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qp2/plugins/local/ao_many_one_e_ints/grad_lapl_jmu_modif.irp.f
AbdAmmar ef60141fbf new keywords for Jastrow
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Fortran
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! ---
BEGIN_PROVIDER [double precision, v_ij_erf_rk_cst_mu_env, (ao_num, ao_num, n_points_final_grid)]
BEGIN_DOC
!
! int dr phi_i(r) phi_j(r) 1s_env(r) (erf(mu(R) |r - R| - 1) / |r - R|
!
END_DOC
implicit none
integer :: i, j, ipoint, i_1s
double precision :: r(3), int_mu, int_coulomb
double precision :: coef, beta, B_center(3)
double precision :: tmp
double precision :: wall0, wall1
double precision, external :: NAI_pol_mult_erf_ao_with1s
PROVIDE mu_erf
PROVIDE final_grid_points
PROVIDE env_expo
print *, ' providing v_ij_erf_rk_cst_mu_env ...'
call wall_time(wall0)
v_ij_erf_rk_cst_mu_env = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, r, coef, beta, B_center, int_mu, int_coulomb, tmp) &
!$OMP SHARED (n_points_final_grid, ao_num, List_env1s_size, final_grid_points, &
!$OMP List_env1s_coef, List_env1s_expo, List_env1s_cent, &
!$OMP v_ij_erf_rk_cst_mu_env, mu_erf)
!$OMP DO
!do ipoint = 1, 10
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 = 0.d0
! ---
coef = List_env1s_coef (1)
beta = List_env1s_expo (1)
B_center(1) = List_env1s_cent(1,1)
B_center(2) = List_env1s_cent(2,1)
B_center(3) = List_env1s_cent(3,1)
int_mu = NAI_pol_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r)
int_coulomb = NAI_pol_mult_erf_ao_with1s(i, j, beta, B_center, 1.d+9, r)
tmp += coef * (int_mu - int_coulomb)
! ---
do i_1s = 2, List_env1s_size
coef = List_env1s_coef (i_1s)
if(dabs(coef) .lt. 1d-15) cycle ! beta = 0.0
beta = List_env1s_expo (i_1s)
B_center(1) = List_env1s_cent(1,i_1s)
B_center(2) = List_env1s_cent(2,i_1s)
B_center(3) = List_env1s_cent(3,i_1s)
int_mu = NAI_pol_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r)
int_coulomb = NAI_pol_mult_erf_ao_with1s(i, j, beta, B_center, 1.d+9, r)
tmp += coef * (int_mu - int_coulomb)
enddo
! ---
v_ij_erf_rk_cst_mu_env(j,i,ipoint) = tmp
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
v_ij_erf_rk_cst_mu_env(j,i,ipoint) = v_ij_erf_rk_cst_mu_env(i,j,ipoint)
enddo
enddo
enddo
call wall_time(wall1)
print*, ' wall time for v_ij_erf_rk_cst_mu_env (min) = ', (wall1 - wall0) / 60.d0
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, x_v_ij_erf_rk_cst_mu_env, (ao_num, ao_num, n_points_final_grid, 3)]
BEGIN_DOC
! int dr x phi_i(r) phi_j(r) 1s_env(r) (erf(mu(R) |r - R|) - 1)/|r - R|
END_DOC
implicit none
integer :: i, j, ipoint, i_1s
double precision :: coef, beta, B_center(3), r(3), ints(3), ints_coulomb(3)
double precision :: tmp_x, tmp_y, tmp_z
double precision :: wall0, wall1
print*, ' providing x_v_ij_erf_rk_cst_mu_env ...'
