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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-11 22:23:31 +01:00
qp2/plugins/local/ao_many_one_e_ints/lin_fc_rsdft.irp.f
2024-01-16 19:07:20 +01:00

575 lines
20 KiB
Fortran

! ---
BEGIN_PROVIDER [double precision, Ir2_Mu_long_Du_0, (ao_num, ao_num, n_points_final_grid)]
&BEGIN_PROVIDER [double precision, Ir2_Mu_long_Du_x, (ao_num, ao_num, n_points_final_grid)]
&BEGIN_PROVIDER [double precision, Ir2_Mu_long_Du_y, (ao_num, ao_num, n_points_final_grid)]
&BEGIN_PROVIDER [double precision, Ir2_Mu_long_Du_z, (ao_num, ao_num, n_points_final_grid)]
&BEGIN_PROVIDER [double precision, Ir2_Mu_long_Du_2, (ao_num, ao_num, n_points_final_grid)]
BEGIN_DOC
!
! Ir2_Mu_long_Du_0 = int dr2 phi_i(r2) phi_j(r2) fc_env(r2) [(1 - erf(mu r_12) / r_12]
!
! Ir2_Mu_long_Du_x = int dr2 phi_i(r2) phi_j(r2) fc_env(r2) [(1 - erf(mu r_12) / r_12] * x2
! Ir2_Mu_long_Du_y = int dr2 phi_i(r2) phi_j(r2) fc_env(r2) [(1 - erf(mu r_12) / r_12] * y2
! Ir2_Mu_long_Du_z = int dr2 phi_i(r2) phi_j(r2) fc_env(r2) [(1 - erf(mu r_12) / r_12] * z2
!
! Ir2_Mu_long_Du_2 = int dr2 phi_i(r2) phi_j(r2) fc_env(r2) [(1 - erf(mu r_12) / r_12] * r2^2
!
END_DOC
implicit none
integer :: i, j, ipoint, i_1s
double precision :: r(3), int_clb(7), int_erf(7)
double precision :: c_1s, e_1s, R_1s(3)
double precision :: tmp_Du_0, tmp_Du_x, tmp_Du_y, tmp_Du_z, tmp_Du_2
double precision :: wall0, wall1
PROVIDE mu_erf
PROVIDE final_grid_points
PROVIDE List_env1s_size List_env1s_expo List_env1s_coef List_env1s_cent
print *, ' providing Ir2_Mu_long_Du ...'
call wall_time(wall0)
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, r, c_1s, e_1s, R_1s, int_erf, int_clb, &
!$OMP tmp_Du_0, tmp_Du_x, tmp_Du_y, tmp_Du_z, tmp_Du_2) &
!$OMP SHARED (n_points_final_grid, ao_num, final_grid_points, mu_erf, &
!$OMP List_env1s_size, List_env1s_expo, &
!$OMP List_env1s_coef, List_env1s_cent, &
!$OMP Ir2_Mu_long_Du_0, Ir2_Mu_long_Du_x, &
!$OMP Ir2_Mu_long_Du_y, Ir2_Mu_long_Du_z, &
!$OMP Ir2_Mu_long_Du_2)
!$OMP DO
do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint)
r(2) = final_grid_points(2,ipoint)
r(3) = final_grid_points(3,ipoint)
do i = 1, ao_num
do j = i, ao_num
call NAI_pol_012_mult_erf_ao(i, j, 1.d+9, r, int_clb)
call NAI_pol_012_mult_erf_ao(i, j, mu_erf, r, int_erf)
tmp_Du_0 = int_clb(1) - int_erf(1)
tmp_Du_x = int_clb(2) - int_erf(2)
tmp_Du_y = int_clb(3) - int_erf(3)
tmp_Du_z = int_clb(4) - int_erf(4)
tmp_Du_2 = int_clb(5) + int_clb(6) + int_clb(7) - int_erf(5) - int_erf(6) - int_erf(7)
do i_1s = 2, List_env1s_size
e_1s = List_env1s_expo(i_1s)
c_1s = List_env1s_coef(i_1s)
R_1s(1) = List_env1s_cent(1,i_1s)
R_1s(2) = List_env1s_cent(2,i_1s)
R_1s(3) = List_env1s_cent(3,i_1s)
call NAI_pol_012_mult_erf_ao_with1s(i, j, e_1s, R_1s, 1.d+9, r, int_clb)
call NAI_pol_012_mult_erf_ao_with1s(i, j, e_1s, R_1s, mu_erf, r, int_erf)
