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jast 4 added

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Abdallah Ammar 2023-05-07 15:07:51 +02:00
parent 402a6e8988
commit f985af0395
7 changed files with 404 additions and 196 deletions
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1
src/ao_many_one_e_ints/NEED
View File

@ -3,3 +3,4 @@ ao_two_e_ints
becke_numerical_grid becke_numerical_grid
mo_one_e_ints mo_one_e_ints
dft_utils_in_r dft_utils_in_r
tc_keywords

62
src/ao_many_one_e_ints/grad2_jmu_modif.irp.f
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@ -25,11 +25,11 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2, (ao_num, ao_num, n_poin
int2_grad1u2_grad2u2 = 0.d0 int2_grad1u2_grad2u2 = 0.d0
!$OMP PARALLEL DEFAULT (NONE) & !$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_fit, r, coef_fit, expo_fit, tmp) & !$OMP PRIVATE (ipoint, i, j, i_fit, r, coef_fit, expo_fit, tmp) &
!$OMP SHARED (n_points_final_grid, ao_num, final_grid_points, ng_fit_jast, & !$OMP SHARED (n_points_final_grid, ao_num, final_grid_points, ng_fit_jast, &
!$OMP expo_gauss_1_erf_x_2, coef_gauss_1_erf_x_2,int2_grad1u2_grad2u2) !$OMP expo_gauss_1_erf_x_2, coef_gauss_1_erf_x_2,int2_grad1u2_grad2u2)
!$OMP DO !$OMP DO
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint) r(1) = final_grid_points(1,ipoint)
r(2) = final_grid_points(2,ipoint) r(2) = final_grid_points(2,ipoint)
@ -51,8 +51,8 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2, (ao_num, ao_num, n_poin
enddo enddo
enddo enddo
enddo enddo
!$OMP END DO !$OMP END DO
!$OMP END PARALLEL !$OMP END PARALLEL
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
do i = 2, ao_num do i = 2, ao_num
@ -94,15 +94,15 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2, (ao_num, ao_num, n
int2_grad1u2_grad2u2_j1b2 = 0.d0 int2_grad1u2_grad2u2_j1b2 = 0.d0
!$OMP PARALLEL DEFAULT (NONE) & !$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, & !$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, &
!$OMP coef_fit, expo_fit, int_fit, tmp) & !$OMP coef_fit, expo_fit, int_fit, tmp) &
!$OMP SHARED (n_points_final_grid, ao_num, List_all_comb_b3_size, & !$OMP SHARED (n_points_final_grid, ao_num, List_all_comb_b3_size, &
!$OMP final_grid_points, ng_fit_jast, & !$OMP final_grid_points, ng_fit_jast, &
!$OMP expo_gauss_1_erf_x_2, coef_gauss_1_erf_x_2, & !$OMP expo_gauss_1_erf_x_2, coef_gauss_1_erf_x_2, &
!$OMP List_all_comb_b3_coef, List_all_comb_b3_expo, & !$OMP List_all_comb_b3_coef, List_all_comb_b3_expo, &
!$OMP List_all_comb_b3_cent, int2_grad1u2_grad2u2_j1b2) !$OMP List_all_comb_b3_cent, int2_grad1u2_grad2u2_j1b2)
!$OMP DO !$OMP DO
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint) r(1) = final_grid_points(1,ipoint)
r(2) = final_grid_points(2,ipoint) r(2) = final_grid_points(2,ipoint)
@ -121,7 +121,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2, (ao_num, ao_num, n
int_fit = overlap_gauss_r12_ao(r, expo_fit, i, j) int_fit = overlap_gauss_r12_ao(r, expo_fit, i, j)
tmp += -0.25d0 * coef_fit * int_fit tmp += -0.25d0 * coef_fit * int_fit
