision, parameter :: a0 = 0.529177249d0
PROVIDE ezfio_filename
PROVIDE mo_l_coef
output=trim(ezfio_filename)//'_left.mol'
print*,'output = ',trim(output)
i_unit_output = getUnitAndOpen(output,'w')
write(i_unit_output,'(A)') '[Molden Format]'
write(i_unit_output,'(A)') '[Atoms] Angs'
do i = 1, nucl_num
write(i_unit_output,'(A2,2X,I4,2X,I4,3(2X,F15.10))') &
trim(element_name(int(nucl_charge(i)))), &
i, &
int(nucl_charge(i)), &
nucl_coord(i,1)*a0, nucl_coord(i,2)*a0, nucl_coord(i,3)*a0
enddo
write(i_unit_output,'(A)') '[GTO]'
character*(1) :: character_shell
integer :: i_shell,i_prim,i_ao
integer :: iorder(ao_num)
integer :: nsort(ao_num)
i_shell = 0
i_prim = 0
do i=1,nucl_num
write(i_unit_output,*) i, 0
do j=1,nucl_num_shell_aos(i)
i_shell +=1
i_ao = nucl_list_shell_aos(i,j)
character_shell = trim(ao_l_char(i_ao))
write(i_unit_output,*) character_shell, ao_prim_num(i_ao), '1.00'
do k = 1, ao_prim_num(i_ao)
i_prim +=1
write(i_unit_output,'(E20.10,2X,E20.10)') ao_expo(i_ao,k), ao_coef(i_ao,k)
enddo
l = i_ao
do while ( ao_l(l) == ao_l(i_ao) )
nsort(l) = i*10000 + j*100
l += 1
if (l > ao_num) exit
enddo
enddo
write(i_unit_output,*)''
enddo
do i=1,ao_num
iorder(i) = i
! p
if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 0 )) then
nsort(i) += 1
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 0 )) then
nsort(i) += 2
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 1 )) then
nsort(i) += 3
! d
else if ((ao_power(i,1) == 2 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 0 )) then
nsort(i) += 1
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 2 ).and.(ao_power(i,3) == 0 )) then
nsort(i) += 2
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 2 )) then
nsort(i) += 3
else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 0 )) then
nsort(i) += 4
else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 1 )) then
nsort(i) += 5
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 1 )) then
nsort(i) += 6
! f
else if ((ao_power(i,1) == 3 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 0 )) then
nsort(i) += 1
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 3 ).and.(ao_power(i,3) == 0 )) then
nsort(i) += 2
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 3 )) then
nsort(i) += 3
else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 2 ).and.(ao_power(i,3) == 0 )) then
nsort(i) += 4
else if ((ao_power(i,1) == 2 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 0 )) then
nsort(i) += 5
else if ((ao_power(i,1) == 2 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 1 )) then
nsort(i) += 6
else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 2 )) then
nsort(i) += 7
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 2 )) then
nsort(i) += 8
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 2 ).and.(ao_power(i,3) == 1 )) then
nsort(i) += 9
else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 1 )) then
nsort(i) += 10
! g
else if ((ao_power(i,1) == 4 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 0 )) then
nsort(i) += 1
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 4 ).and.(ao_power(i,3) == 0 )) then
nsort(i) += 2
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 4 )) then
nsort(i) += 3
else if ((ao_power(i,1) == 3 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 0 )) then
nsort(i) += 4
else if ((ao_power(i,1) == 3 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 1 )) then
nsort(i) += 5
else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 3 ).and.(ao_power(i,3) == 0 )) then
nsort(i) += 6
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 3 ).and.(ao_power(i,3) == 1 )) then
nsort(i) += 7
else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 3 )) then
nsort(i) += 8
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 3 )) then
nsort(i) += 9
else if ((ao_power(i,1) == 2 ).and.(ao_power(i,2) == 2 ).and.(ao_power(i,3) == 0 )) then
nsort(i) += 10
else if ((ao_power(i,1) == 2 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 2 )) then
nsort(i) += 11
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 2 ).and.(ao_power(i,3) == 2 )) then
nsort(i) += 12
else if ((ao_power(i,1) == 2 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 1 )) then
nsort(i) += 13
else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 2 ).and.(ao_power(i,3) == 1 )) then
nsort(i) += 14
else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 2 )) then
nsort(i) += 15
endif
enddo
call isort(nsort,iorder,ao_num)
write(i_unit_output,'(A)') '[MO]'
do i=1,mo_num
write (i_unit_output,*) 'Sym= 1'
write (i_unit_output,*) 'Ene=', Fock_matrix_tc_mo_tot(i,i)
write (i_unit_output,*) 'Spin= Alpha'
write (i_unit_output,*) 'Occup=', mo_occ(i)
do j=1,ao_num
write(i_unit_output, '(I6,2X,E20.10)') j, mo_l_coef(iorder(j),i)
enddo
enddo
close(i_unit_output)
end
! ---
subroutine molden_r()
BEGIN_DOC
! Produces a Molden file
END_DOC
implicit none
character*(128) :: output
integer :: i_unit_output, getUnitAndOpen
integer :: i, j, k, l
double precision, parameter :: a0 = 0.529177249d0