tmp_Du_0 = tmp_Du_0 + c_1s * (int_clb(1) - int_erf(1))
tmp_Du_x = tmp_Du_x + c_1s * (int_clb(2) - int_erf(2))
tmp_Du_y = tmp_Du_y + c_1s * (int_clb(3) - int_erf(3))
tmp_Du_z = tmp_Du_z + c_1s * (int_clb(4) - int_erf(4))
tmp_Du_2 = tmp_Du_2 + c_1s * (int_clb(5) + int_clb(6) + int_clb(7) - int_erf(5) - int_erf(6) - int_erf(7))
enddo
Ir2_Mu_long_Du_0(j,i,ipoint) = tmp_Du_0
Ir2_Mu_long_Du_x(j,i,ipoint) = tmp_Du_x
Ir2_Mu_long_Du_y(j,i,ipoint) = tmp_Du_y
Ir2_Mu_long_Du_z(j,i,ipoint) = tmp_Du_z
Ir2_Mu_long_Du_2(j,i,ipoint) = tmp_Du_2
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
do ipoint = 1, n_points_final_grid
do i = 2, ao_num
do j = 1, i-1
Ir2_Mu_long_Du_0(j,i,ipoint) = Ir2_Mu_long_Du_0(i,j,ipoint)
Ir2_Mu_long_Du_x(j,i,ipoint) = Ir2_Mu_long_Du_x(i,j,ipoint)
Ir2_Mu_long_Du_y(j,i,ipoint) = Ir2_Mu_long_Du_y(i,j,ipoint)
Ir2_Mu_long_Du_z(j,i,ipoint) = Ir2_Mu_long_Du_z(i,j,ipoint)
Ir2_Mu_long_Du_2(j,i,ipoint) = Ir2_Mu_long_Du_2(i,j,ipoint)
enddo
enddo
enddo
call wall_time(wall1)
print*, ' wall time for Ir2_Mu_long_Du (min) = ', (wall1 - wall0) / 60.d0
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, Ir2_Mu_gauss_Du, (ao_num, ao_num, n_points_final_grid)]
BEGIN_DOC
!
! Ir2_Mu_gauss_Du = int dr2 phi_i(r2) phi_j(r2) fc_env(r2) e^{-(mu r_12)^2}
!
END_DOC
implicit none
integer :: i, j, ipoint, i_1s
double precision :: r(3)
double precision :: coef, beta, B_center(3)
double precision :: tmp_Du
double precision :: mu_sq, dx, dy, dz, tmp_arg, rmu_sq(3)
double precision :: e_1s, c_1s, R_1s(3)
double precision :: wall0, wall1
double precision, external :: overlap_gauss_r12_ao
PROVIDE mu_erf
PROVIDE final_grid_points
PROVIDE List_env1s_size List_env1s_expo List_env1s_coef List_env1s_cent
print *, ' providing Ir2_Mu_gauss_Du ...'
call wall_time(wall0)
mu_sq = mu_erf * mu_erf
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, dx, dy, dz, r, tmp_arg, coef, &
!$OMP rmu_sq, e_1s, c_1s, R_1s, beta, B_center, tmp_Du) &
!$OMP SHARED (n_points_final_grid, ao_num, final_grid_points, mu_sq, &
!$OMP List_env1s_size, List_env1s_expo, &
!$OMP List_env1s_coef, List_env1s_cent, &
!$OMP Ir2_Mu_gauss_Du)
!$OMP DO
do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint)
r(2) = final_grid_points(2,ipoint)
r(3) = final_grid_points(3,ipoint)
rmu_sq(1) = mu_sq * r(1)
rmu_sq(2) = mu_sq * r(2)
rmu_sq(3) = mu_sq * r(3)
do i = 1, ao_num
do j = i, ao_num
tmp_Du = overlap_gauss_r12_ao(r, mu_sq, j, i)
do i_1s = 2, List_env1s_size
e_1s = List_env1s_expo(i_1s)
c_1s = List_env1s_coef(i_1s)
R_1s(1) = List_env1s_cent(1,i_1s)
R_1s(2) = List_env1s_cent(2,i_1s)
R_1s(3) = List_env1s_cent(3,i_1s)
dx = r(1) - R_1s(1)
dy = r(2) - R_1s(2)
dz = r(3) - R_1s(3)
beta = mu_sq + e_1s
tmp_arg = mu_sq * e_1s * (dx*dx + dy*dy + dz*dz) / beta
coef = c_1s * dexp(-tmp_arg)
B_center(1) = (rmu_sq(1) + e_1s * R_1s(1)) / beta
