mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-08 22:43:38 +01:00
394 lines
14 KiB
Fortran
394 lines
14 KiB
Fortran
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [double precision, int2_u2e_ao, (ao_num, ao_num, n_points_final_grid)]
|
|
|
|
BEGIN_DOC
|
|
!
|
|
! int2_u2e_ao(i,j,ipoint,:) = \int dr2 J_2e(r1,r2) \phi_i(r2) \phi_j(r2)
|
|
!
|
|
! where r1 = r(ipoint)
|
|
!
|
|
END_DOC
|
|
|
|
implicit none
|
|
integer :: ipoint, i, j, jpoint
|
|
integer :: n_blocks, n_rest, n_pass
|
|
integer :: i_blocks, i_rest, i_pass, ii
|
|
double precision :: mem, n_double
|
|
double precision :: time0, time1
|
|
double precision :: x, y, z, r2
|
|
double precision :: dx, dy, dz
|
|
double precision :: tmp_ct
|
|
double precision :: tmp0, tmp1, tmp2, tmp3
|
|
double precision, allocatable :: tmp(:,:,:)
|
|
double precision, allocatable :: tmp_u12(:,:)
|
|
|
|
PROVIDE j2e_type
|
|
PROVIDE Env_type
|
|
|
|
call wall_time(time0)
|
|
print*, ' providing int2_u2e_ao ...'
|
|
|
|
if(tc_integ_type .eq. "numeric") then
|
|
|
|
PROVIDE final_weight_at_r_vector_extra aos_in_r_array_extra
|
|
|
|
allocate(tmp(n_points_extra_final_grid,ao_num,ao_num))
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT (NONE) &
|
|
!$OMP PRIVATE (j, i, jpoint) &
|
|
!$OMP SHARED (tmp, ao_num, n_points_extra_final_grid, final_weight_at_r_vector_extra, aos_in_r_array_extra_transp)
|
|
!$OMP DO SCHEDULE (static)
|
|
do j = 1, ao_num
|
|
do i = 1, ao_num
|
|
do jpoint = 1, n_points_extra_final_grid
|
|
tmp(jpoint,i,j) = final_weight_at_r_vector_extra(jpoint) * aos_in_r_array_extra_transp(jpoint,i) * aos_in_r_array_extra_transp(jpoint,j)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
|
|
call total_memory(mem)
|
|
mem = max(1.d0, qp_max_mem - mem)
|
|
n_double = mem * 1.d8
|
|
n_blocks = int(min(n_double / (n_points_extra_final_grid * 1.d0), 1.d0*n_points_final_grid))
|
|
n_rest = int(mod(n_points_final_grid, n_blocks))
|
|
n_pass = int((n_points_final_grid - n_rest) / n_blocks)
|
|
|
|
call write_int(6, n_pass, 'Number of passes')
|
|
call write_int(6, n_blocks, 'Size of the blocks')
|
|
call write_int(6, n_rest, 'Size of the last block')
|
|
|
|
allocate(tmp_u12(n_points_extra_final_grid,n_blocks))
|
|
|
|
do i_pass = 1, n_pass
|
|
ii = (i_pass-1)*n_blocks + 1
|
|
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT (NONE) &
|
|
!$OMP PRIVATE (i_blocks, ipoint) &
|
|
!$OMP SHARED (n_blocks, n_points_extra_final_grid, ii, &
|
|
!$OMP final_grid_points, tmp_u12)
|
|
!$OMP DO
|
|
do i_blocks = 1, n_blocks
|
|
ipoint = ii - 1 + i_blocks ! r1
|
|
call get_u12_2e_r1_seq(ipoint, n_points_extra_final_grid, tmp_u12(1,i_blocks))
|
|
enddo
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
|
|
call dgemm( "T", "N", ao_num*ao_num, n_blocks, n_points_extra_final_grid, 1.d0 &
|
|
, tmp(1,1,1), n_points_extra_final_grid, tmp_u12(1,1), n_points_extra_final_grid &
|
|
, 0.d0, int2_u2e_ao(1,1,ii), ao_num*ao_num)
|
|
enddo
|
|
|
|
deallocate(tmp_u12)
