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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/grad_lapl_jmu_manu.irp.f
2024-01-15 12:02:38 +01:00

386 lines
14 KiB
Fortran

! ---
BEGIN_PROVIDER [double precision, v_ij_erf_rk_cst_mu_env_test, (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,int_env
double precision :: wall0, wall1
double precision, external :: NAI_pol_mult_erf_ao_with1s
double precision :: sigma_ij,dist_ij_ipoint,dsqpi_3_2
print*, ' providing v_ij_erf_rk_cst_mu_env_test ...'
dsqpi_3_2 = (dacos(-1.d0))**(1.5d0)
call wall_time(wall0)
v_ij_erf_rk_cst_mu_env_test = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, r, coef, beta, B_center, int_mu, int_coulomb, tmp, int_env)&
!$OMP SHARED (n_points_final_grid, ao_num, List_comb_thr_b2_size, final_grid_points, &
!$OMP List_comb_thr_b2_coef, List_comb_thr_b2_expo, List_comb_thr_b2_cent,ao_abs_comb_b2_env, &
!$OMP v_ij_erf_rk_cst_mu_env_test, mu_erf, &
!$OMP ao_overlap_abs_grid,ao_prod_center,ao_prod_sigma,dsqpi_3_2,thrsh_cycle_tc)
!$OMP DO
!do ipoint = 1, 10
do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint)
r(2) = final_grid_points(2,ipoint)
r(3) = final_grid_points(3,ipoint)
do i = 1, ao_num
do j = i, ao_num
if(dabs(ao_overlap_abs_grid(j,i)).lt.thrsh_cycle_tc)cycle
tmp = 0.d0
do i_1s = 1, List_comb_thr_b2_size(j,i)
coef = List_comb_thr_b2_coef (i_1s,j,i)
beta = List_comb_thr_b2_expo (i_1s,j,i)
int_env = ao_abs_comb_b2_env(i_1s,j,i)
! if(dabs(coef)*dabs(int_env).lt.thrsh_cycle_tc)cycle
B_center(1) = List_comb_thr_b2_cent(1,i_1s,j,i)
B_center(2) = List_comb_thr_b2_cent(2,i_1s,j,i)
B_center(3) = List_comb_thr_b2_cent(3,i_1s,j,i)
! TODO :: cycle on the 1 - erf(mur12)
int_mu = NAI_pol_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r)
int_coulomb = NAI_pol_mult_erf_ao_with1s(i, j, beta, B_center, 1.d+9, r)
tmp += coef * (int_mu - int_coulomb)
enddo
v_ij_erf_rk_cst_mu_env_test(j,i,ipoint) = tmp
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
do ipoint = 1, n_points_final_grid
do i = 2, ao_num
do j = 1, i-1
v_ij_erf_rk_cst_mu_env_test(j,i,ipoint) = v_ij_erf_rk_cst_mu_env_test(i,j,ipoint)
enddo
enddo
enddo
call wall_time(wall1)
print*, ' wall time for v_ij_erf_rk_cst_mu_env_test (min) = ', (wall1 - wall0) / 60.d0
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, x_v_ij_erf_rk_cst_mu_env_test, (ao_num, ao_num, n_points_final_grid, 3)]
BEGIN_DOC
! int dr x phi_i(r) phi_j(r) 1s_env(r) (erf(mu(R) |r - R|) - 1)/|r - R|
END_DOC
implicit none
integer :: i, j, ipoint, i_1s
double precision :: coef, beta, B_center(3), r(3), ints(3), ints_coulomb(3)
double precision :: tmp_x, tmp_y, tmp_z
double precision :: wall0, wall1
double precision :: sigma_ij,dist_ij_ipoint,dsqpi_3_2,int_env,factor_ij_1s,beta_ij,center_ij_1s
print*, ' providing x_v_ij_erf_rk_cst_mu_env_test ...'