B_center(2) = (rmu_sq(2) + e_1s * R_1s(2)) / beta
B_center(3) = (rmu_sq(3) + e_1s * R_1s(3)) / beta
tmp_Du += coef * overlap_gauss_r12_ao(B_center, beta, j, i)
enddo
Ir2_Mu_gauss_Du(j,i,ipoint) = tmp_Du
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
do ipoint = 1, n_points_final_grid
do i = 2, ao_num
do j = 1, i-1
Ir2_Mu_gauss_Du(j,i,ipoint) = Ir2_Mu_gauss_Du(i,j,ipoint)
enddo
enddo
enddo
call wall_time(wall1)
print*, ' wall time for Ir2_Mu_gauss_Du (min) = ', (wall1 - wall0) / 60.d0
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, Ir2_Mu_long_Du2_0, (ao_num, ao_num, n_points_final_grid)]
&BEGIN_PROVIDER [double precision, Ir2_Mu_long_Du2_x, (ao_num, ao_num, n_points_final_grid)]
&BEGIN_PROVIDER [double precision, Ir2_Mu_long_Du2_y, (ao_num, ao_num, n_points_final_grid)]
&BEGIN_PROVIDER [double precision, Ir2_Mu_long_Du2_z, (ao_num, ao_num, n_points_final_grid)]
&BEGIN_PROVIDER [double precision, Ir2_Mu_long_Du2_2, (ao_num, ao_num, n_points_final_grid)]
BEGIN_DOC
!
! Ir2_Mu_long_Du2_0 = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12) / r_12]
!
! Ir2_Mu_long_Du2_x = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12) / r_12] * x2
! Ir2_Mu_long_Du2_y = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12) / r_12] * y2
! Ir2_Mu_long_Du2_z = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12) / r_12] * z2
!
! Ir2_Mu_long_Du2_2 = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12) / r_12] * r2^2
!
END_DOC
implicit none
integer :: i, j, ipoint, i_1s
double precision :: r(3), int_clb(7), int_erf(7)
double precision :: coef, beta, B_center(3)
double precision :: tmp_Du2_0, tmp_Du2_x, tmp_Du2_y, tmp_Du2_z, tmp_Du2_2
double precision :: mu_sq, tmp_arg, dx, dy, dz, rmu_sq(3)
double precision :: e_1s, c_1s, R_1s(3)
double precision :: wall0, wall1
PROVIDE mu_erf
PROVIDE final_grid_points
PROVIDE List_env1s_square_size List_env1s_square_expo List_env1s_square_coef List_env1s_square_cent
print *, ' providing Ir2_Mu_long_Du2 ...'
call wall_time(wall0)
mu_sq = mu_erf * mu_erf
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, r, rmu_sq, dx, dy, dz, &
!$OMP e_1s, c_1s, R_1s, tmp_arg, coef, beta, B_center, &
!$OMP int_erf, int_clb, &
!$OMP tmp_Du2_0, tmp_Du2_x, tmp_Du2_y, tmp_Du2_z, tmp_Du2_2) &
!$OMP SHARED (n_points_final_grid, ao_num, final_grid_points, mu_sq, &
!$OMP mu_erf, List_env1s_square_size, List_env1s_square_expo, &
!$OMP List_env1s_square_coef, List_env1s_square_cent, &
!$OMP Ir2_Mu_long_Du2_0, Ir2_Mu_long_Du2_x, &
!$OMP Ir2_Mu_long_Du2_y, Ir2_Mu_long_Du2_z, &
!$OMP Ir2_Mu_long_Du2_2)
!$OMP DO
do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint)
r(2) = final_grid_points(2,ipoint)
r(3) = final_grid_points(3,ipoint)
rmu_sq(1) = mu_sq * r(1)
rmu_sq(2) = mu_sq * r(2)
rmu_sq(3) = mu_sq * r(3)
do i = 1, ao_num
do j = i, ao_num
call NAI_pol_012_mult_erf_ao_with1s(i, j, mu_sq, r, 1.d+9, r, int_clb)
