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DGEMM for fock_3e_uhf_mo_cs: OK

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This commit is contained in:
Abdallah Ammar 2023-08-30 18:49:09 +02:00
parent 53041958a6
commit 5ca864b7b0
2 changed files with 402 additions and 8 deletions
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364
src/tc_scf/fock_3e_bi_ortho_uhf.irp.f
View File

@ -3,6 +3,356 @@
BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_cs, (mo_num, mo_num)]
implicit none
integer :: a, b, i, j, ipoint
double precision :: ti, tf
double precision :: loc_1, loc_2
double precision, allocatable :: tmpval_1(:), tmpvec_1(:,:)
double precision, allocatable :: tmpval_omp(:), tmpvec_omp(:,:), tmpten_omp(:,:,:)
double precision, allocatable :: tmp_1(:,:), tmp_2(:,:,:,:)
double precision, allocatable :: tmp_3(:,:,:), tmp_4(:,:,:)
PROVIDE mo_l_coef mo_r_coef
print *, ' PROVIDING fock_3e_uhf_mo_cs ...'
call wall_time(ti)
! ---
allocate(tmpvec_1(n_points_final_grid,3), tmpval_1(n_points_final_grid))
tmpvec_1 = 0.d0
tmpval_1 = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, tmpval_omp, tmpvec_omp) &
!$OMP SHARED (n_points_final_grid, elec_beta_num, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, tmpval_1, tmpvec_1)
allocate(tmpvec_omp(n_points_final_grid,3), tmpval_omp(n_points_final_grid))
tmpvec_omp = 0.d0
tmpval_omp = 0.d0
!$OMP DO
do i = 1, elec_beta_num
do ipoint = 1, n_points_final_grid
tmpvec_omp(ipoint,1) += int2_grad1_u12_bimo_t(ipoint,1,i,i)
tmpvec_omp(ipoint,2) += int2_grad1_u12_bimo_t(ipoint,2,i,i)
tmpvec_omp(ipoint,3) += int2_grad1_u12_bimo_t(ipoint,3,i,i)
tmpval_omp(ipoint) += mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i)
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
do ipoint = 1, n_points_final_grid
tmpvec_1(ipoint,1) += tmpvec_omp(ipoint,1)
tmpvec_1(ipoint,2) += tmpvec_omp(ipoint,2)
tmpvec_1(ipoint,3) += tmpvec_omp(ipoint,3)
tmpval_1(ipoint) += tmpval_omp(ipoint)
enddo
!$OMP END CRITICAL
deallocate(tmpvec_omp, tmpval_omp)
!$OMP END PARALLEL
! ---
allocate(tmp_1(n_points_final_grid,5))
tmp_1 = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, loc_1) &
!$OMP SHARED (n_points_final_grid, tmpval_1, tmpvec_1, tmp_1)
!$OMP DO
do ipoint = 1, n_points_final_grid
loc_1 = -4.d0 * tmpval_1(ipoint)
tmp_1(ipoint,1) = loc_1 * tmpvec_1(ipoint,1)
tmp_1(ipoint,2) = loc_1 * tmpvec_1(ipoint,2)
tmp_1(ipoint,3) = loc_1 * tmpvec_1(ipoint,3)
tmp_1(ipoint,4) = -2.d0 * ( tmpvec_1(ipoint,1) * tmpvec_1(ipoint,1) &
+ tmpvec_1(ipoint,2) * tmpvec_1(ipoint,2) &
+ tmpvec_1(ipoint,3) * tmpvec_1(ipoint,3) )
tmp_1(ipoint,5) = tmpval_1(ipoint)
enddo
!$OMP END DO
!$OMP END PARALLEL
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, loc_1, tmpvec_omp) &
!$OMP SHARED (n_points_final_grid, elec_beta_num, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, tmp_1)
allocate(tmpvec_omp(n_points_final_grid,4))
tmpvec_omp = 0.d0
!$OMP DO
do i = 1, elec_beta_num
do j = 1, elec_beta_num
do ipoint = 1, n_points_final_grid
loc_1 = mos_l_in_r_array_transp(ipoint,j) * mos_r_in_r_array_transp(ipoint,i)
tmpvec_omp(ipoint,1) += 2.d0 * loc_1 * int2_grad1_u12_bimo_t(ipoint,1,i,j)
tmpvec_omp(ipoint,2) += 2.d0 * loc_1 * int2_grad1_u12_bimo_t(ipoint,2,i,j)
tmpvec_omp(ipoint,3) += 2.d0 * loc_1 * int2_grad1_u12_bimo_t(ipoint,3,i,j)
tmpvec_omp(ipoint,4) += ( int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) &
+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) &