PROVIDE ezfio_filename
output=trim(ezfio_filename)//'_right.mol'
print*,'output = ',trim(output)
i_unit_output = getUnitAndOpen(output,'w')
write(i_unit_output,'(A)') '[Molden Format]'
write(i_unit_output,'(A)') '[Atoms] Angs'
do i = 1, nucl_num
write(i_unit_output,'(A2,2X,I4,2X,I4,3(2X,F15.10))') &
trim(element_name(int(nucl_charge(i)))), &
i, &
int(nucl_charge(i)), &
nucl_coord(i,1)*a0, nucl_coord(i,2)*a0, nucl_coord(i,3)*a0
enddo
write(i_unit_output,'(A)') '[GTO]'
character*(1) :: character_shell
integer :: i_shell,i_prim,i_ao
integer :: iorder(ao_num)
integer :: nsort(ao_num)
i_shell = 0
i_prim = 0
do i=1,nucl_num
write(i_unit_output,*) i, 0
do j=1,nucl_num_shell_aos(i)
i_shell +=1
i_ao = nucl_list_shell_aos(i,j)
character_shell = trim(ao_l_char(i_ao))
write(i_unit_output,*) character_shell, ao_prim_num(i_ao), '1.00'
do k = 1, ao_prim_num(i_ao)
i_prim +=1
write(i_unit_output,'(E20.10,2X,E20.10)') ao_expo(i_ao,k), ao_coef(i_ao,k)
enddo
l = i_ao
do while ( ao_l(l) == ao_l(i_ao) )
nsort(l) = i*10000 + j*100
l += 1
if (l > ao_num) exit
enddo
enddo
write(i_unit_output,*)''
enddo
do i=1,ao_num
iorder(i) = i
! p
if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 0 )) then
nsort(i) += 1
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 0 )) then
nsort(i) += 2
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 1 )) then
nsort(i) += 3
! d
else if ((ao_power(i,1) == 2 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 0 )) then
nsort(i) += 1
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 2 ).and.(ao_power(i,3) == 0 )) then
nsort(i) += 2
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 2 )) then
nsort(i) += 3
else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 0 )) then
nsort(i) += 4
else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 1 )) then
nsort(i) += 5
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 1 )) then
nsort(i) += 6
! f
else if ((ao_power(i,1) == 3 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 0 )) then
nsort(i) += 1
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 3 ).and.(ao_power(i,3) == 0 )) then
nsort(i) += 2
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 3 )) then
nsort(i) += 3
else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 2 ).and.(ao_power(i,3) == 0 )) then
nsort(i) += 4
else if ((ao_power(i,1) == 2 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 0 )) then
nsort(i) += 5
else if ((ao_power(i,1) == 2 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 1 )) then
nsort(i) += 6
else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 2 )) then
nsort(i) += 7
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 2 )) then
nsort(i) += 8
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 2 ).and.(ao_power(i,3) == 1 )) then
nsort(i) += 9
else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 1 )) then
nsort(i) += 10
! g
else if ((ao_power(i,1) == 4 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 0 )) then
nsort(i) += 1
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 4 ).and.(ao_power(i,3) == 0 )) then
nsort(i) += 2
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 4 )) then
nsort(i) += 3
else if ((ao_power(i,1) == 3 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 0 )) then
nsort(i) += 4
else if ((ao_power(i,1) == 3 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 1 )) then
nsort(i) += 5
else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 3 ).and.(ao_power(i,3) == 0 )) then
nsort(i) += 6
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 3 ).and.(ao_power(i,3) == 1 )) then
nsort(i) += 7
else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 3 )) then
nsort(i) += 8
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 3 )) then
nsort(i) += 9
else if ((ao_power(i,1) == 2 ).and.(ao_power(i,2) == 2 ).and.(ao_power(i,3) == 0 )) then
nsort(i) += 10
else if ((ao_power(i,1) == 2 ).and.(ao_power(i,2) == 0 ).and.(ao_power(i,3) == 2 )) then
nsort(i) += 11
else if ((ao_power(i,1) == 0 ).and.(ao_power(i,2) == 2 ).and.(ao_power(i,3) == 2 )) then
nsort(i) += 12
else if ((ao_power(i,1) == 2 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 1 )) then
nsort(i) += 13
else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 2 ).and.(ao_power(i,3) == 1 )) then
nsort(i) += 14
else if ((ao_power(i,1) == 1 ).and.(ao_power(i,2) == 1 ).and.(ao_power(i,3) == 2 )) then
nsort(i) += 15
endif
enddo
call isort(nsort, iorder, ao_num)
write(i_unit_output,'(A)') '[MO]'
do i=1,mo_num
write (i_unit_output,*) 'Sym= 1'
write (i_unit_output,*) 'Ene=', Fock_matrix_tc_mo_tot(i,i)
write (i_unit_output,*) 'Spin= Alpha'
write (i_unit_output,*) 'Occup=', mo_occ(i)
do j=1,ao_num
write(i_unit_output, '(I6,2X,E20.10)') j, mo_r_coef(iorder(j),i)
enddo
enddo
close(i_unit_output)
end

58
src/tc_scf/print_tcscf_energy.irp.f Normal file
View File

@ -0,0 +1,58 @@
program print_tcscf_energy
BEGIN_DOC
! TODO : Put the documentation of the program here
END_DOC
implicit none
print *, 'Hello world'
my_grid_becke = .True.