call NAI_pol_012_mult_erf_ao_with1s(i, j, mu_sq, r, mu_erf, r, int_erf)
tmp_Du2_0 = int_clb(1) - int_erf(1)
tmp_Du2_x = int_clb(2) - int_erf(2)
tmp_Du2_y = int_clb(3) - int_erf(3)
tmp_Du2_z = int_clb(4) - int_erf(4)
tmp_Du2_2 = int_clb(5) + int_clb(6) + int_clb(7) - int_erf(5) - int_erf(6) - int_erf(7)
do i_1s = 2, List_env1s_square_size
e_1s = List_env1s_square_expo(i_1s)
c_1s = List_env1s_square_coef(i_1s)
R_1s(1) = List_env1s_square_cent(1,i_1s)
R_1s(2) = List_env1s_square_cent(2,i_1s)
R_1s(3) = List_env1s_square_cent(3,i_1s)
dx = r(1) - R_1s(1)
dy = r(2) - R_1s(2)
dz = r(3) - R_1s(3)
beta = mu_sq + e_1s
tmp_arg = mu_sq * e_1s * (dx*dx + dy*dy + dz*dz) / beta
coef = c_1s * dexp(-tmp_arg)
B_center(1) = (rmu_sq(1) + e_1s * R_1s(1)) / beta
B_center(2) = (rmu_sq(2) + e_1s * R_1s(2)) / beta
B_center(3) = (rmu_sq(3) + e_1s * R_1s(3)) / beta
call NAI_pol_012_mult_erf_ao_with1s(i, j, beta, B_center, 1.d+9, r, int_clb)
call NAI_pol_012_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r, int_erf)
tmp_Du2_0 = tmp_Du2_0 + coef * (int_clb(1) - int_erf(1))
tmp_Du2_x = tmp_Du2_x + coef * (int_clb(2) - int_erf(2))
tmp_Du2_y = tmp_Du2_y + coef * (int_clb(3) - int_erf(3))
tmp_Du2_z = tmp_Du2_z + coef * (int_clb(4) - int_erf(4))
tmp_Du2_2 = tmp_Du2_2 + coef * (int_clb(5) + int_clb(6) + int_clb(7) - int_erf(5) - int_erf(6) - int_erf(7))
enddo
Ir2_Mu_long_Du2_0(j,i,ipoint) = tmp_Du2_0
Ir2_Mu_long_Du2_x(j,i,ipoint) = tmp_Du2_x
Ir2_Mu_long_Du2_y(j,i,ipoint) = tmp_Du2_y
Ir2_Mu_long_Du2_z(j,i,ipoint) = tmp_Du2_z
Ir2_Mu_long_Du2_2(j,i,ipoint) = tmp_Du2_2
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
do ipoint = 1, n_points_final_grid
do i = 2, ao_num
do j = 1, i-1
Ir2_Mu_long_Du2_0(j,i,ipoint) = Ir2_Mu_long_Du2_0(i,j,ipoint)
Ir2_Mu_long_Du2_x(j,i,ipoint) = Ir2_Mu_long_Du2_x(i,j,ipoint)
Ir2_Mu_long_Du2_y(j,i,ipoint) = Ir2_Mu_long_Du2_y(i,j,ipoint)
Ir2_Mu_long_Du2_z(j,i,ipoint) = Ir2_Mu_long_Du2_z(i,j,ipoint)
Ir2_Mu_long_Du2_2(j,i,ipoint) = Ir2_Mu_long_Du2_2(i,j,ipoint)
enddo
enddo
enddo
call wall_time(wall1)
print*, ' wall time for Ir2_Mu_long_Du2 (min) = ', (wall1 - wall0) / 60.d0
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, Ir2_Mu_gauss_Du2, (ao_num, ao_num, n_points_final_grid)]
BEGIN_DOC
!
! Ir2_Mu_gauss_Du2 = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 e^{-(mu r_12)^2}
!
END_DOC
implicit none
integer :: i, j, ipoint, i_1s
double precision :: r(3)
double precision :: coef, beta, B_center(3)
double precision :: tmp_Du2
double precision :: mu_sq, dx, dy, dz, tmp_arg, rmu_sq(3)
double precision :: e_1s, c_1s, R_1s(3)
double precision :: wall0, wall1
double precision, external :: overlap_gauss_r12_ao
PROVIDE mu_erf
PROVIDE final_grid_points
PROVIDE List_env1s_square_size List_env1s_square_expo List_env1s_square_coef List_env1s_square_cent
print *, ' providing Ir2_Mu_gauss_Du2 ...'