+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i) )
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
do ipoint = 1, n_points_final_grid
tmp_1(ipoint,1) += tmpvec_omp(ipoint,1)
tmp_1(ipoint,2) += tmpvec_omp(ipoint,2)
tmp_1(ipoint,3) += tmpvec_omp(ipoint,3)
tmp_1(ipoint,4) += tmpvec_omp(ipoint,4)
enddo
!$OMP END CRITICAL
deallocate(tmpvec_omp)
!$OMP END PARALLEL
! ---
allocate(tmp_2(n_points_final_grid,5,mo_num,mo_num))
tmp_2 = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, a, b) &
!$OMP SHARED (n_points_final_grid, mo_num, &
!$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_2)
!$OMP DO
do a = 1, mo_num
do b = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp_2(ipoint,1,b,a) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,b,a)
tmp_2(ipoint,2,b,a) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,b,a)
tmp_2(ipoint,3,b,a) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,b,a)
tmp_2(ipoint,4,b,a) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,b) * mos_r_in_r_array_transp(ipoint,a)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, a, b, i, tmpten_omp) &
!$OMP SHARED (n_points_final_grid, mo_num, elec_beta_num, &
!$OMP final_weight_at_r_vector, int2_grad1_u12_bimo_t, &
!$OMP tmp_2)
allocate(tmpten_omp(n_points_final_grid,mo_num,mo_num))
tmpten_omp = 0.d0
!$OMP DO
do a = 1, mo_num
do b = 1, mo_num
do i = 1, elec_beta_num
do ipoint = 1, n_points_final_grid
tmpten_omp(ipoint,b,a) += 2.d0 * final_weight_at_r_vector(ipoint) * ( int2_grad1_u12_bimo_t(ipoint,1,b,i) * int2_grad1_u12_bimo_t(ipoint,1,i,a) &
+ int2_grad1_u12_bimo_t(ipoint,2,b,i) * int2_grad1_u12_bimo_t(ipoint,2,i,a) &
+ int2_grad1_u12_bimo_t(ipoint,3,b,i) * int2_grad1_u12_bimo_t(ipoint,3,i,a) )
enddo
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
do a = 1, mo_num
do b = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp_2(ipoint,5,b,a) += tmpten_omp(ipoint,b,a)
enddo
enddo
enddo
!$OMP END CRITICAL
deallocate(tmpten_omp)
!$OMP END PARALLEL
! ---
call dgemv( 'T', 5*n_points_final_grid, mo_num*mo_num, 1.d0 &
, tmp_2(1,1,1,1), size(tmp_2, 1) * size(tmp_2, 2) &
, tmp_1(1,1), 1 &
, 0.d0, fock_3e_uhf_mo_cs(1,1), 1)
deallocate(tmp_1, tmp_2)
! ---
allocate(tmp_3(n_points_final_grid,7,mo_num), tmp_4(n_points_final_grid,7,mo_num))
tmp_3 = 0.d0
tmp_4 = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, b, loc_1, loc_2) &
!$OMP SHARED (n_points_final_grid, mo_num, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP final_weight_at_r_vector, tmp_3, tmp_4)
!$OMP DO
do b = 1, mo_num
do ipoint = 1, n_points_final_grid
loc_1 = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,b)
loc_2 = mos_r_in_r_array_transp(ipoint,b)
tmp_3(ipoint,2,b) = loc_1
tmp_3(ipoint,7,b) = loc_1
tmp_4(ipoint,1,b) = loc_2
tmp_4(ipoint,6,b) = loc_2
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, b, i, loc_1, loc_2, tmpten_omp) &
!$OMP SHARED (n_points_final_grid, mo_num, elec_beta_num, &
!$OMP final_weight_at_r_vector, int2_grad1_u12_bimo_t, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP tmpvec_1, tmp_3, tmp_4)
allocate(tmpten_omp(n_points_final_grid,8,mo_num))
tmpten_omp = 0.d0
!$OMP DO
do b = 1, mo_num
do i = 1, elec_beta_num
do ipoint = 1, n_points_final_grid
loc_1 = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i)
loc_2 = mos_r_in_r_array_transp(ipoint,i)
tmpten_omp(ipoint,1,b) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,1,b,i)