|
|
|
|
if(n_rest .gt. 0) then
|
|
|
|
allocate(tmp_u12(n_points_extra_final_grid,n_rest))
|
|
|
|
ii = n_pass*n_blocks + 1
|
|
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT (NONE) &
|
|
!$OMP PRIVATE (i_rest, ipoint) &
|
|
!$OMP SHARED (n_rest, n_points_extra_final_grid, ii, &
|
|
!$OMP final_grid_points, tmp_u12)
|
|
!$OMP DO
|
|
do i_rest = 1, n_rest
|
|
ipoint = ii - 1 + i_rest ! r1
|
|
call get_u12_2e_r1_seq(ipoint, n_points_extra_final_grid, tmp_u12(1,i_rest))
|
|
enddo
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
|
|
call dgemm( "T", "N", ao_num*ao_num, n_rest, n_points_extra_final_grid, 1.d0 &
|
|
, tmp(1,1,1), n_points_extra_final_grid, tmp_u12(1,1), n_points_extra_final_grid &
|
|
, 0.d0, int2_u2e_ao(1,1,ii), ao_num*ao_num)
|
|
|
|
deallocate(tmp_u12)
|
|
endif
|
|
|
|
deallocate(tmp)
|
|
|
|
elseif(tc_integ_type .eq. "semi-analytic") then
|
|
|
|
if( (j2e_type .eq. "Mu") .and. &
|
|
( (env_type .eq. "None") .or. (env_type .eq. "Prod_Gauss") .or. (env_type .eq. "Sum_Gauss") ) ) then
|
|
|
|
PROVIDE mu_erf
|
|
PROVIDE env_type env_val
|
|
PROVIDE Ir2_Mu_long_Du_0 Ir2_Mu_long_Du_x Ir2_Mu_long_Du_y Ir2_Mu_long_Du_z Ir2_Mu_long_Du_2
|
|
PROVIDE Ir2_Mu_gauss_Du
|
|
|
|
tmp_ct = 0.5d0 / (dsqrt(dacos(-1.d0)) * mu_erf)
|
|
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT (NONE) &
|
|
!$OMP PRIVATE (ipoint, i, j, x, y, z, r2, dx, dy, dz, &
|
|
!$OMP tmp0, tmp1, tmp2, tmp3) &
|
|
!$OMP SHARED (ao_num, n_points_final_grid, final_grid_points, &
|
|
!$OMP tmp_ct, env_val, Ir2_Mu_long_Du_0, &
|
|
!$OMP Ir2_Mu_long_Du_x, Ir2_Mu_long_Du_y, &
|
|
!$OMP Ir2_Mu_long_Du_z, Ir2_Mu_gauss_Du, &
|
|
!$OMP Ir2_Mu_long_Du_2, int2_u2e_ao)
|
|
!$OMP DO SCHEDULE (static)
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
x = final_grid_points(1,ipoint)
|
|
y = final_grid_points(2,ipoint)
|
|
z = final_grid_points(3,ipoint)
|
|
r2 = x*x + y*y + z*z
|
|
|
|
dx = x * env_val(ipoint)
|
|
dy = y * env_val(ipoint)
|
|
dz = z * env_val(ipoint)
|
|
|
|
tmp0 = 0.5d0 * env_val(ipoint) * r2
|
|
tmp1 = 0.5d0 * env_val(ipoint)
|
|
tmp3 = tmp_ct * env_val(ipoint)
|
|
|
|
do j = 1, ao_num
|
|
do i = 1, ao_num
|
|
|
|
tmp2 = tmp1 * Ir2_Mu_long_Du_2(i,j,ipoint) - dx * Ir2_Mu_long_Du_x(i,j,ipoint) - dy * Ir2_Mu_long_Du_y(i,j,ipoint) - dz * Ir2_Mu_long_Du_z(i,j,ipoint)
|
|
|
|
int2_u2e_ao(i,j,ipoint) = tmp0 * Ir2_Mu_long_Du_0(i,j,ipoint) + tmp2 - tmp3 * Ir2_Mu_gauss_Du(i,j,ipoint)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
|
|
else
|
|
|
|
print *, ' Error in int2_u2e_ao: Unknown Jastrow'
|
|
stop
|
|
|
|
endif ! j2e_type
|
|
|
|
else
|
|
|
|
print *, ' Error in int2_u2e_ao: Unknown tc_integ_type'
|
|
stop
|
|
|
|
endif ! tc_integ_type
|
|
|
|
call wall_time(time1)
|
|
print*, ' wall time for int2_u2e_ao (min) =', (time1-time0)/60.d0
|
|
call print_memory_usage()
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [double precision, int2_grad1_u2e_ao, (ao_num, ao_num, n_points_final_grid, 3)]
|
|
|
|
BEGIN_DOC
|
|
!
