mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-28 23:12:04 +02:00
296 lines
8.7 KiB
Fortran
296 lines
8.7 KiB
Fortran
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [double precision, tc_grad_square_ao_test, (ao_num, ao_num, ao_num, ao_num)]
|
|
|
|
BEGIN_DOC
|
|
!
|
|
! tc_grad_square_ao_test(k,i,l,j) = -1/2 <kl | |\grad_1 u(r1,r2)|^2 + |\grad_1 u(r1,r2)|^2 | ij>
|
|
!
|
|
END_DOC
|
|
|
|
implicit none
|
|
integer :: ipoint, i, j, k, l
|
|
double precision :: weight1, ao_ik_r, ao_i_r,contrib,contrib2
|
|
double precision :: time0, time1
|
|
double precision, allocatable :: b_mat(:,:,:), tmp(:,:,:)
|
|
|
|
print*, ' providing tc_grad_square_ao_test ...'
|
|
call wall_time(time0)
|
|
|
|
if(read_tc_integ) then
|
|
|
|
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/tc_grad_square_ao_test', action="read")
|
|
read(11) tc_grad_square_ao_test
|
|
close(11)
|
|
|
|
else
|
|
|
|
provide u12sq_envsq_test u12_grad1_u12_env_grad1_env_test grad12_j12_test
|
|
|
|
allocate(b_mat(n_points_final_grid,ao_num,ao_num), tmp(ao_num,ao_num,n_points_final_grid))
|
|
|
|
b_mat = 0.d0
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT (NONE) &
|
|
!$OMP PRIVATE (i, k, ipoint) &
|
|
!$OMP SHARED (aos_in_r_array_transp, b_mat, ao_num, n_points_final_grid, final_weight_at_r_vector)
|
|
!$OMP DO SCHEDULE (static)
|
|
do i = 1, ao_num
|
|
do k = 1, ao_num
|
|
do ipoint = 1, n_points_final_grid
|
|
b_mat(ipoint,k,i) = final_weight_at_r_vector(ipoint) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,k)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
|
|
tmp = 0.d0
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT (NONE) &
|
|
!$OMP PRIVATE (j, l, ipoint) &
|
|
!$OMP SHARED (tmp, ao_num, n_points_final_grid, u12sq_envsq_test, u12_grad1_u12_env_grad1_env_test, grad12_j12_test)
|
|
!$OMP DO SCHEDULE (static)
|
|
do ipoint = 1, n_points_final_grid
|
|
do j = 1, ao_num
|
|
do l = 1, ao_num
|
|
tmp(l,j,ipoint) = u12sq_envsq_test(l,j,ipoint) + u12_grad1_u12_env_grad1_env_test(l,j,ipoint) + 0.5d0 * grad12_j12_test(l,j,ipoint)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
|
|
tc_grad_square_ao_test = 0.d0
|
|
call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
|
|
, tmp(1,1,1), ao_num*ao_num, b_mat(1,1,1), n_points_final_grid &
|
|
, 1.d0, tc_grad_square_ao_test, ao_num*ao_num)
|
|
deallocate(tmp, b_mat)
|
|
|
|
call sum_A_At(tc_grad_square_ao_test(1,1,1,1), ao_num*ao_num)
|
|
|
|
endif
|
|
|
|
if(write_tc_integ.and.mpi_master) then
|
|
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/tc_grad_square_ao_test', action="write")
|
|
call ezfio_set_work_empty(.False.)
|
|
write(11) tc_grad_square_ao_test
|
|
close(11)
|
|
call ezfio_set_tc_keywords_io_tc_integ('Read')
|
|
endif
|
|
|
|
call wall_time(time1)
|
|
print*, ' Wall time for tc_grad_square_ao_test = ', time1 - time0
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [double precision, tc_grad_square_ao_test_ref, (ao_num, ao_num, ao_num, ao_num)]
|
|
|
|
BEGIN_DOC
|
|
!
|
|
! tc_grad_square_ao_test_ref(k,i,l,j) = -1/2 <kl | |\grad_1 u(r1,r2)|^2 + |\grad_1 u(r1,r2)|^2 | ij>
|
|
!
