mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-23 04:43:45 +01:00
126 lines
3.3 KiB
Fortran
126 lines
3.3 KiB
Fortran
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [double precision, grad12_j12, (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
|
|
|
|
print*, ' providing grad12_j12 ...'
|
|
call wall_time(time0)
|
|
|
|
PROVIDE int2_grad1u2_grad2u2_env2
|
|
|
|
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(i,j,ipoint) = tmp1 * int2_grad1u2_grad2u2_env2(i,j,ipoint)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
FREE int2_grad1u2_grad2u2_env2
|
|
|
|
call wall_time(time1)
|
|
print*, ' Wall time for grad12_j12 (min) = ', (time1 - time0) / 60.d0
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [double precision, u12sq_envsq, (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 ...'
|
|
call wall_time(time0)
|
|
|
|
! do not free here
|
|
PROVIDE int2_u2_env2
|
|
|
|
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(i,j,ipoint) = tmp1 * int2_u2_env2(i,j,ipoint)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
call wall_time(time1)
|
|
print*, ' Wall time for u12sq_envsq (min) = ', (time1 - time0) / 60.d0
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [double precision, u12_grad1_u12_env_grad1_env, (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 ...'
|
|
call wall_time(time0)
|
|
|
|
PROVIDE int2_u_grad1u_env2
|
|
PROVIDE int2_u_grad1u_x_env2
|
|
|
|
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(i,j,ipoint)
|
|
|
|
u12_grad1_u12_env_grad1_env(i,j,ipoint) = tmp6 * tmp9 + tmp3 * int2_u_grad1u_x_env2(i,j,ipoint,1) &
|
|
+ tmp7 * tmp9 + tmp4 * int2_u_grad1u_x_env2(i,j,ipoint,2) &
|
|
+ tmp8 * tmp9 + tmp5 * int2_u_grad1u_x_env2(i,j,ipoint,3)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
|
|
FREE int2_u_grad1u_env2
|
|
FREE int2_u_grad1u_x_env2
|
|
|
|
call wall_time(time1)
|
|
print*, ' Wall time for u12_grad1_u12_env_grad1_env (min) = ', (time1 - time0) / 60.d0
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|