dsqpi_3_2 = (dacos(-1.d0))**(1.5d0)
provide expo_erfc_mu_gauss ao_prod_sigma ao_prod_center
call wall_time(wall0)
x_v_ij_erf_rk_cst_mu_env_test = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, r, coef, beta, B_center, ints, ints_coulomb, &
!$OMP int_env, tmp_x, tmp_y, tmp_z,factor_ij_1s,beta_ij,center_ij_1s) &
!$OMP SHARED (n_points_final_grid, ao_num, List_comb_thr_b2_size, final_grid_points,&
!$OMP List_comb_thr_b2_coef, List_comb_thr_b2_expo, List_comb_thr_b2_cent, &
!$OMP x_v_ij_erf_rk_cst_mu_env_test, mu_erf,ao_abs_comb_b2_env, &
!$OMP ao_overlap_abs_grid,ao_prod_center,ao_prod_sigma,thrsh_cycle_tc)
! !$OMP ao_overlap_abs_grid,ao_prod_center,ao_prod_sigma,dsqpi_3_2,expo_erfc_mu_gauss)
!$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
if(dabs(ao_overlap_abs_grid(j,i)).lt.thrsh_cycle_tc)cycle
tmp_x = 0.d0
tmp_y = 0.d0
tmp_z = 0.d0
do i_1s = 1, List_comb_thr_b2_size(j,i)
coef = List_comb_thr_b2_coef (i_1s,j,i)
beta = List_comb_thr_b2_expo (i_1s,j,i)
int_env = ao_abs_comb_b2_env(i_1s,j,i)
! if(dabs(coef)*dabs(int_env).lt.thrsh_cycle_tc)cycle
B_center(1) = List_comb_thr_b2_cent(1,i_1s,j,i)
B_center(2) = List_comb_thr_b2_cent(2,i_1s,j,i)
B_center(3) = List_comb_thr_b2_cent(3,i_1s,j,i)
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_test(j,i,ipoint,1) = tmp_x
x_v_ij_erf_rk_cst_mu_env_test(j,i,ipoint,2) = tmp_y
x_v_ij_erf_rk_cst_mu_env_test(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_test(j,i,ipoint,1) = x_v_ij_erf_rk_cst_mu_env_test(i,j,ipoint,1)
x_v_ij_erf_rk_cst_mu_env_test(j,i,ipoint,2) = x_v_ij_erf_rk_cst_mu_env_test(i,j,ipoint,2)
x_v_ij_erf_rk_cst_mu_env_test(j,i,ipoint,3) = x_v_ij_erf_rk_cst_mu_env_test(i,j,ipoint,3)
enddo
enddo
enddo
call wall_time(wall1)
print*, ' wall time for x_v_ij_erf_rk_cst_mu_env_test (min) = ', (wall1 - wall0) / 60.d0
END_PROVIDER
! ---
! TODO analytically
BEGIN_PROVIDER [double precision, v_ij_u_cst_mu_env_test, (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 :: beta_ij_u, factor_ij_1s_u, center_ij_1s_u(3), coeftot
double precision :: sigma_ij, dist_ij_ipoint, dsqpi_3_2, int_env
double precision, external :: overlap_gauss_r12_ao
double precision, external :: overlap_gauss_r12_ao_with1s
print*, ' providing v_ij_u_cst_mu_env_test ...'
dsqpi_3_2 = (dacos(-1.d0))**(1.5d0)
call wall_time(wall0)
v_ij_u_cst_mu_env_test = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, &
!$OMP beta_ij_u, factor_ij_1s_u, center_ij_1s_u, &
!$OMP coef_fit, expo_fit, int_fit, tmp,coeftot,int_env) &
!$OMP SHARED (n_points_final_grid, ao_num, &
!$OMP final_grid_points, ng_fit_jast, &
!$OMP expo_gauss_j_mu_x, coef_gauss_j_mu_x, &
!$OMP List_comb_thr_b2_coef, List_comb_thr_b2_expo,List_comb_thr_b2_size, &
!$OMP List_comb_thr_b2_cent, v_ij_u_cst_mu_env_test,ao_abs_comb_b2_env, &
!$OMP ao_overlap_abs_grid,ao_prod_center,ao_prod_sigma,dsqpi_3_2,thrsh_cycle_tc)
!$OMP DO
do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint)
r(2) = final_grid_points(2,ipoint)
r(3) = final_grid_points(3,ipoint)
do i = 1, ao_num
do j = i, ao_num
if(dabs(ao_overlap_abs_grid(j,i)).lt.thrsh_cycle_tc)cycle
tmp = 0.d0
! --- --- ---
! i_1s = 1
! --- --- ---
int_env = ao_abs_comb_b2_env(1,j,i)
! if(dabs(int_env).lt.thrsh_cycle_tc) cycle
do i_fit = 1, ng_fit_jast
expo_fit = expo_gauss_j_mu_x(i_fit)
coef_fit = coef_gauss_j_mu_x(i_fit)
! if(ao_overlap_abs_grid(j,i).lt.thrsh_cycle_tc) cycle
int_fit = overlap_gauss_r12_ao(r, expo_fit, i, j)
tmp += coef_fit * int_fit
enddo
! --- --- ---
! i_1s > 1
! --- --- ---
do i_1s = 2, List_comb_thr_b2_size(j,i)
coef = List_comb_thr_b2_coef (i_1s,j,i)
beta = List_comb_thr_b2_expo (i_1s,j,i)
int_env = ao_abs_comb_b2_env(i_1s,j,i)
! if(dabs(coef)*dabs(int_env).lt.thrsh_cycle_tc)cycle
B_center(1) = List_comb_thr_b2_cent(1,i_1s,j,i)
B_center(2) = List_comb_thr_b2_cent(2,i_1s,j,i)
B_center(3) = List_comb_thr_b2_cent(3,i_1s,j,i)
do i_fit = 1, ng_fit_jast
expo_fit = expo_gauss_j_mu_x(i_fit)
coef_fit = coef_gauss_j_mu_x(i_fit)
coeftot = coef * coef_fit
! if(dabs(coeftot).lt.thrsh_cycle_tc)cycle
call gaussian_product(beta,B_center,expo_fit,r,factor_ij_1s_u,beta_ij_u,center_ij_1s_u)
! if(factor_ij_1s_u*ao_overlap_abs_grid(j,i).lt.thrsh_cycle_tc)cycle
int_fit = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
tmp += coef * coef_fit * int_fit
enddo
enddo
v_ij_u_cst_mu_env_test(j,i,ipoint) = tmp
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
do ipoint = 1, n_points_final_grid
do i = 2, ao_num
do j = 1, i-1
v_ij_u_cst_mu_env_test(j,i,ipoint) = v_ij_u_cst_mu_env_test(i,j,ipoint)
enddo
enddo
enddo
call wall_time(wall1)
print*, ' wall time for v_ij_u_cst_mu_env_test (min) = ', (wall1 - wall0) / 60.d0
END_PROVIDER
! ---
BEGIN_PROVIDER [double precision, v_ij_u_cst_mu_env_ng_1_test, (ao_num, ao_num, n_points_final_grid)]
BEGIN_DOC
!