|
|
! int2_grad1_u2e_ao(i,j,ipoint,:) = \int dr2 [\grad_r1 J_2e(r1,r2)] \phi_i(r2) \phi_j(r2)
|
|
!
|
|
! where r1 = r(ipoint)
|
|
!
|
|
END_DOC
|
|
|
|
implicit none
|
|
integer :: ipoint, i, j, m, jpoint
|
|
integer :: n_blocks, n_rest, n_pass
|
|
integer :: i_blocks, i_rest, i_pass, ii
|
|
double precision :: mem, n_double
|
|
double precision :: time0, time1
|
|
double precision :: x, y, z, r2
|
|
double precision :: dx, dy, dz
|
|
double precision :: tmp_ct
|
|
double precision :: tmp0, tmp1, tmp2
|
|
double precision :: tmp0_x, tmp0_y, tmp0_z
|
|
double precision :: tmp1_x, tmp1_y, tmp1_z
|
|
double precision, allocatable :: tmp(:,:,:)
|
|
double precision, allocatable :: tmp_grad1_u12(:,:,:)
|
|
|
|
|
|
PROVIDE j2e_type
|
|
PROVIDE Env_type
|
|
|
|
call wall_time(time0)
|
|
print*, ' providing int2_grad1_u2e_ao ...'
|
|
|
|
if(tc_integ_type .eq. "numeric") then
|
|
|
|
PROVIDE final_weight_at_r_vector_extra aos_in_r_array_extra
|
|
|
|
allocate(tmp(n_points_extra_final_grid,ao_num,ao_num))
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT (NONE) &
|
|
!$OMP PRIVATE (j, i, jpoint) &
|
|
!$OMP SHARED (tmp, ao_num, n_points_extra_final_grid, final_weight_at_r_vector_extra, aos_in_r_array_extra_transp)
|
|
!$OMP DO SCHEDULE (static)
|
|
do j = 1, ao_num
|
|
do i = 1, ao_num
|
|
do jpoint = 1, n_points_extra_final_grid
|
|
tmp(jpoint,i,j) = final_weight_at_r_vector_extra(jpoint) * aos_in_r_array_extra_transp(jpoint,i) * aos_in_r_array_extra_transp(jpoint,j)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
|
|
call total_memory(mem)
|
|
mem = max(1.d0, qp_max_mem - mem)
|
|
n_double = mem * 1.d8
|
|
n_blocks = int(min(n_double / (n_points_extra_final_grid * 3.d0), 1.d0*n_points_final_grid))
|
|
n_rest = int(mod(n_points_final_grid, n_blocks))
|
|
n_pass = int((n_points_final_grid - n_rest) / n_blocks)
|
|
|
|
call write_int(6, n_pass, 'Number of passes')
|
|
call write_int(6, n_blocks, 'Size of the blocks')
|
|
call write_int(6, n_rest, 'Size of the last block')
|
|
|
|
allocate(tmp_grad1_u12(n_points_extra_final_grid,n_blocks,3))
|
|
|
|
do i_pass = 1, n_pass
|
|
ii = (i_pass-1)*n_blocks + 1
|
|
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT (NONE) &
|