! if(dabs(coef_fit*int_fit) .lt. 1d-12) cycle ! if(dabs(coef_fit*int_fit) .lt. 1d-12) cycle
! --- ! ---
@ -146,8 +146,8 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2, (ao_num, ao_num, n
enddo enddo
enddo enddo
enddo enddo
!$OMP END DO !$OMP END DO
!$OMP END PARALLEL !$OMP END PARALLEL
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
do i = 2, ao_num do i = 2, ao_num
@ -188,15 +188,15 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2, (ao_num, ao_num, n_points_final
int2_u2_j1b2 = 0.d0 int2_u2_j1b2 = 0.d0
!$OMP PARALLEL DEFAULT (NONE) & !$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, & !$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, &
!$OMP coef_fit, expo_fit, int_fit, tmp) & !$OMP coef_fit, expo_fit, int_fit, tmp) &
!$OMP SHARED (n_points_final_grid, ao_num, List_all_comb_b3_size, & !$OMP SHARED (n_points_final_grid, ao_num, List_all_comb_b3_size, &
!$OMP final_grid_points, ng_fit_jast, & !$OMP final_grid_points, ng_fit_jast, &
!$OMP expo_gauss_j_mu_x_2, coef_gauss_j_mu_x_2, & !$OMP expo_gauss_j_mu_x_2, coef_gauss_j_mu_x_2, &
!$OMP List_all_comb_b3_coef, List_all_comb_b3_expo, & !$OMP List_all_comb_b3_coef, List_all_comb_b3_expo, &
!$OMP List_all_comb_b3_cent, int2_u2_j1b2) !$OMP List_all_comb_b3_cent, int2_u2_j1b2)
!$OMP DO !$OMP DO
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint) r(1) = final_grid_points(1,ipoint)
r(2) = final_grid_points(2,ipoint) r(2) = final_grid_points(2,ipoint)
@ -215,7 +215,7 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2, (ao_num, ao_num, n_points_final
int_fit = overlap_gauss_r12_ao(r, expo_fit, i, j) int_fit = overlap_gauss_r12_ao(r, expo_fit, i, j)
tmp += coef_fit * int_fit tmp += coef_fit * int_fit
! if(dabs(coef_fit*int_fit) .lt. 1d-12) cycle ! if(dabs(coef_fit*int_fit) .lt. 1d-12) cycle
! --- ! ---
@ -240,8 +240,8 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2, (ao_num, ao_num, n_points_final
enddo enddo
enddo enddo
enddo enddo
!$OMP END DO !$OMP END DO
!$OMP END PARALLEL !$OMP END PARALLEL
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
do i = 2, ao_num do i = 2, ao_num

62
src/ao_many_one_e_ints/grad_lapl_jmu_modif.irp.f
View File

@ -24,12 +24,12 @@ BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu_j1b, (ao_num, ao_num, n_po
v_ij_erf_rk_cst_mu_j1b = 0.d0 v_ij_erf_rk_cst_mu_j1b = 0.d0
!$OMP PARALLEL DEFAULT (NONE) & !$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, r, coef, beta, B_center, int_mu, int_coulomb, tmp) & !$OMP PRIVATE (ipoint, i, j, i_1s, r, coef, beta, B_center, int_mu, int_coulomb, tmp) &
!$OMP SHARED (n_points_final_grid, ao_num, List_all_comb_b2_size, final_grid_points, & !$OMP SHARED (n_points_final_grid, ao_num, List_all_comb_b2_size, final_grid_points, &
!$OMP List_all_comb_b2_coef, List_all_comb_b2_expo, List_all_comb_b2_cent, & !$OMP List_all_comb_b2_coef, List_all_comb_b2_expo, List_all_comb_b2_cent, &
!$OMP v_ij_erf_rk_cst_mu_j1b, mu_erf) !$OMP v_ij_erf_rk_cst_mu_j1b, mu_erf)
!$OMP DO !$OMP DO