call wall_time(wall0)
mu_sq = 2.d0 * mu_erf * mu_erf
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, dx, dy, dz, r, tmp_arg, coef, &
!$OMP rmu_sq, e_1s, c_1s, R_1s, beta, B_center, tmp_Du2) &
!$OMP SHARED (n_points_final_grid, ao_num, final_grid_points, mu_sq, &
!$OMP List_env1s_square_size, List_env1s_square_expo, &
!$OMP List_env1s_square_coef, List_env1s_square_cent, &
!$OMP Ir2_Mu_gauss_Du2)
!$OMP DO
do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint)
r(2) = final_grid_points(2,ipoint)
r(3) = final_grid_points(3,ipoint)
rmu_sq(1) = mu_sq * r(1)
rmu_sq(2) = mu_sq * r(2)
rmu_sq(3) = mu_sq * r(3)
do i = 1, ao_num
do j = i, ao_num
tmp_Du2 = overlap_gauss_r12_ao(r, mu_sq, j, i)
do i_1s = 2, List_env1s_square_size
e_1s = List_env1s_square_expo(i_1s)
c_1s = List_env1s_square_coef(i_1s)
R_1s(1) = List_env1s_square_cent(1,i_1s)
R_1s(2) = List_env1s_square_cent(2,i_1s)
R_1s(3) = List_env1s_square_cent(3,i_1s)
dx = r(1) - R_1s(1)
dy = r(2) - R_1s(2)
dz = r(3) - R_1s(3)
beta = mu_sq + e_1s
tmp_arg = mu_sq * e_1s * (dx*dx + dy*dy + dz*dz) / beta
coef = c_1s * dexp(-tmp_arg)
B_center(1) = (rmu_sq(1) + e_1s * R_1s(1)) / beta
B_center(2) = (rmu_sq(2) + e_1s * R_1s(2)) / beta
B_center(3) = (rmu_sq(3) + e_1s * R_1s(3)) / beta
tmp_Du2 += coef * overlap_gauss_r12_ao(B_center, beta, j, i)
enddo
Ir2_Mu_gauss_Du2(j,i,ipoint) = tmp_Du2
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
do ipoint = 1, n_points_final_grid
do i = 2, ao_num
do j = 1, i-1
Ir2_Mu_gauss_Du2(j,i,ipoint) = Ir2_Mu_gauss_Du2(i,j,ipoint)
enddo
enddo
enddo
call wall_time(wall1)
print*, ' wall time for Ir2_Mu_gauss_Du2 (min) = ', (wall1 - wall0) / 60.d0
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, Ir2_Mu_short_Du2_0, (ao_num, ao_num, n_points_final_grid)]
&BEGIN_PROVIDER [double precision, Ir2_Mu_short_Du2_x, (ao_num, ao_num, n_points_final_grid)]
&BEGIN_PROVIDER [double precision, Ir2_Mu_short_Du2_y, (ao_num, ao_num, n_points_final_grid)]
&BEGIN_PROVIDER [double precision, Ir2_Mu_short_Du2_z, (ao_num, ao_num, n_points_final_grid)]
&BEGIN_PROVIDER [double precision, Ir2_Mu_short_Du2_2, (ao_num, ao_num, n_points_final_grid)]
BEGIN_DOC
!
! Ir2_Mu_short_Du2_0 = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12)]^2
!
! Ir2_Mu_short_Du2_x = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12)]^2 * x2
! Ir2_Mu_short_Du2_y = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12)]^2 * y2
! Ir2_Mu_short_Du2_z = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12)]^2 * z2
!
! Ir2_Mu_short_Du2_2 = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12)]^2 * r2^2
!
END_DOC
implicit none
integer :: i, j, ipoint, i_1s, i_fit
double precision :: r(3), ints(7)
double precision :: coef, beta, B_center(3)
double precision :: tmp_Du2_0, tmp_Du2_x, tmp_Du2_y, tmp_Du2_z, tmp_Du2_2
double precision :: tmp_arg, dx, dy, dz
double precision :: expo_fit, coef_fit, e_1s, c_1s, R_1s(3)
double precision :: wall0, wall1
PROVIDE final_grid_points
PROVIDE List_env1s_square_size List_env1s_square_expo List_env1s_square_coef List_env1s_square_cent
PROVIDE ng_fit_jast expo_gauss_1_erf_x_2 coef_gauss_1_erf_x_2
print *, ' providing Ir2_Mu_short_Du2 ...'
