mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-19 12:32:30 +01:00
182 lines
6.7 KiB
Fortran
182 lines
6.7 KiB
Fortran
|
|
||
|
|
! ---
|
||
|
|
|
||
|
|
BEGIN_PROVIDER [double precision, int2_grad1_u2b_ao, (ao_num, ao_num, n_points_final_grid, 3)]
|
||
|
|
|
||
|
|
BEGIN_DOC
|
||
|
|
!
|
||
|
|
! int2_grad1_u2b_ao(i,j,ipoint,:) = \int dr2 [-1 * \grad_r1 J_2b(r1,r2)] \phi_i(r2) \phi_j(r2)
|
||
|
|
!
|
||
|
|
! where r1 = r(ipoint)
|
||
|
|
!
|
||
|
|
END_DOC
|
||
|
|
|
||
|
|
implicit none
|
||
|
|
integer :: ipoint, i, j, m, jpoint
|
||
|
|
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
|
||
|
|
|
||
|
|
PROVIDE j2e_type
|
||
|
|
|
||
|
|
call wall_time(time0)
|
||
|
|
|
||
|
|
print*, ' providing int2_grad1_u2b_ao ...'
|
||
|
|
|
||
|
|
if(tc_integ_type .eq. "numeric") then
|
||
|
|
|
||
|
|
! TODO combine 1shot & int2_grad1_u12_ao_num
|
||
|
|
|
||
|
|
PROVIDE int2_grad1_u12_ao_num
|
||
|
|
int2_grad1_u2b_ao = int2_grad1_u12_ao_num
|
||
|
|
|
||
|
|
!PROVIDE int2_grad1_u12_ao_num_1shot
|
||
|
|
!int2_grad1_u2b_ao = int2_grad1_u12_ao_num_1shot
|
||
|
|
|
||
|
|
elseif(tc_integ_type .eq. "semi-analytic") then
|
||
|
|
|
||
|
|
! ---
|
||
|
|
|
||
|
|
if((j2e_type .eq. "rs-dft") .and. (env_type .eq. "none")) then
|
||
|
|
|
||
|
|
PROVIDE v_ij_erf_rk_cst_mu x_v_ij_erf_rk_cst_mu
|
||
|
|
|
||
|
|
int2_grad1_u2b_ao = 0.d0
|
||
|
|
!$OMP PARALLEL &
|
||
|
|
!$OMP DEFAULT (NONE) &
|
||
|
|
!$OMP PRIVATE (ipoint, i, j, x, y, z, tmp1) &
|
||
|
|
!$OMP SHARED ( ao_num, n_points_final_grid, final_grid_points &
|
||
|
|
!$OMP , v_ij_erf_rk_cst_mu, x_v_ij_erf_rk_cst_mu, int2_grad1_u2b_ao)
|
||
|
|
!$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)
|
||
|
|
do j = 1, ao_num
|
||
|
|
do i = 1, ao_num
|
||
|
|
tmp1 = v_ij_erf_rk_cst_mu(i,j,ipoint)
|
||
|
|
int2_grad1_u2b_ao(i,j,ipoint,1) = 0.5d0 * (tmp1 * x - x_v_ij_erf_rk_cst_mu(i,j,ipoint,1))
|
||
|
|
int2_grad1_u2b_ao(i,j,ipoint,2) = 0.5d0 * (tmp1 * y - x_v_ij_erf_rk_cst_mu(i,j,ipoint,2))
|
||
|
|
int2_grad1_u2b_ao(i,j,ipoint,3) = 0.5d0 * (tmp1 * z - x_v_ij_erf_rk_cst_mu(i,j,ipoint,3))
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
!$OMP END DO
|
||
|
|
!$OMP END PARALLEL
|
||
|
|
|
||
|
|
elseif((j2e_type .eq. "rs-dft") .and. (env_type .eq. "prod-gauss")) then
|
||
|
|
|
||
|
|
PROVIDE env_type env_val env_grad
|
||
|
|
PROVIDE v_ij_erf_rk_cst_mu_env v_ij_u_cst_mu_env_an x_v_ij_erf_rk_cst_mu_env
|
||
|
|
|
||
|
|
int2_grad1_u2b_ao = 0.d0
|
||
|
|
!$OMP PARALLEL &
|
||
|
|
!$OMP DEFAULT (NONE) &
|
||
|
|
!$OMP PRIVATE (ipoint, i, j, x, y, z, tmp0, tmp1, tmp2, tmp0_x, tmp0_y, tmp0_z) &
|
||
|
|
!$OMP SHARED (ao_num, n_points_final_grid, final_grid_points, env_val, env_grad, &
|
||
|
|
!$OMP v_ij_erf_rk_cst_mu_env, v_ij_u_cst_mu_env_an, x_v_ij_erf_rk_cst_mu_env, int2_grad1_u2b_ao)
|
||
|
|
!$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)
|
||
|
|