|
|
END_DOC
|
|
|
|
implicit none
|
|
integer :: ipoint, i, j, k, l
|
|
double precision :: weight1, ao_ik_r, ao_i_r,contrib,contrib2
|
|
double precision :: time0, time1
|
|
double precision, allocatable :: ac_mat(:,:,:,:), b_mat(:,:,:), tmp(:,:,:)
|
|
|
|
print*, ' providing tc_grad_square_ao_test_ref ...'
|
|
call wall_time(time0)
|
|
|
|
provide u12sq_envsq_test u12_grad1_u12_env_grad1_env_test grad12_j12_test
|
|
|
|
allocate(ac_mat(ao_num,ao_num,ao_num,ao_num), b_mat(n_points_final_grid,ao_num,ao_num), tmp(ao_num,ao_num,n_points_final_grid))
|
|
|
|
b_mat = 0.d0
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT (NONE) &
|
|
!$OMP PRIVATE (i, k, ipoint) &
|
|
!$OMP SHARED (aos_in_r_array_transp, b_mat, ao_num, n_points_final_grid, final_weight_at_r_vector)
|
|
!$OMP DO SCHEDULE (static)
|
|
do i = 1, ao_num
|
|
do k = 1, ao_num
|
|
do ipoint = 1, n_points_final_grid
|
|
b_mat(ipoint,k,i) = final_weight_at_r_vector(ipoint) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,k)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
|
|
tmp = 0.d0
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT (NONE) &
|
|
!$OMP PRIVATE (j, l, ipoint) &
|
|
!$OMP SHARED (tmp, ao_num, n_points_final_grid, u12sq_envsq_test, u12_grad1_u12_env_grad1_env_test, grad12_j12_test)
|
|
!$OMP DO SCHEDULE (static)
|
|
do ipoint = 1, n_points_final_grid
|
|
do j = 1, ao_num
|
|
do l = 1, ao_num
|
|
tmp(l,j,ipoint) = u12sq_envsq_test(l,j,ipoint) + u12_grad1_u12_env_grad1_env_test(l,j,ipoint) + 0.5d0 * grad12_j12_test(l,j,ipoint)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
|
|
ac_mat = 0.d0
|
|
call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
|
|
, tmp(1,1,1), ao_num*ao_num, b_mat(1,1,1), n_points_final_grid &
|
|
, 1.d0, ac_mat, ao_num*ao_num)
|
|
deallocate(tmp, b_mat)
|
|
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT (NONE) &
|
|
!$OMP PRIVATE (i, j, k, l) &
|
|
!$OMP SHARED (ac_mat, tc_grad_square_ao_test_ref, ao_num)
|
|
!$OMP DO SCHEDULE (static)
|
|
do j = 1, ao_num
|
|
do l = 1, ao_num
|
|
do i = 1, ao_num
|
|
do k = 1, ao_num
|
|
tc_grad_square_ao_test_ref(k,i,l,j) = ac_mat(k,i,l,j) + ac_mat(l,j,k,i)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
|
|
deallocate(ac_mat)
|
|
|
|
call wall_time(time1)
|
|
print*, ' Wall time for tc_grad_square_ao_test_ref = ', time1 - time0
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [ double precision, u12sq_envsq_test, (ao_num, ao_num, n_points_final_grid) ]
|
|
|
|
implicit none
|
|
integer :: ipoint, i, j
|
|
double precision :: tmp_x, tmp_y, tmp_z
|
|
double precision :: tmp1
|
|
double precision :: time0, time1
|
|
|
|
print*, ' providing u12sq_envsq_test ...'