call wall_time(wall0)
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, dx, dy, dz, &
!$OMP expo_fit, coef_fit, e_1s, c_1s, R_1s, &
!$OMP tmp_arg, coef, beta, B_center, ints, &
!$OMP tmp_Du2_0, tmp_Du2_x, tmp_Du2_y, tmp_Du2_z, tmp_Du2_2) &
!$OMP SHARED (n_points_final_grid, ao_num, final_grid_points, &
!$OMP ng_fit_jast, expo_gauss_1_erf_x_2, coef_gauss_1_erf_x_2, &
!$OMP List_env1s_square_size, List_env1s_square_expo, &
!$OMP List_env1s_square_coef, List_env1s_square_cent, &
!$OMP Ir2_Mu_short_Du2_0, Ir2_Mu_short_Du2_x, &
!$OMP Ir2_Mu_short_Du2_y, Ir2_Mu_short_Du2_z, &
!$OMP Ir2_Mu_short_Du2_2)
!$OMP DO
do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint)
r(2) = final_grid_points(2,ipoint)
r(3) = final_grid_points(3,ipoint)
do i = 1, ao_num
do j = i, ao_num
tmp_Du2_0 = 0.d0
tmp_Du2_x = 0.d0
tmp_Du2_y = 0.d0
tmp_Du2_z = 0.d0
tmp_Du2_2 = 0.d0
do i_fit = 1, ng_fit_jast
expo_fit = expo_gauss_1_erf_x_2(i_fit)
coef_fit = coef_gauss_1_erf_x_2(i_fit)
call overlap_gauss_r12_ao_012(r, expo_fit, i, j, ints)
tmp_Du2_0 += coef_fit * ints(1)
tmp_Du2_x += coef_fit * ints(2)
tmp_Du2_y += coef_fit * ints(3)
tmp_Du2_z += coef_fit * ints(4)
tmp_Du2_2 += coef_fit * (ints(5) + ints(6) + ints(7))
do i_1s = 2, List_env1s_square_size
e_1s = List_env1s_square_expo(i_1s)
c_1s = List_env1s_square_coef(i_1s)
R_1s(1) = List_env1s_square_cent(1,i_1s)
R_1s(2) = List_env1s_square_cent(2,i_1s)
R_1s(3) = List_env1s_square_cent(3,i_1s)
dx = r(1) - R_1s(1)
dy = r(2) - R_1s(2)
dz = r(3) - R_1s(3)
beta = expo_fit + e_1s
tmp_arg = expo_fit * e_1s * (dx*dx + dy*dy + dz*dz) / beta
coef = coef_fit * c_1s * dexp(-tmp_arg)
B_center(1) = (expo_fit * r(1) + e_1s * R_1s(1)) / beta
B_center(2) = (expo_fit * r(2) + e_1s * R_1s(2)) / beta
B_center(3) = (expo_fit * r(3) + e_1s * R_1s(3)) / beta
call overlap_gauss_r12_ao_012(B_center, beta, i, j, ints)
tmp_Du2_0 += coef * ints(1)
tmp_Du2_x += coef * ints(2)
tmp_Du2_y += coef * ints(3)
tmp_Du2_z += coef * ints(4)
tmp_Du2_2 += coef * (ints(5) + ints(6) + ints(7))
enddo ! i_1s
enddo ! i_fit
Ir2_Mu_short_Du2_0(j,i,ipoint) = tmp_Du2_0
Ir2_Mu_short_Du2_x(j,i,ipoint) = tmp_Du2_x
Ir2_Mu_short_Du2_y(j,i,ipoint) = tmp_Du2_y
Ir2_Mu_short_Du2_z(j,i,ipoint) = tmp_Du2_z
Ir2_Mu_short_Du2_2(j,i,ipoint) = tmp_Du2_2
enddo ! j
enddo ! i
enddo ! ipoint
!$OMP END DO
!$OMP END PARALLEL
do ipoint = 1, n_points_final_grid
do i = 2, ao_num
do j = 1, i-1
Ir2_Mu_short_Du2_0(j,i,ipoint) = Ir2_Mu_short_Du2_0(i,j,ipoint)
Ir2_Mu_short_Du2_x(j,i,ipoint) = Ir2_Mu_short_Du2_x(i,j,ipoint)
Ir2_Mu_short_Du2_y(j,i,ipoint) = Ir2_Mu_short_Du2_y(i,j,ipoint)
Ir2_Mu_short_Du2_z(j,i,ipoint) = Ir2_Mu_short_Du2_z(i,j,ipoint)
Ir2_Mu_short_Du2_2(j,i,ipoint) = Ir2_Mu_short_Du2_2(i,j,ipoint)
enddo
enddo
enddo
call wall_time(wall1)
print*, ' wall time for Ir2_Mu_short_Du2 (min) = ', (wall1 - wall0) / 60.d0
END_PROVIDER
! ---