!do ipoint = 1, 10 !do ipoint = 1, 10
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint) r(1) = final_grid_points(1,ipoint)
@ -51,7 +51,7 @@ BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu_j1b, (ao_num, ao_num, n_po
int_mu = NAI_pol_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r) 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) int_coulomb = NAI_pol_mult_erf_ao_with1s(i, j, beta, B_center, 1.d+9, r)
! if(dabs(coef)*dabs(int_mu - int_coulomb) .lt. 1d-12) cycle ! if(dabs(coef)*dabs(int_mu - int_coulomb) .lt. 1d-12) cycle
tmp += coef * (int_mu - int_coulomb) tmp += coef * (int_mu - int_coulomb)
@ -77,8 +77,8 @@ BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu_j1b, (ao_num, ao_num, n_po
enddo enddo
enddo enddo
enddo enddo
!$OMP END DO !$OMP END DO
!$OMP END PARALLEL !$OMP END PARALLEL
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
do i = 2, ao_num do i = 2, ao_num
@ -112,13 +112,13 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_j1b, (ao_num, ao_num, n_
x_v_ij_erf_rk_cst_mu_j1b = 0.d0 x_v_ij_erf_rk_cst_mu_j1b = 0.d0
!$OMP PARALLEL DEFAULT (NONE) & !$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, r, coef, beta, B_center, ints, ints_coulomb, & !$OMP PRIVATE (ipoint, i, j, i_1s, r, coef, beta, B_center, ints, ints_coulomb, &
!$OMP tmp_x, tmp_y, tmp_z) & !$OMP tmp_x, tmp_y, tmp_z) &
!$OMP SHARED (n_points_final_grid, ao_num, List_all_comb_b2_size, final_grid_points,& !$OMP SHARED (n_points_final_grid, ao_num, List_all_comb_b2_size, final_grid_points,&
!$OMP List_all_comb_b2_coef, List_all_comb_b2_expo, List_all_comb_b2_cent, & !$OMP List_all_comb_b2_coef, List_all_comb_b2_expo, List_all_comb_b2_cent, &
!$OMP x_v_ij_erf_rk_cst_mu_j1b, mu_erf) !$OMP x_v_ij_erf_rk_cst_mu_j1b, mu_erf)
!$OMP DO !$OMP DO
!do ipoint = 1, 10 !do ipoint = 1, 10
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint) r(1) = final_grid_points(1,ipoint)
@ -143,7 +143,7 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_j1b, (ao_num, ao_num, n_
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, mu_erf, r, ints )
call NAI_pol_x_mult_erf_ao_with1s(i, j, beta, B_center, 1.d+9, r, ints_coulomb) 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 ! 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_x += coef * (ints(1) - ints_coulomb(1))
tmp_y += coef * (ints(2) - ints_coulomb(2)) tmp_y += coef * (ints(2) - ints_coulomb(2))
@ -175,8 +175,8 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_j1b, (ao_num, ao_num, n_
enddo enddo
enddo enddo
enddo enddo
!$OMP END DO !$OMP END DO
!$OMP END PARALLEL !$OMP END PARALLEL
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
do i = 2, ao_num do i = 2, ao_num
@ -220,15 +220,15 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b, (ao_num, ao_num, n_points_
v_ij_u_cst_mu_j1b = 0.d0 v_ij_u_cst_mu_j1b = 0.d0
!$OMP PARALLEL DEFAULT (NONE) & !$OMP PARALLEL DEFAULT (NONE) &
!$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, & !$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, &