call wall_time(wall0)
x_v_ij_erf_rk_cst_mu_env = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, r, coef, beta, B_center, ints, ints_coulomb, &
!$OMP tmp_x, tmp_y, tmp_z) &
!$OMP SHARED (n_points_final_grid, ao_num, List_env1s_size, final_grid_points,&
!$OMP List_env1s_coef, List_env1s_expo, List_env1s_cent, &
!$OMP x_v_ij_erf_rk_cst_mu_env, mu_erf)
!$OMP DO
!do ipoint = 1, 10
do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint)
r(2) = final_grid_points(2,ipoint)
r(3) = final_grid_points(3,ipoint)
do i = 1, ao_num
do j = i, ao_num
tmp_x = 0.d0
tmp_y = 0.d0
tmp_z = 0.d0
! ---
coef = List_env1s_coef (1)
beta = List_env1s_expo (1)
B_center(1) = List_env1s_cent(1,1)
B_center(2) = List_env1s_cent(2,1)
B_center(3) = List_env1s_cent(3,1)
call NAI_pol_x_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r, ints )
call NAI_pol_x_mult_erf_ao_with1s(i, j, beta, B_center, 1.d+9, r, ints_coulomb)
! if( dabs(coef)*(dabs(ints(1)-ints_coulomb(1)) + dabs(ints(2)-ints_coulomb(2)) + dabs(ints(3)-ints_coulomb(3))) .lt. 3d-10) cycle
tmp_x += coef * (ints(1) - ints_coulomb(1))
tmp_y += coef * (ints(2) - ints_coulomb(2))
tmp_z += coef * (ints(3) - ints_coulomb(3))
! ---
do i_1s = 2, List_env1s_size
coef = List_env1s_coef (i_1s)
if(dabs(coef) .lt. 1d-15) cycle ! beta = 0.0
beta = List_env1s_expo (i_1s)
B_center(1) = List_env1s_cent(1,i_1s)
B_center(2) = List_env1s_cent(2,i_1s)
B_center(3) = List_env1s_cent(3,i_1s)
call NAI_pol_x_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r, ints )
call NAI_pol_x_mult_erf_ao_with1s(i, j, beta, B_center, 1.d+9, r, ints_coulomb)
tmp_x += coef * (ints(1) - ints_coulomb(1))
tmp_y += coef * (ints(2) - ints_coulomb(2))
tmp_z += coef * (ints(3) - ints_coulomb(3))
enddo
! ---
x_v_ij_erf_rk_cst_mu_env(j,i,ipoint,1) = tmp_x
x_v_ij_erf_rk_cst_mu_env(j,i,ipoint,2) = tmp_y
x_v_ij_erf_rk_cst_mu_env(j,i,ipoint,3) = tmp_z
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
do ipoint = 1, n_points_final_grid
do i = 2, ao_num
do j = 1, i-1
x_v_ij_erf_rk_cst_mu_env(j,i,ipoint,1) = x_v_ij_erf_rk_cst_mu_env(i,j,ipoint,1)
x_v_ij_erf_rk_cst_mu_env(j,i,ipoint,2) = x_v_ij_erf_rk_cst_mu_env(i,j,ipoint,2)
x_v_ij_erf_rk_cst_mu_env(j,i,ipoint,3) = x_v_ij_erf_rk_cst_mu_env(i,j,ipoint,3)
enddo
enddo
enddo
call wall_time(wall1)
print*, ' wall time for x_v_ij_erf_rk_cst_mu_env (min) =', (wall1 - wall0) / 60.d0
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, v_ij_u_cst_mu_env_fit, (ao_num, ao_num, n_points_final_grid)]
BEGIN_DOC
!
! int dr2 phi_i(r2) phi_j(r2) 1s_env(r2) u(mu, r12)
!