|
!$OMP PRIVATE (i_blocks, ipoint) &
|
|
!$OMP SHARED (n_blocks, n_points_extra_final_grid, ii, &
|
|
!$OMP final_grid_points, tmp_grad1_u12)
|
|
!$OMP DO
|
|
do i_blocks = 1, n_blocks
|
|
ipoint = ii - 1 + i_blocks ! r1
|
|
call get_grad1_u12_2e_r1_seq(ipoint, n_points_extra_final_grid, tmp_grad1_u12(1,i_blocks,1) &
|
|
, tmp_grad1_u12(1,i_blocks,2) &
|
|
, tmp_grad1_u12(1,i_blocks,3))
|
|
enddo
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
|
|
do m = 1, 3
|
|
call dgemm( "T", "N", ao_num*ao_num, n_blocks, n_points_extra_final_grid, 1.d0 &
|
|
, tmp(1,1,1), n_points_extra_final_grid, tmp_grad1_u12(1,1,m), n_points_extra_final_grid &
|
|
, 0.d0, int2_grad1_u2e_ao(1,1,ii,m), ao_num*ao_num)
|
|
enddo
|
|
enddo
|
|
|
|
deallocate(tmp_grad1_u12)
|
|
|
|
if(n_rest .gt. 0) then
|
|
|
|
allocate(tmp_grad1_u12(n_points_extra_final_grid,n_rest,3))
|
|
|
|
ii = n_pass*n_blocks + 1
|
|
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT (NONE) &
|
|
!$OMP PRIVATE (i_rest, ipoint) &
|
|
!$OMP SHARED (n_rest, n_points_extra_final_grid, ii, &
|
|
!$OMP final_grid_points, tmp_grad1_u12)
|
|
!$OMP DO
|
|
do i_rest = 1, n_rest
|
|
ipoint = ii - 1 + i_rest ! r1
|
|
call get_grad1_u12_2e_r1_seq(ipoint, n_points_extra_final_grid, tmp_grad1_u12(1,i_rest,1) &
|
|
, tmp_grad1_u12(1,i_rest,2) &
|
|
, tmp_grad1_u12(1,i_rest,3))
|
|
enddo
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
|
|
do m = 1, 3
|
|
call dgemm( "T", "N", ao_num*ao_num, n_rest, n_points_extra_final_grid, 1.d0 &
|
|
, tmp(1,1,1), n_points_extra_final_grid, tmp_grad1_u12(1,1,m), n_points_extra_final_grid &
|
|
, 0.d0, int2_grad1_u2e_ao(1,1,ii,m), ao_num*ao_num)
|
|
enddo
|
|
|
|
deallocate(tmp_grad1_u12)
|
|
endif
|
|
|
|
deallocate(tmp)
|
|
|
|
elseif(tc_integ_type .eq. "semi-analytic") then
|
|
|
|
if( (j2e_type .eq. "Mu") .and. &
|
|
( (env_type .eq. "None") .or. (env_type .eq. "Prod_Gauss") .or. (env_type .eq. "Sum_Gauss") ) ) then
|
|
|
|
PROVIDE mu_erf
|
|
PROVIDE env_type env_val env_grad
|
|
PROVIDE Ir2_Mu_long_Du_0 Ir2_Mu_long_Du_x Ir2_Mu_long_Du_y Ir2_Mu_long_Du_z Ir2_Mu_long_Du_2
|
|
PROVIDE Ir2_Mu_gauss_Du
|
|
|
|
tmp_ct = 0.5d0 / (dsqrt(dacos(-1.d0)) * mu_erf)
|
|
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT (NONE) &