tmp0 = 0.5d0 * env_val(ipoint)
|
||
|
|
tmp0_x = env_grad(1,ipoint)
|
||
|
|
tmp0_y = env_grad(2,ipoint)
|
||
|
|
tmp0_z = env_grad(3,ipoint)
|
||
|
|
do j = 1, ao_num
|
||
|
|
do i = 1, ao_num
|
||
|
|
tmp1 = tmp0 * v_ij_erf_rk_cst_mu_env(i,j,ipoint)
|
||
|
|
tmp2 = v_ij_u_cst_mu_env_an(i,j,ipoint)
|
||
|
|
int2_grad1_u2b_ao(i,j,ipoint,1) = tmp1 * x - tmp0 * x_v_ij_erf_rk_cst_mu_env(i,j,ipoint,1) - tmp2 * tmp0_x
|
||
|
|
int2_grad1_u2b_ao(i,j,ipoint,2) = tmp1 * y - tmp0 * x_v_ij_erf_rk_cst_mu_env(i,j,ipoint,2) - tmp2 * tmp0_y
|
||
|
|
int2_grad1_u2b_ao(i,j,ipoint,3) = tmp1 * z - tmp0 * x_v_ij_erf_rk_cst_mu_env(i,j,ipoint,3) - tmp2 * tmp0_z
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
!$OMP END DO
|
||
|
|
!$OMP END PARALLEL
|
||
|
|
|
||
|
|
elseif((j2e_type .eq. "rs-dft") .and. (env_type .eq. "sum-gauss")) then
|
||
|
|
|
||
|
|
PROVIDE mu_erf
|
||
|
|
PROVIDE env_type env_val env_grad
|
||
|
|
PROVIDE Ir2_rsdft_long_Du_0 Ir2_rsdft_long_Du_x Ir2_rsdft_long_Du_y Ir2_rsdft_long_Du_z Ir2_rsdft_long_Du_2
|
||
|
|
PROVIDE Ir2_rsdft_gauss_Du
|
||
|
|
|
||
|
|
tmp_ct = 0.5d0 / (dsqrt(dacos(-1.d0)) * mu_erf)
|
||
|
|
|
||
|
|
int2_grad1_u2b_ao = 0.d0
|
||
|
|
|
||
|
|
!$OMP PARALLEL &
|
||
|
|
!$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_rsdft_long_Du_0, &
|
||
|
|
!$OMP Ir2_rsdft_long_Du_x, Ir2_rsdft_long_Du_y, &
|
||
|
|
!$OMP Ir2_rsdft_long_Du_z, Ir2_rsdft_gauss_Du, &
|
||
|
|
!$OMP Ir2_rsdft_long_Du_2, int2_grad1_u2b_ao)
|
||
|
|
!$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_rsdft_long_Du_2(i,j,ipoint) - x * Ir2_rsdft_long_Du_x(i,j,ipoint) - y * Ir2_rsdft_long_Du_y(i,j,ipoint) - z * Ir2_rsdft_long_Du_z(i,j,ipoint)
|
||
|
|
|
||
|
|
int2_grad1_u2b_ao(i,j,ipoint,1) = -Ir2_rsdft_long_Du_0(i,j,ipoint) * tmp0_x + tmp1 * Ir2_rsdft_long_Du_x(i,j,ipoint) - dx * tmp2 + tmp1_x * Ir2_rsdft_gauss_Du(i,j,ipoint)
|
||
|
|
int2_grad1_u2b_ao(i,j,ipoint,2) = -Ir2_rsdft_long_Du_0(i,j,ipoint) * tmp0_y + tmp1 * Ir2_rsdft_long_Du_y(i,j,ipoint) - dy * tmp2 + tmp1_y * Ir2_rsdft_gauss_Du(i,j,ipoint)
|
||
|
|
int2_grad1_u2b_ao(i,j,ipoint,3) = -Ir2_rsdft_long_Du_0(i,j,ipoint) * tmp0_z + tmp1 * Ir2_rsdft_long_Du_z(i,j,ipoint) - dz * tmp2 + tmp1_z * Ir2_rsdft_gauss_Du(i,j,ipoint)
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
!$OMP END DO
|
||
|
|
!$OMP END PARALLEL
|
||
|
|
|
||
|
|
else
|
||
|
|
|
||
|
|
print *, ' Error in int2_grad1_u2b_ao: Unknown Jastrow'
|
||
|
|
stop
|
||
|
|
|
||
|
|
endif ! j2e_type
|
||
|
|
|
||
|
|
else
|
||
|
|
|
||
|
|
write(*, '(A, A, A)') ' Error: The integration type ', trim(tc_integ_type), ' has not been implemented yet'
|
||
|
|
stop
|
||
|
|
|
||
|
|
endif ! tc_integ_type
|
||
|
|
|
||
|
|
call wall_time(time1)
|
||
|
|
print*, ' wall time for int2_grad1_u2b_ao (min) =', (time1-time0)/60.d0
|
||
|
|
call print_memory_usage()
|
||
|
|
|
||
|
|
END_PROVIDER
|
||
|
|
|
||
|
|
! ---
|
||
|
|
|