END_DOC
implicit none
integer :: i, j, ipoint, i_1s, i_fit
double precision :: r(3), int_fit, expo_fit, coef_fit
double precision :: coef, beta, B_center(3)
double precision :: tmp
double precision :: wall0, wall1
double precision, external :: overlap_gauss_r12_ao_with1s
print*, ' providing v_ij_u_cst_mu_env_fit ...'
call wall_time(wall0)
provide mu_erf final_grid_points env_expo
PROVIDE ng_fit_jast expo_gauss_j_mu_x coef_gauss_j_mu_x
PROVIDE List_env1s_size List_env1s_coef List_env1s_expo List_env1s_cent
v_ij_u_cst_mu_env_fit = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, &
!$OMP coef_fit, expo_fit, int_fit, tmp) &
!$OMP SHARED (n_points_final_grid, ao_num, List_env1s_size, &
!$OMP final_grid_points, ng_fit_jast, &
!$OMP expo_gauss_j_mu_x, coef_gauss_j_mu_x, &
!$OMP List_env1s_coef, List_env1s_expo, &
!$OMP List_env1s_cent, v_ij_u_cst_mu_env_fit)
!$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 = 0.d0
do i_fit = 1, ng_fit_jast
expo_fit = expo_gauss_j_mu_x(i_fit)
coef_fit = coef_gauss_j_mu_x(i_fit)
! ---
coef = List_env1s_coef (1)
beta = List_env1s_expo (1)
B_center(1) = List_env1s_cent(1,1)
B_center(2) = List_env1s_cent(2,1)
B_center(3) = List_env1s_cent(3,1)
int_fit = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
tmp += coef * coef_fit * int_fit
! ---
do i_1s = 2, List_env1s_size
coef = List_env1s_coef (i_1s)
if(dabs(coef) .lt. 1d-15) cycle ! beta = 0.0
beta = List_env1s_expo (i_1s)
B_center(1) = List_env1s_cent(1,i_1s)
B_center(2) = List_env1s_cent(2,i_1s)
B_center(3) = List_env1s_cent(3,i_1s)
int_fit = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
tmp += coef * coef_fit * int_fit
enddo
! ---
enddo
v_ij_u_cst_mu_env_fit(j,i,ipoint) = tmp
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
v_ij_u_cst_mu_env_fit(j,i,ipoint) = v_ij_u_cst_mu_env_fit(i,j,ipoint)
enddo
enddo
enddo
call wall_time(wall1)
print*, ' wall time for v_ij_u_cst_mu_env_fit (min) = ', (wall1 - wall0) / 60.d0
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, v_ij_u_cst_mu_env_an_old, (ao_num, ao_num, n_points_final_grid)]
BEGIN_DOC
!
! int dr2 phi_i(r2) phi_j(r2) 1s_env(r2) u(mu, r12)
!
END_DOC
include 'constants.include.F'
implicit none
integer :: i, j, ipoint, i_1s
double precision :: r(3), r1_2
double precision :: int_c1, int_e1, int_o
double precision :: int_c2(3), int_e2(3)
double precision :: int_c3(3), int_e3(3)
double precision :: coef, beta, B_center(3)
double precision :: tmp, ct
double precision :: wall0, wall1
double precision, external :: overlap_gauss_r12_ao_with1s
double precision, external :: NAI_pol_mult_erf_ao_with1s
print*, ' providing v_ij_u_cst_mu_env_an_old ...'