!$OMP coef_fit, expo_fit, int_fit, tmp) & !$OMP coef_fit, expo_fit, int_fit, tmp) &
!$OMP SHARED (n_points_final_grid, ao_num, List_all_comb_b2_size, & !$OMP SHARED (n_points_final_grid, ao_num, List_all_comb_b2_size, &
!$OMP final_grid_points, ng_fit_jast, & !$OMP final_grid_points, ng_fit_jast, &
!$OMP expo_gauss_j_mu_x, coef_gauss_j_mu_x, & !$OMP expo_gauss_j_mu_x, coef_gauss_j_mu_x, &
!$OMP List_all_comb_b2_coef, List_all_comb_b2_expo, & !$OMP List_all_comb_b2_coef, List_all_comb_b2_expo, &
!$OMP List_all_comb_b2_cent, v_ij_u_cst_mu_j1b) !$OMP List_all_comb_b2_cent, v_ij_u_cst_mu_j1b)
!$OMP DO !$OMP DO
!do ipoint = 1, 10 !do ipoint = 1, 10
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
r(1) = final_grid_points(1,ipoint) r(1) = final_grid_points(1,ipoint)
@ -253,7 +253,7 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b, (ao_num, ao_num, n_points_
B_center(3) = List_all_comb_b2_cent(3,1) B_center(3) = List_all_comb_b2_cent(3,1)
int_fit = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j) int_fit = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
! if(dabs(int_fit*coef) .lt. 1d-12) cycle ! if(dabs(int_fit*coef) .lt. 1d-12) cycle
tmp += coef * coef_fit * int_fit tmp += coef * coef_fit * int_fit
@ -280,8 +280,8 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b, (ao_num, ao_num, n_points_
enddo enddo
enddo enddo
enddo enddo
!$OMP END DO !$OMP END DO
!$OMP END PARALLEL !$OMP END PARALLEL
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
do i = 2, ao_num do i = 2, ao_num

296
src/ao_many_one_e_ints/listj1b.irp.f
View File

@ -1,17 +1,34 @@
! --- ! ---
BEGIN_PROVIDER [ integer, List_all_comb_b2_size] BEGIN_PROVIDER [integer, List_all_comb_b2_size]
implicit none implicit none
List_all_comb_b2_size = 2**nucl_num PROVIDE j1b_type
if(j1b_type .eq. 3) then
List_all_comb_b2_size = 2**nucl_num
elseif(j1b_type .eq. 4) then
List_all_comb_b2_size = nucl_num + 1
else
print *, 'j1b_type = ', j1b_pen, 'is not implemented'
stop
endif
print *, ' nb of linear terms in the envelope is ', List_all_comb_b2_size
END_PROVIDER END_PROVIDER
! --- ! ---
BEGIN_PROVIDER [ integer, List_all_comb_b2, (nucl_num, List_all_comb_b2_size)] BEGIN_PROVIDER [integer, List_all_comb_b2, (nucl_num, List_all_comb_b2_size)]
implicit none implicit none
integer :: i, j integer :: i, j
@ -50,57 +67,79 @@ END_PROVIDER
List_all_comb_b2_expo = 0.d0 List_all_comb_b2_expo = 0.d0
List_all_comb_b2_cent = 0.d0 List_all_comb_b2_cent = 0.d0
do i = 1, List_all_comb_b2_size if(j1b_type .eq. 3) then
tmp_cent_x = 0.d0 do i = 1, List_all_comb_b2_size
tmp_cent_y = 0.d0
tmp_cent_z = 0.d0
do j = 1, nucl_num
tmp_alphaj = dble(List_all_comb_b2(j,i)) * j1b_pen(j)
List_all_comb_b2_expo(i) += tmp_alphaj
tmp_cent_x += tmp_alphaj * nucl_coord(j,1)
tmp_cent_y += tmp_alphaj * nucl_coord(j,2)
tmp_cent_z += tmp_alphaj * nucl_coord(j,3)
enddo
if(List_all_comb_b2_expo(i) .lt. 1d-10) cycle tmp_cent_x = 0.d0
tmp_cent_y = 0.d0
List_all_comb_b2_cent(1,i) = tmp_cent_x / List_all_comb_b2_expo(i) tmp_cent_z = 0.d0
List_all_comb_b2_cent(2,i) = tmp_cent_y / List_all_comb_b2_expo(i) do j = 1, nucl_num