!my_n_pt_r_grid = 30
!my_n_pt_a_grid = 50
my_n_pt_r_grid = 100
my_n_pt_a_grid = 170
!my_n_pt_r_grid = 100
!my_n_pt_a_grid = 266
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
call main()
end
! ---
subroutine main()
implicit none
double precision :: etc_tot, etc_1e, etc_2e, etc_3e
PROVIDE mu_erf
PROVIDE j1b_type
print*, ' mu_erf = ', mu_erf
print*, ' j1b_type = ', j1b_type
etc_tot = TC_HF_energy
etc_1e = TC_HF_one_e_energy
etc_2e = TC_HF_two_e_energy
etc_3e = 0.d0
if(three_body_h_tc) then
!etc_3e = diag_three_elem_hf
etc_3e = tcscf_energy_3e_naive
endif
print *, " E_TC = ", etc_tot
print *, " E_1e = ", etc_1e
print *, " E_2e = ", etc_2e
print *, " E_3e = ", etc_3e
return
end subroutine main
! ---

9
src/tc_scf/tc_scf.irp.f
View File

@ -13,8 +13,13 @@ program tc_scf
print *, ' starting ...'
my_grid_becke = .True.
my_n_pt_r_grid = 30
my_n_pt_a_grid = 50
!my_n_pt_r_grid = 30
!my_n_pt_a_grid = 50
my_n_pt_r_grid = 100
my_n_pt_a_grid = 170
! my_n_pt_r_grid = 10 ! small grid for quick debug
! my_n_pt_a_grid = 26 ! small grid for quick debug
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid

80
src/tc_scf/tcscf_energy_naive.irp.f Normal file
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@ -0,0 +1,80 @@
! ---
BEGIN_PROVIDER [double precision, tcscf_energy_3e_naive]
implicit none
integer :: i, j, k
integer :: neu, ned, D(elec_num)
integer :: ii, jj, kk
integer :: si, sj, sk
double precision :: I_ijk, I_jki, I_kij, I_jik, I_ikj, I_kji
double precision :: I_tot
PROVIDE mo_l_coef mo_r_coef
neu = elec_alpha_num
ned = elec_beta_num
if (neu > 0) D(1:neu) = [(2*i-1, i = 1, neu)]
if (ned > 0) D(neu+1:neu+ned) = [(2*i, i = 1, ned)]
!print*, "D = "
!do i = 1, elec_num
! ii = (D(i) - 1) / 2 + 1
! si = mod(D(i), 2)
! print*, i, D(i), ii, si
!enddo
tcscf_energy_3e_naive = 0.d0
do i = 1, elec_num - 2
ii = (D(i) - 1) / 2 + 1
si = mod(D(i), 2)
do j = i + 1, elec_num - 1
jj = (D(j) - 1) / 2 + 1
sj = mod(D(j), 2)
do k = j + 1, elec_num
kk = (D(k) - 1) / 2 + 1
sk = mod(D(k), 2)
call give_integrals_3_body_bi_ort(ii, jj, kk, ii, jj, kk, I_ijk)
I_tot = I_ijk
if(sj==si .and. sk==sj) then
call give_integrals_3_body_bi_ort(ii, jj, kk, jj, kk, ii, I_jki)
I_tot += I_jki
endif
if(sk==si .and. si==sj) then
call give_integrals_3_body_bi_ort(ii, jj, kk, kk, ii, jj, I_kij)
I_tot += I_kij
endif
if(sj==si) then
call give_integrals_3_body_bi_ort(ii, jj, kk, jj, ii, kk, I_jik)
I_tot -= I_jik
endif
if(sk==sj) then
call give_integrals_3_body_bi_ort(ii, jj, kk, ii, kk, jj, I_ikj)
I_tot -= I_ikj
endif
if(sk==si) then
call give_integrals_3_body_bi_ort(ii, jj, kk, kk, jj, ii, I_kji)
I_tot -= I_kji
endif
tcscf_energy_3e_naive += I_tot
enddo
enddo
enddo
tcscf_energy_3e_naive = -tcscf_energy_3e_naive
END_PROVIDER
! ---

77
src/tc_scf/three_e_energy_bi_ortho.irp.f
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@ -1,24 +1,32 @@
subroutine contrib_3e_diag_sss(i,j,k,integral)