call wall_time(wall0)
provide mu_erf final_grid_points env_expo
PROVIDE List_env1s_size List_env1s_coef List_env1s_expo List_env1s_cent
ct = inv_sq_pi_2 / mu_erf
v_ij_u_cst_mu_env_an_old = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, r, coef, beta, B_center, &
!$OMP r1_2, tmp, int_c1, int_e1, int_o, int_c2, &
!$OMP int_e2, int_c3, int_e3) &
!$OMP SHARED (n_points_final_grid, ao_num, List_env1s_size, &
!$OMP final_grid_points, mu_erf, ct, &
!$OMP List_env1s_coef, List_env1s_expo, &
!$OMP List_env1s_cent, v_ij_u_cst_mu_env_an_old)
!$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)
r1_2 = 0.5d0 * (r(1)*r(1) + r(2)*r(2) + r(3)*r(3))
do i = 1, ao_num
do j = i, ao_num
! ---
coef = List_env1s_coef (1)
beta = List_env1s_expo (1)
B_center(1) = List_env1s_cent(1,1)
B_center(2) = List_env1s_cent(2,1)
B_center(3) = List_env1s_cent(3,1)
int_c1 = NAI_pol_mult_erf_ao_with1s(i, j, beta, B_center, 1.d+9, r)
int_e1 = NAI_pol_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r)
call NAI_pol_x_mult_erf_ao_with1s(i, j, beta, B_center, 1.d+9, r, int_c2)
call NAI_pol_x_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r, int_e2)
call NAI_pol_x2_mult_erf_ao_with1s(i, j, beta, B_center, 1.d+9, r, int_c3)
call NAI_pol_x2_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r, int_e3)
int_o = overlap_gauss_r12_ao_with1s(B_center, beta, r, mu_erf*mu_erf, i, j)
tmp = coef &
* ( r1_2 * (int_c1 - int_e1) &
- r(1) * (int_c2(1) - int_e2(1)) - r(2) * (int_c2(2) - int_e2(2)) - r(3) * (int_c2(3) - int_e2(3)) &
+ 0.5d0 * (int_c3(1) + int_c3(2) + int_c3(3) - int_e3(1) - int_e3(2) - int_e3(3)) &
- ct * int_o &
)
! ---
do i_1s = 2, List_env1s_size
coef = List_env1s_coef (i_1s)
if(dabs(coef) .lt. 1d-15) cycle ! beta = 0.0
beta = List_env1s_expo (i_1s)
B_center(1) = List_env1s_cent(1,i_1s)
B_center(2) = List_env1s_cent(2,i_1s)
B_center(3) = List_env1s_cent(3,i_1s)
int_c1 = NAI_pol_mult_erf_ao_with1s(i, j, beta, B_center, 1.d+9, r)
int_e1 = NAI_pol_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r)
call NAI_pol_x_mult_erf_ao_with1s(i, j, beta, B_center, 1.d+9, r, int_c2)
call NAI_pol_x_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r, int_e2)
call NAI_pol_x2_mult_erf_ao_with1s(i, j, beta, B_center, 1.d+9, r, int_c3)
call NAI_pol_x2_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r, int_e3)
int_o = overlap_gauss_r12_ao_with1s(B_center, beta, r, mu_erf*mu_erf, i, j)
tmp = tmp + coef &
* ( r1_2 * (int_c1 - int_e1) &
- r(1) * (int_c2(1) - int_e2(1)) - r(2) * (int_c2(2) - int_e2(2)) - r(3) * (int_c2(3) - int_e2(3)) &
+ 0.5d0 * (int_c3(1) + int_c3(2) + int_c3(3) - int_e3(1) - int_e3(2) - int_e3(3)) &
- ct * int_o &
)
enddo
! ---
v_ij_u_cst_mu_env_an_old(j,i,ipoint) = tmp
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
do ipoint = 1, n_points_final_grid
do i = 2, ao_num
do j = 1, i-1
v_ij_u_cst_mu_env_an_old(j,i,ipoint) = v_ij_u_cst_mu_env_an_old(i,j,ipoint)
enddo
enddo
enddo
call wall_time(wall1)
print*, ' wall time for v_ij_u_cst_mu_env_an_old (min) = ', (wall1 - wall0) / 60.d0
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, v_ij_u_cst_mu_env_an, (ao_num, ao_num, n_points_final_grid)]
BEGIN_DOC
!
! int dr2 phi_i(r2) phi_j(r2) 1s_env(r2) u(mu, r12)
!