List_all_comb_b2_cent(3,i) = tmp_cent_z / List_all_comb_b2_expo(i) tmp_alphaj = dble(List_all_comb_b2(j,i)) * j1b_pen(j)
enddo List_all_comb_b2_expo(i) += tmp_alphaj
tmp_cent_x += tmp_alphaj * nucl_coord(j,1)
! --- tmp_cent_y += tmp_alphaj * nucl_coord(j,2)
tmp_cent_z += tmp_alphaj * nucl_coord(j,3)
do i = 1, List_all_comb_b2_size
do j = 2, nucl_num, 1
tmp_alphaj = dble(List_all_comb_b2(j,i)) * j1b_pen(j)
do k = 1, j-1, 1
tmp_alphak = dble(List_all_comb_b2(k,i)) * j1b_pen(k)
List_all_comb_b2_coef(i) += tmp_alphaj * tmp_alphak * ( (nucl_coord(j,1) - nucl_coord(k,1)) * (nucl_coord(j,1) - nucl_coord(k,1)) &
+ (nucl_coord(j,2) - nucl_coord(k,2)) * (nucl_coord(j,2) - nucl_coord(k,2)) &
+ (nucl_coord(j,3) - nucl_coord(k,3)) * (nucl_coord(j,3) - nucl_coord(k,3)) )
enddo enddo
if(List_all_comb_b2_expo(i) .lt. 1d-10) cycle
List_all_comb_b2_cent(1,i) = tmp_cent_x / List_all_comb_b2_expo(i)
List_all_comb_b2_cent(2,i) = tmp_cent_y / List_all_comb_b2_expo(i)
List_all_comb_b2_cent(3,i) = tmp_cent_z / List_all_comb_b2_expo(i)
enddo enddo
if(List_all_comb_b2_expo(i) .lt. 1d-10) cycle ! ---
List_all_comb_b2_coef(i) = List_all_comb_b2_coef(i) / List_all_comb_b2_expo(i) do i = 1, List_all_comb_b2_size
enddo
! --- do j = 2, nucl_num, 1
tmp_alphaj = dble(List_all_comb_b2(j,i)) * j1b_pen(j)
do k = 1, j-1, 1
tmp_alphak = dble(List_all_comb_b2(k,i)) * j1b_pen(k)
do i = 1, List_all_comb_b2_size List_all_comb_b2_coef(i) += tmp_alphaj * tmp_alphak * ( (nucl_coord(j,1) - nucl_coord(k,1)) * (nucl_coord(j,1) - nucl_coord(k,1)) &
+ (nucl_coord(j,2) - nucl_coord(k,2)) * (nucl_coord(j,2) - nucl_coord(k,2)) &
+ (nucl_coord(j,3) - nucl_coord(k,3)) * (nucl_coord(j,3) - nucl_coord(k,3)) )
enddo
enddo
phase = 0 if(List_all_comb_b2_expo(i) .lt. 1d-10) cycle
do j = 1, nucl_num
phase += List_all_comb_b2(j,i) List_all_comb_b2_coef(i) = List_all_comb_b2_coef(i) / List_all_comb_b2_expo(i)
enddo enddo
List_all_comb_b2_coef(i) = (-1.d0)**dble(phase) * dexp(-List_all_comb_b2_coef(i)) ! ---
enddo
do i = 1, List_all_comb_b2_size
phase = 0
do j = 1, nucl_num
phase += List_all_comb_b2(j,i)
enddo
List_all_comb_b2_coef(i) = (-1.d0)**dble(phase) * dexp(-List_all_comb_b2_coef(i))
enddo
elseif(j1b_type .eq. 4) then
List_all_comb_b2_coef( 1) = 1.d0
List_all_comb_b2_expo( 1) = 0.d0
List_all_comb_b2_cent(1:3,1) = 0.d0
do i = 1, nucl_num
List_all_comb_b2_coef( i+1) = -1.d0
List_all_comb_b2_expo( i+1) = j1b_pen( i)
List_all_comb_b2_cent(1,i+1) = nucl_coord(i,1)
List_all_comb_b2_cent(2,i+1) = nucl_coord(i,2)
List_all_comb_b2_cent(3,i+1) = nucl_coord(i,3)
enddo
else
print *, 'j1b_type = ', j1b_pen, 'is not implemented'
stop
endif
!print *, ' coeff, expo & cent of list b2' !print *, ' coeff, expo & cent of list b2'
!do i = 1, List_all_comb_b2_size !do i = 1, List_all_comb_b2_size
@ -115,14 +154,31 @@ END_PROVIDER
BEGIN_PROVIDER [ integer, List_all_comb_b3_size] BEGIN_PROVIDER [ integer, List_all_comb_b3_size]
implicit none implicit none
double precision :: tmp
List_all_comb_b3_size = 3**nucl_num if(j1b_type .eq. 3) then