|
|
!$OMP PRIVATE (ipoint, i, j, x, y, z, r2, dx, dy, dz, tmp1, tmp2, &
|
|
!$OMP tmp0_x, tmp0_y, tmp0_z, tmp1_x, tmp1_y, tmp1_z) &
|
|
!$OMP SHARED (ao_num, n_points_final_grid, final_grid_points, &
|
|
!$OMP tmp_ct, env_val, env_grad, Ir2_Mu_long_Du_0, &
|
|
!$OMP Ir2_Mu_long_Du_x, Ir2_Mu_long_Du_y, &
|
|
!$OMP Ir2_Mu_long_Du_z, Ir2_Mu_gauss_Du, &
|
|
!$OMP Ir2_Mu_long_Du_2, int2_grad1_u2e_ao)
|
|
!$OMP DO SCHEDULE (static)
|
|
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)
|
|
r2 = x*x + y*y + z*z
|
|
|
|
dx = env_grad(1,ipoint)
|
|
dy = env_grad(2,ipoint)
|
|
dz = env_grad(3,ipoint)
|
|
|
|
tmp0_x = 0.5d0 * (env_val(ipoint) * x + r2 * dx)
|
|
tmp0_y = 0.5d0 * (env_val(ipoint) * y + r2 * dy)
|
|
tmp0_z = 0.5d0 * (env_val(ipoint) * z + r2 * dz)
|
|
|
|
tmp1 = 0.5d0 * env_val(ipoint)
|
|
|
|
tmp1_x = tmp_ct * dx
|
|
tmp1_y = tmp_ct * dy
|
|
tmp1_z = tmp_ct * dz
|
|
|
|
do j = 1, ao_num
|
|
do i = 1, ao_num
|
|
|
|
tmp2 = 0.5d0 * Ir2_Mu_long_Du_2(i,j,ipoint) - x * Ir2_Mu_long_Du_x(i,j,ipoint) - y * Ir2_Mu_long_Du_y(i,j,ipoint) - z * Ir2_Mu_long_Du_z(i,j,ipoint)
|
|
|
|
int2_grad1_u2e_ao(i,j,ipoint,1) = Ir2_Mu_long_Du_0(i,j,ipoint) * tmp0_x - tmp1 * Ir2_Mu_long_Du_x(i,j,ipoint) + dx * tmp2 - tmp1_x * Ir2_Mu_gauss_Du(i,j,ipoint)
|
|
int2_grad1_u2e_ao(i,j,ipoint,2) = Ir2_Mu_long_Du_0(i,j,ipoint) * tmp0_y - tmp1 * Ir2_Mu_long_Du_y(i,j,ipoint) + dy * tmp2 - tmp1_y * Ir2_Mu_gauss_Du(i,j,ipoint)
|
|
int2_grad1_u2e_ao(i,j,ipoint,3) = Ir2_Mu_long_Du_0(i,j,ipoint) * tmp0_z - tmp1 * Ir2_Mu_long_Du_z(i,j,ipoint) + dz * tmp2 - tmp1_z * Ir2_Mu_gauss_Du(i,j,ipoint)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
|
|
FREE Ir2_Mu_long_Du_0 Ir2_Mu_long_Du_x Ir2_Mu_long_Du_y Ir2_Mu_long_Du_z Ir2_Mu_long_Du_2
|
|
FREE Ir2_Mu_gauss_Du
|
|
|
|
else
|
|
|
|
print *, ' Error in int2_grad1_u2e_ao: Unknown Jastrow'
|
|
stop
|
|
|
|
endif ! j2e_type
|
|
|
|
else
|
|
|
|
print *, ' Error in int2_grad1_u2e_ao: Unknown tc_integ_type'
|
|
stop
|
|
|
|
endif ! tc_integ_type
|
|
|
|
call wall_time(time1)
|
|
print*, ' wall time for int2_grad1_u2e_ao (min) =', (time1-time0)/60.d0
|
|
call print_memory_usage()
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|