END_DOC
include 'constants.include.F'
implicit none
integer :: i, j, ipoint, i_1s
double precision :: r(3), r1_2
double precision :: int_o
double precision :: int_c(7), int_e(7)
double precision :: coef, beta, B_center(3)
double precision :: tmp, ct
double precision :: wall0, wall1
double precision, external :: overlap_gauss_r12_ao_with1s
double precision, external :: NAI_pol_mult_erf_ao_with1s
print*, ' providing v_ij_u_cst_mu_env_an ...'
call wall_time(wall0)
provide mu_erf final_grid_points env_expo
PROVIDE List_env1s_size List_env1s_coef List_env1s_expo List_env1s_cent
ct = inv_sq_pi_2 / mu_erf
v_ij_u_cst_mu_env_an = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, r, coef, beta, B_center, &
!$OMP r1_2, tmp, int_c, int_e, int_o) &
!$OMP SHARED (n_points_final_grid, ao_num, List_env1s_size, &
!$OMP final_grid_points, mu_erf, ct, &
!$OMP List_env1s_coef, List_env1s_expo, &
!$OMP List_env1s_cent, v_ij_u_cst_mu_env_an)
!$OMP DO
do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint)
r(2) = final_grid_points(2,ipoint)
r(3) = final_grid_points(3,ipoint)
r1_2 = 0.5d0 * (r(1)*r(1) + r(2)*r(2) + r(3)*r(3))
do i = 1, ao_num
do j = i, ao_num
! ---
coef = List_env1s_coef (1)
beta = List_env1s_expo (1)
B_center(1) = List_env1s_cent(1,1)
B_center(2) = List_env1s_cent(2,1)
B_center(3) = List_env1s_cent(3,1)
call NAI_pol_012_mult_erf_ao_with1s(i, j, beta, B_center, 1.d+9, r, int_c)
call NAI_pol_012_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r, int_e)
int_o = overlap_gauss_r12_ao_with1s(B_center, beta, r, mu_erf*mu_erf, i, j)
tmp = coef &
* ( r1_2 * (int_c(1) - int_e(1)) &
- r(1) * (int_c(2) - int_e(2)) - r(2) * (int_c(3) - int_e(3)) - r(3) * (int_c(4) - int_e(4)) &
+ 0.5d0 * (int_c(5) + int_c(6) + int_c(7) - int_e(5) - int_e(6) - int_e(7)) &
- ct * int_o &
)
! ---
do i_1s = 2, List_env1s_size
coef = List_env1s_coef (i_1s)
if(dabs(coef) .lt. 1d-15) cycle ! beta = 0.0
beta = List_env1s_expo (i_1s)
B_center(1) = List_env1s_cent(1,i_1s)
B_center(2) = List_env1s_cent(2,i_1s)
B_center(3) = List_env1s_cent(3,i_1s)
call NAI_pol_012_mult_erf_ao_with1s(i, j, beta, B_center, 1.d+9, r, int_c)
call NAI_pol_012_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r, int_e)
int_o = overlap_gauss_r12_ao_with1s(B_center, beta, r, mu_erf*mu_erf, i, j)
tmp = tmp + coef &
* ( r1_2 * (int_c(1) - int_e(1)) &
- r(1) * (int_c(2) - int_e(2)) - r(2) * (int_c(3) - int_e(3)) - r(3) * (int_c(4) - int_e(4)) &
+ 0.5d0 * (int_c(5) + int_c(6) + int_c(7) - int_e(5) - int_e(6) - int_e(7)) &
- ct * int_o &
)
enddo
! ---
v_ij_u_cst_mu_env_an(j,i,ipoint) = tmp
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
do ipoint = 1, n_points_final_grid
do i = 2, ao_num
do j = 1, i-1
v_ij_u_cst_mu_env_an(j,i,ipoint) = v_ij_u_cst_mu_env_an(i,j,ipoint)
enddo
enddo
enddo
call wall_time(wall1)
print*, ' wall time for v_ij_u_cst_mu_env_an (min) = ', (wall1 - wall0) / 60.d0
END_PROVIDER
! ---
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