List_all_comb_b3_size = 3**nucl_num
elseif(j1b_type .eq. 4) then
tmp = 0.5d0 * dble(nucl_num) * (dble(nucl_num) + 3.d0)
List_all_comb_b3_size = int(tmp) + 1
else
print *, 'j1b_type = ', j1b_pen, 'is not implemented'
stop
endif
print *, ' nb of linear terms in the square of the envelope is ', List_all_comb_b3_size
END_PROVIDER END_PROVIDER
! --- ! ---
BEGIN_PROVIDER [ integer, List_all_comb_b3, (nucl_num, List_all_comb_b3_size)] BEGIN_PROVIDER [integer, List_all_comb_b3, (nucl_num, List_all_comb_b3_size)]
implicit none implicit none
integer :: i, j, ii, jj integer :: i, j, ii, jj
@ -162,7 +218,11 @@ END_PROVIDER
implicit none implicit none
integer :: i, j, k, phase integer :: i, j, k, phase
integer :: ii
double precision :: tmp_alphaj, tmp_alphak, facto double precision :: tmp_alphaj, tmp_alphak, facto
double precision :: tmp1, tmp2, tmp3, tmp4
double precision :: xi, yi, zi, xj, yj, zj
double precision :: dx, dy, dz, r2
provide j1b_pen provide j1b_pen
@ -170,60 +230,126 @@ END_PROVIDER
List_all_comb_b3_expo = 0.d0 List_all_comb_b3_expo = 0.d0
List_all_comb_b3_cent = 0.d0 List_all_comb_b3_cent = 0.d0
do i = 1, List_all_comb_b3_size if(j1b_type .eq. 3) then
do j = 1, nucl_num do i = 1, List_all_comb_b3_size
tmp_alphaj = dble(List_all_comb_b3(j,i)) * j1b_pen(j)
List_all_comb_b3_expo(i) += tmp_alphaj
List_all_comb_b3_cent(1,i) += tmp_alphaj * nucl_coord(j,1)
List_all_comb_b3_cent(2,i) += tmp_alphaj * nucl_coord(j,2)
List_all_comb_b3_cent(3,i) += tmp_alphaj * nucl_coord(j,3)
do j = 1, nucl_num
tmp_alphaj = dble(List_all_comb_b3(j,i)) * j1b_pen(j)
List_all_comb_b3_expo(i) += tmp_alphaj
List_all_comb_b3_cent(1,i) += tmp_alphaj * nucl_coord(j,1)
List_all_comb_b3_cent(2,i) += tmp_alphaj * nucl_coord(j,2)
List_all_comb_b3_cent(3,i) += tmp_alphaj * nucl_coord(j,3)
enddo
if(List_all_comb_b3_expo(i) .lt. 1d-10) cycle
ASSERT(List_all_comb_b3_expo(i) .gt. 0d0)
List_all_comb_b3_cent(1,i) = List_all_comb_b3_cent(1,i) / List_all_comb_b3_expo(i)
List_all_comb_b3_cent(2,i) = List_all_comb_b3_cent(2,i) / List_all_comb_b3_expo(i)
List_all_comb_b3_cent(3,i) = List_all_comb_b3_cent(3,i) / List_all_comb_b3_expo(i)
enddo enddo
if(List_all_comb_b3_expo(i) .lt. 1d-10) cycle ! ---
ASSERT(List_all_comb_b3_expo(i) .gt. 0d0)
List_all_comb_b3_cent(1,i) = List_all_comb_b3_cent(1,i) / List_all_comb_b3_expo(i) do i = 1, List_all_comb_b3_size
List_all_comb_b3_cent(2,i) = List_all_comb_b3_cent(2,i) / List_all_comb_b3_expo(i)
List_all_comb_b3_cent(3,i) = List_all_comb_b3_cent(3,i) / List_all_comb_b3_expo(i)
enddo
! --- do j = 2, nucl_num, 1
tmp_alphaj = dble(List_all_comb_b3(j,i)) * j1b_pen(j)
do k = 1, j-1, 1
tmp_alphak = dble(List_all_comb_b3(k,i)) * j1b_pen(k)
do i = 1, List_all_comb_b3_size List_all_comb_b3_coef(i) += tmp_alphaj * tmp_alphak * ( (nucl_coord(j,1) - nucl_coord(k,1)) * (nucl_coord(j,1) - nucl_coord(k,1)) &
+ (nucl_coord(j,2) - nucl_coord(k,2)) * (nucl_coord(j,2) - nucl_coord(k,2)) &
+ (nucl_coord(j,3) - nucl_coord(k,3)) * (nucl_coord(j,3) - nucl_coord(k,3)) )
enddo
enddo