tmpten_omp(ipoint,2,b) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,2,b,i)
tmpten_omp(ipoint,3,b) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,3,b,i)
tmpten_omp(ipoint,4,b) += 2.d0 * loc_1 * ( tmpvec_1(ipoint,1) * int2_grad1_u12_bimo_t(ipoint,1,b,i) &
+ tmpvec_1(ipoint,2) * int2_grad1_u12_bimo_t(ipoint,2,b,i) &
+ tmpvec_1(ipoint,3) * int2_grad1_u12_bimo_t(ipoint,3,b,i) )
tmpten_omp(ipoint,5,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,1,i,b)
tmpten_omp(ipoint,6,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,2,i,b)
tmpten_omp(ipoint,7,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,3,i,b)
tmpten_omp(ipoint,8,b) += 2.d0 * loc_2 * ( tmpvec_1(ipoint,1) * int2_grad1_u12_bimo_t(ipoint,1,i,b) &
+ tmpvec_1(ipoint,2) * int2_grad1_u12_bimo_t(ipoint,2,i,b) &
+ tmpvec_1(ipoint,3) * int2_grad1_u12_bimo_t(ipoint,3,i,b) )
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
do b = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp_3(ipoint,3,b) += tmpten_omp(ipoint,1,b)
tmp_3(ipoint,4,b) += tmpten_omp(ipoint,2,b)
tmp_3(ipoint,5,b) += tmpten_omp(ipoint,3,b)
tmp_3(ipoint,6,b) += tmpten_omp(ipoint,4,b)
tmp_4(ipoint,3,b) += tmpten_omp(ipoint,5,b)
tmp_4(ipoint,4,b) += tmpten_omp(ipoint,6,b)
tmp_4(ipoint,5,b) += tmpten_omp(ipoint,7,b)
tmp_4(ipoint,7,b) += tmpten_omp(ipoint,8,b)
enddo
enddo
!$OMP END CRITICAL
deallocate(tmpten_omp)
!$OMP END PARALLEL
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, b, i, j, loc_1, loc_2, tmpten_omp) &
!$OMP SHARED (n_points_final_grid, mo_num, elec_beta_num, &
!$OMP final_weight_at_r_vector, int2_grad1_u12_bimo_t, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP tmp_3, tmp_4)
allocate(tmpten_omp(n_points_final_grid,2,mo_num))
tmpten_omp = 0.d0
!$OMP DO
do b = 1, mo_num
do i = 1, elec_beta_num
do j = 1, elec_beta_num
do ipoint = 1, n_points_final_grid
loc_1 = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,j)
loc_2 = mos_r_in_r_array_transp(ipoint,i)
tmpten_omp(ipoint,1,b) -= loc_1 * ( int2_grad1_u12_bimo_t(ipoint,1,b,i) * int2_grad1_u12_bimo_t(ipoint,1,i,j) &
+ int2_grad1_u12_bimo_t(ipoint,2,b,i) * int2_grad1_u12_bimo_t(ipoint,2,i,j) &
+ int2_grad1_u12_bimo_t(ipoint,3,b,i) * int2_grad1_u12_bimo_t(ipoint,3,i,j) )
tmpten_omp(ipoint,2,b) -= loc_2 * ( int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,b) &
+ int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,b) &
+ int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,b) )
enddo
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
do b = 1, mo_num
do ipoint = 1, n_points_final_grid
tmp_3(ipoint,1,b) += tmpten_omp(ipoint,1,b)
tmp_4(ipoint,2,b) += tmpten_omp(ipoint,2,b)
enddo
enddo
!$OMP END CRITICAL
deallocate(tmpten_omp)
!$OMP END PARALLEL
! ---
call dgemm( 'T', 'N', mo_num, mo_num, 7*n_points_final_grid, 1.d0 &
, tmp_3(1,1,1), 7*n_points_final_grid &
, tmp_4(1,1,1), 7*n_points_final_grid &
, 1.d0, fock_3e_uhf_mo_cs(1,1), mo_num)
deallocate(tmp_3, tmp_4)
! ---
call wall_time(tf)
print *, ' total Wall time for fock_3e_uhf_mo_cs =', tf - ti
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_cs_old, (mo_num, mo_num)]
implicit none
integer :: a, b, i, j
double precision :: I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia
@ -12,14 +362,14 @@ BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_cs, (mo_num, mo_num)]
PROVIDE mo_l_coef mo_r_coef
call give_integrals_3_body_bi_ort(1, 1, 1, 1, 1, 1, I_bij_aij)
!print *, ' PROVIDING fock_3e_uhf_mo_cs ...'