implicit none
integer, intent(in) :: i,j,k
BEGIN_DOC
! returns the pure same spin contribution to diagonal matrix element of 3e term
END_DOC
double precision, intent(out) :: integral
double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int, c_3_int, c_minus_3_int
call give_integrals_3_body_bi_ort(i, k, j, i, k, j, direct_int )!!! < i k j | i k j >
call give_integrals_3_body_bi_ort(i, k, j, j, i, k, c_3_int) ! < i k j | j i k >
call give_integrals_3_body_bi_ort(i, k, j, k, j, i, c_minus_3_int)! < i k j | k j i >
integral = direct_int + c_3_int + c_minus_3_int
! negative terms :: exchange contrib
call give_integrals_3_body_bi_ort(i, k, j, j, k, i, exch_13_int)!!! < i k j | j k i > : E_13
call give_integrals_3_body_bi_ort(i, k, j, i, j, k, exch_23_int)!!! < i k j | i j k > : E_23
call give_integrals_3_body_bi_ort(i, k, j, k, i, j, exch_12_int)!!! < i k j | k i j > : E_12
integral += - exch_13_int - exch_23_int - exch_12_int
integral = -integral
subroutine contrib_3e_diag_sss(i, j, k, integral)
BEGIN_DOC
! returns the pure same spin contribution to diagonal matrix element of 3e term
END_DOC
implicit none
integer, intent(in) :: i, j, k
double precision, intent(out) :: integral
double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int, c_3_int, c_minus_3_int
call give_integrals_3_body_bi_ort(i, k, j, i, k, j, direct_int )!!! < i k j | i k j >
call give_integrals_3_body_bi_ort(i, k, j, j, i, k, c_3_int) ! < i k j | j i k >
call give_integrals_3_body_bi_ort(i, k, j, k, j, i, c_minus_3_int)! < i k j | k j i >
integral = direct_int + c_3_int + c_minus_3_int
! negative terms :: exchange contrib
call give_integrals_3_body_bi_ort(i, k, j, j, k, i, exch_13_int)!!! < i k j | j k i > : E_13
call give_integrals_3_body_bi_ort(i, k, j, i, j, k, exch_23_int)!!! < i k j | i j k > : E_23
call give_integrals_3_body_bi_ort(i, k, j, k, i, j, exch_12_int)!!! < i k j | k i j > : E_12
integral += - exch_13_int - exch_23_int - exch_12_int
integral = -integral
end
! ---
subroutine contrib_3e_diag_soo(i,j,k,integral)
implicit none
integer, intent(in) :: i,j,k
@ -51,23 +59,30 @@ subroutine give_aaa_contrib_bis(integral_aaa)
end
! ---
subroutine give_aaa_contrib(integral_aaa)
implicit none
double precision, intent(out) :: integral_aaa
double precision :: integral
integer :: i,j,k
integral_aaa = 0.d0
do i = 1, elec_alpha_num
do j = 1, elec_alpha_num
do k = 1, elec_alpha_num
call contrib_3e_diag_sss(i,j,k,integral)
integral_aaa += integral
enddo
implicit none
integer :: i, j, k
double precision :: integral
double precision, intent(out) :: integral_aaa
integral_aaa = 0.d0
do i = 1, elec_alpha_num
do j = 1, elec_alpha_num
do k = 1, elec_alpha_num
call contrib_3e_diag_sss(i, j, k, integral)
integral_aaa += integral
enddo
enddo
enddo
enddo
integral_aaa *= 1.d0/6.d0
integral_aaa *= 1.d0/6.d0
return
end
! ---
subroutine give_aab_contrib(integral_aab)
implicit none