do j = 2, nucl_num, 1 if(List_all_comb_b3_expo(i) .lt. 1d-10) cycle
tmp_alphaj = dble(List_all_comb_b3(j,i)) * j1b_pen(j)
do k = 1, j-1, 1
tmp_alphak = dble(List_all_comb_b3(k,i)) * j1b_pen(k)
List_all_comb_b3_coef(i) += tmp_alphaj * tmp_alphak * ( (nucl_coord(j,1) - nucl_coord(k,1)) * (nucl_coord(j,1) - nucl_coord(k,1)) & List_all_comb_b3_coef(i) = List_all_comb_b3_coef(i) / List_all_comb_b3_expo(i)
+ (nucl_coord(j,2) - nucl_coord(k,2)) * (nucl_coord(j,2) - nucl_coord(k,2)) & enddo
+ (nucl_coord(j,3) - nucl_coord(k,3)) * (nucl_coord(j,3) - nucl_coord(k,3)) )
! ---
do i = 1, List_all_comb_b3_size
facto = 1.d0
phase = 0
do j = 1, nucl_num
tmp_alphaj = dble(List_all_comb_b3(j,i))
facto *= 2.d0 / (gamma(tmp_alphaj+1.d0) * gamma(3.d0-tmp_alphaj))
phase += List_all_comb_b3(j,i)
enddo
List_all_comb_b3_coef(i) = (-1.d0)**dble(phase) * facto * dexp(-List_all_comb_b3_coef(i))
enddo
elseif(j1b_type .eq. 4) then
ii = 1
List_all_comb_b3_coef( ii) = 1.d0
List_all_comb_b3_expo( ii) = 0.d0
List_all_comb_b3_cent(1:3,ii) = 0.d0
do i = 1, nucl_num
ii = ii + 1
List_all_comb_b3_coef( ii) = -2.d0
List_all_comb_b3_expo( ii) = j1b_pen( i)
List_all_comb_b3_cent(1,ii) = nucl_coord(i,1)
List_all_comb_b3_cent(2,ii) = nucl_coord(i,2)
List_all_comb_b3_cent(3,ii) = nucl_coord(i,3)
enddo
do i = 1, nucl_num
ii = ii + 1
List_all_comb_b3_coef( ii) = 1.d0
List_all_comb_b3_expo( ii) = 2.d0 * j1b_pen(i)
List_all_comb_b3_cent(1,ii) = nucl_coord(i,1)
List_all_comb_b3_cent(2,ii) = nucl_coord(i,2)
List_all_comb_b3_cent(3,ii) = nucl_coord(i,3)
enddo
do i = 1, nucl_num-1
tmp1 = j1b_pen(i)
xi = nucl_coord(i,1)
yi = nucl_coord(i,2)
zi = nucl_coord(i,3)
do j = i+1, nucl_num
tmp2 = j1b_pen(j)
tmp3 = tmp1 + tmp2
tmp4 = 1.d0 / tmp3
xj = nucl_coord(j,1)
yj = nucl_coord(j,2)
zj = nucl_coord(j,3)
dx = xi - xj
dy = yi - yj
dz = zi - zj
r2 = dx*dx + dy*dy + dz*dz
ii = ii + 1
List_all_comb_b3_coef( ii) = dexp(-tmp1*tmp2*tmp4*r2)
List_all_comb_b3_expo( ii) = tmp3
List_all_comb_b3_cent(1,ii) = tmp4 * (tmp1 * xi + tmp2 * xj)
List_all_comb_b3_cent(2,ii) = tmp4 * (tmp1 * yi + tmp2 * yj)
List_all_comb_b3_cent(3,ii) = tmp4 * (tmp1 * zi + tmp2 * zj)
enddo enddo
enddo enddo
if(List_all_comb_b3_expo(i) .lt. 1d-10) cycle else
List_all_comb_b3_coef(i) = List_all_comb_b3_coef(i) / List_all_comb_b3_expo(i) print *, 'j1b_type = ', j1b_pen, 'is not implemented'
enddo stop
! --- endif
do i = 1, List_all_comb_b3_size
facto = 1.d0
phase = 0
do j = 1, nucl_num
tmp_alphaj = dble(List_all_comb_b3(j,i))
facto *= 2.d0 / (gamma(tmp_alphaj+1.d0) * gamma(3.d0-tmp_alphaj))
phase += List_all_comb_b3(j,i)
enddo
List_all_comb_b3_coef(i) = (-1.d0)**dble(phase) * facto * dexp(-List_all_comb_b3_coef(i))
enddo
!print *, ' coeff, expo & cent of list b3' !print *, ' coeff, expo & cent of list b3'
!do i = 1, List_all_comb_b3_size !do i = 1, List_all_comb_b3_size

2
src/non_h_ints_mu/grad_squared.irp.f
View File

@ -267,7 +267,7 @@ END_PROVIDER
! --- ! ---
BEGIN_PROVIDER [ double precision, u12sq_j1bsq, (ao_num, ao_num, n_points_final_grid) ] BEGIN_PROVIDER [double precision, u12sq_j1bsq, (ao_num, ao_num, n_points_final_grid)]