!call wall_time(ti)
print *, ' PROVIDING fock_3e_uhf_mo_cs_old ...'
call wall_time(ti)
fock_3e_uhf_mo_cs = 0.d0
fock_3e_uhf_mo_cs_old = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (a, b, i, j, I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia, tmp) &
!$OMP SHARED (mo_num, elec_beta_num, fock_3e_uhf_mo_cs)
!$OMP SHARED (mo_num, elec_beta_num, fock_3e_uhf_mo_cs_old)
allocate(tmp(mo_num,mo_num))
tmp = 0.d0
@ -54,7 +404,7 @@ BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_cs, (mo_num, mo_num)]
!$OMP CRITICAL
do a = 1, mo_num
do b = 1, mo_num
fock_3e_uhf_mo_cs(b,a) += tmp(b,a)
fock_3e_uhf_mo_cs_old(b,a) += tmp(b,a)
enddo
enddo
!$OMP END CRITICAL
@ -62,8 +412,8 @@ BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_cs, (mo_num, mo_num)]
deallocate(tmp)
!$OMP END PARALLEL
!call wall_time(tf)
!print *, ' total Wall time for fock_3e_uhf_mo_cs =', tf - ti
call wall_time(tf)
print *, ' total Wall time for fock_3e_uhf_mo_cs_old =', tf - ti
END_PROVIDER

46
src/tc_scf/test_int.irp.f
View File

@ -54,7 +54,10 @@ program test_ints
!!PROVIDE TC_HF_energy VARTC_HF_energy
!!print *, ' TC_HF_energy = ', TC_HF_energy
!!print *, ' VARTC_HF_energy = ', VARTC_HF_energy
call test_old_ints
! call test_old_ints
call test_fock_3e_uhf_mo_cs()
end
! ---
@ -1096,3 +1099,44 @@ subroutine test_int2_grad1_u12_ao_test
print*,'accu_abs = ',accu_abs/dble(ao_num)**4
print*,'accu_relat = ',accu_relat/dble(ao_num)**4
end
! ---
subroutine test_fock_3e_uhf_mo_cs()
implicit none
integer :: i, j
double precision :: I_old, I_new
double precision :: diff_tot, diff, thr_ih, norm
PROVIDE fock_3e_uhf_mo_cs fock_3e_uhf_mo_cs_old
thr_ih = 1d-10
norm = 0.d0
diff_tot = 0.d0
do i = 1, mo_num
do j = 1, mo_num
I_old = fock_3e_uhf_mo_cs_old(j,i)
I_new = fock_3e_uhf_mo_cs (j,i)
diff = dabs(I_old - I_new)
if(diff .gt. thr_ih) then
print *, ' problem on ', j, i
print *, ' old value = ', I_old
print *, ' new value = ', I_new
stop
endif
norm += dabs(I_old)
diff_tot += diff
enddo
enddo
print *, ' diff tot (%) = ', 100.d0 * diff_tot / norm
return
end subroutine test_fock_3e_uhf_mo_cs