|
|
call wall_time(time0)
|
|
|
|
do ipoint = 1, n_points_final_grid
|
|
tmp_x = env_grad(1,ipoint)
|
|
tmp_y = env_grad(2,ipoint)
|
|
tmp_z = env_grad(3,ipoint)
|
|
tmp1 = -0.5d0 * (tmp_x * tmp_x + tmp_y * tmp_y + tmp_z * tmp_z)
|
|
do j = 1, ao_num
|
|
do i = 1, ao_num
|
|
u12sq_envsq_test(i,j,ipoint) = tmp1 * int2_u2_env2_test(i,j,ipoint)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
call wall_time(time1)
|
|
print*, ' Wall time for u12sq_envsq_test (min) = ', (time1 - time0) / 60.d0
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [double precision, u12_grad1_u12_env_grad1_env_test, (ao_num, ao_num, n_points_final_grid)]
|
|
|
|
implicit none
|
|
integer :: ipoint, i, j, m, igauss
|
|
double precision :: x, y, z
|
|
double precision :: tmp_v, tmp_x, tmp_y, tmp_z
|
|
double precision :: tmp3, tmp4, tmp5, tmp6, tmp7, tmp8, tmp9
|
|
double precision :: time0, time1
|
|
double precision, external :: overlap_gauss_r12_ao
|
|
|
|
print*, ' providing u12_grad1_u12_env_grad1_env_test ...'
|
|
|
|
provide int2_u_grad1u_x_env2_test
|
|
call wall_time(time0)
|
|
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
x = final_grid_points(1,ipoint)
|
|
y = final_grid_points(2,ipoint)
|
|
z = final_grid_points(3,ipoint)
|
|
tmp_v = env_val (ipoint)
|
|
tmp_x = env_grad(1,ipoint)
|
|
tmp_y = env_grad(2,ipoint)
|
|
tmp_z = env_grad(3,ipoint)
|
|
|
|
tmp3 = tmp_v * tmp_x
|
|
tmp4 = tmp_v * tmp_y
|
|
tmp5 = tmp_v * tmp_z
|
|
|
|
tmp6 = -x * tmp3
|
|
tmp7 = -y * tmp4
|
|
tmp8 = -z * tmp5
|
|
|
|
do j = 1, ao_num
|
|
do i = 1, ao_num
|
|
|
|
tmp9 = int2_u_grad1u_env2_test(i,j,ipoint)
|
|
|
|
u12_grad1_u12_env_grad1_env_test(i,j,ipoint) = tmp6 * tmp9 + tmp3 * int2_u_grad1u_x_env2_test(i,j,ipoint,1) &
|
|
+ tmp7 * tmp9 + tmp4 * int2_u_grad1u_x_env2_test(i,j,ipoint,2) &
|
|
+ tmp8 * tmp9 + tmp5 * int2_u_grad1u_x_env2_test(i,j,ipoint,3)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
call wall_time(time1)
|
|
print*, ' Wall time for u12_grad1_u12_env_grad1_env_test (min) = ', (time1 - time0) / 60.d0
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [double precision, grad12_j12_test, (ao_num, ao_num, n_points_final_grid)]
|
|
|
|
implicit none
|
|
integer :: ipoint, i, j, m, igauss
|
|
double precision :: r(3), delta, coef
|
|
double precision :: tmp1
|
|
double precision :: time0, time1
|
|
double precision, external :: overlap_gauss_r12_ao
|
|
|
|
provide int2_grad1u2_grad2u2_env2_test
|
|
print*, ' providing grad12_j12_test ...'
|
|
call wall_time(time0)
|
|
|
|
if((j2e_type .eq. "Mu") .and. (env_type .eq. "Prod_Gauss")) then
|
|
|
|
do ipoint = 1, n_points_final_grid
|
|
tmp1 = env_val(ipoint)
|
|
tmp1 = tmp1 * tmp1
|
|
do j = 1, ao_num
|
|
do i = 1, ao_num
|
|
grad12_j12_test(i,j,ipoint) = tmp1 * int2_grad1u2_grad2u2_env2_test(i,j,ipoint)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
else
|
|
|
|
print *, ' Error in grad12_j12_test: Unknown Jastrow'
|
|
stop
|
|
|
|
endif
|
|
|
|
call wall_time(time1)
|
|
print*, ' Wall time for grad12_j12_test (min) = ', (time1 - time0) / 60.d0
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|