! int dr2 phi_i(r2) phi_j(r2) 1s_env(r2) u(mu, r12) with u(mu,r12) \approx 1/2 mu e^{-2.5 * mu (r12)^2}
!
END_DOC
implicit none
integer :: i, j, ipoint, i_1s
double precision :: r(3), int_fit, expo_fit, coef_fit
double precision :: coef, beta, B_center(3)
double precision :: tmp
double precision :: wall0, wall1
double precision :: beta_ij_u, factor_ij_1s_u, center_ij_1s_u(3), coeftot
double precision :: sigma_ij, dist_ij_ipoint, dsqpi_3_2, int_env
double precision, external :: overlap_gauss_r12_ao
double precision, external :: overlap_gauss_r12_ao_with1s
dsqpi_3_2 = (dacos(-1.d0))**(1.5d0)
call wall_time(wall0)
v_ij_u_cst_mu_env_ng_1_test = 0.d0
!$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, r, coef, beta, B_center, &
!$OMP beta_ij_u, factor_ij_1s_u, center_ij_1s_u, &
!$OMP coef_fit, expo_fit, int_fit, tmp,coeftot,int_env) &
!$OMP SHARED (n_points_final_grid, ao_num, &
!$OMP final_grid_points, expo_good_j_mu_1gauss,coef_good_j_mu_1gauss, &
!$OMP expo_gauss_j_mu_x, coef_gauss_j_mu_x, &
!$OMP List_comb_thr_b2_coef, List_comb_thr_b2_expo,List_comb_thr_b2_size, &
!$OMP List_comb_thr_b2_cent, v_ij_u_cst_mu_env_ng_1_test,ao_abs_comb_b2_env, &
!$OMP ao_overlap_abs_grid,ao_prod_center,ao_prod_sigma,dsqpi_3_2,thrsh_cycle_tc)
!$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
if(dabs(ao_overlap_abs_grid(j,i)).lt.thrsh_cycle_tc)cycle
tmp = 0.d0
! --- --- ---
! i_1s = 1
! --- --- ---
int_env = ao_abs_comb_b2_env(1,j,i)
! if(dabs(int_env).lt.thrsh_cycle_tc) cycle
expo_fit = expo_good_j_mu_1gauss
int_fit = overlap_gauss_r12_ao(r, expo_fit, i, j)
tmp += int_fit
! --- --- ---
! i_1s > 1
! --- --- ---
do i_1s = 2, List_comb_thr_b2_size(j,i)
coef = List_comb_thr_b2_coef (i_1s,j,i)
beta = List_comb_thr_b2_expo (i_1s,j,i)
int_env = ao_abs_comb_b2_env(i_1s,j,i)
! if(dabs(coef)*dabs(int_env).lt.thrsh_cycle_tc)cycle
B_center(1) = List_comb_thr_b2_cent(1,i_1s,j,i)
B_center(2) = List_comb_thr_b2_cent(2,i_1s,j,i)
B_center(3) = List_comb_thr_b2_cent(3,i_1s,j,i)
! do i_fit = 1, ng_fit_jast
expo_fit = expo_good_j_mu_1gauss
coef_fit = 1.d0
coeftot = coef * coef_fit
if(dabs(coeftot).lt.thrsh_cycle_tc)cycle
call gaussian_product(beta,B_center,expo_fit,r,factor_ij_1s_u,beta_ij_u,center_ij_1s_u)
if(factor_ij_1s_u*ao_overlap_abs_grid(j,i).lt.thrsh_cycle_tc)cycle
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_ng_1_test(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_ng_1_test(j,i,ipoint) = v_ij_u_cst_mu_env_ng_1_test(i,j,ipoint)
enddo
enddo
enddo
call wall_time(wall1)
print*, ' wall time for v_ij_u_cst_mu_env_ng_1_test (min) = ', (wall1 - wall0) / 60.d0
END_PROVIDER
! ---