implicit none implicit none
integer :: ipoint, i, j integer :: ipoint, i, j

163
src/non_h_ints_mu/j12_nucl_utils.irp.f
View File

@ -8,79 +8,160 @@ BEGIN_PROVIDER [ double precision, v_1b, (n_points_final_grid)]
double precision :: x, y, z, dx, dy, dz double precision :: x, y, z, dx, dy, dz
double precision :: a, d, e, fact_r double precision :: a, d, e, fact_r
do ipoint = 1, n_points_final_grid if(j1b_type .eq. 3) then
x = final_grid_points(1,ipoint) ! v(r) = \Pi_{a} [1 - \exp(-\alpha_a (r - r_a)^2)]
y = final_grid_points(2,ipoint)
z = final_grid_points(3,ipoint)
fact_r = 1.d0 do ipoint = 1, n_points_final_grid
do j = 1, nucl_num
a = j1b_pen(j)
dx = x - nucl_coord(j,1)
dy = y - nucl_coord(j,2)
dz = z - nucl_coord(j,3)
d = dx*dx + dy*dy + dz*dz
e = 1.d0 - dexp(-a*d)
fact_r = fact_r * e x = final_grid_points(1,ipoint)
y = final_grid_points(2,ipoint)
z = final_grid_points(3,ipoint)
fact_r = 1.d0
do j = 1, nucl_num
a = j1b_pen(j)
dx = x - nucl_coord(j,1)
dy = y - nucl_coord(j,2)
dz = z - nucl_coord(j,3)
d = dx*dx + dy*dy + dz*dz
e = 1.d0 - dexp(-a*d)
fact_r = fact_r * e
enddo
v_1b(ipoint) = fact_r
enddo enddo
v_1b(ipoint) = fact_r elseif(j1b_type .eq. 4) then
enddo
! v(r) = 1 - \sum_{a} \exp(-\alpha_a (r - r_a)^2)
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)
fact_r = 1.d0
do j = 1, nucl_num
a = j1b_pen(j)
dx = x - nucl_coord(j,1)
dy = y - nucl_coord(j,2)
dz = z - nucl_coord(j,3)
d = dx*dx + dy*dy + dz*dz
fact_r = fact_r - dexp(-a*d)
enddo
v_1b(ipoint) = fact_r
enddo
else
print*, 'j1b_type = ', j1b_pen, 'is not implemented'
stop
endif
END_PROVIDER END_PROVIDER
! --- ! ---
BEGIN_PROVIDER [ double precision, v_1b_grad, (3, n_points_final_grid)] BEGIN_PROVIDER [double precision, v_1b_grad, (3, n_points_final_grid)]
implicit none implicit none
integer :: ipoint, i, j, phase integer :: ipoint, i, j, phase
double precision :: x, y, z, dx, dy, dz double precision :: x, y, z, dx, dy, dz, r2
double precision :: a, d, e double precision :: a, d, e
double precision :: fact_x, fact_y, fact_z double precision :: fact_x, fact_y, fact_z
double precision :: ax_der, ay_der, az_der, a_expo double precision :: ax_der, ay_der, az_der, a_expo
do ipoint = 1, n_points_final_grid PROVIDE j1b_type
x = final_grid_points(1,ipoint) if(j1b_type .eq. 3) then
y = final_grid_points(2,ipoint)
z = final_grid_points(3,ipoint)
fact_x = 0.d0 ! v(r) = \Pi_{a} [1 - \exp(-\alpha_a (r - r_a)^2)]
fact_y = 0.d0
fact_z = 0.d0 do ipoint = 1, n_points_final_grid
do i = 1, List_all_comb_b2_size
x = final_grid_points(1,ipoint)
y = final_grid_points(2,ipoint)
z = final_grid_points(3,ipoint)
fact_x = 0.d0
fact_y = 0.d0
fact_z = 0.d0
do i = 1, List_all_comb_b2_size
phase = 0
a_expo = 0.d0
ax_der = 0.d0
ay_der = 0.d0
az_der = 0.d0
do j = 1, nucl_num
a = dble(List_all_comb_b2(j,i)) * j1b_pen(j)
dx = x - nucl_coord(j,1)
dy = y - nucl_coord(j,2)
dz = z - nucl_coord(j,3)
phase += List_all_comb_b2(j,i)
a_expo += a * (dx*dx + dy*dy + dz*dz)
ax_der += a * dx
ay_der += a * dy
az_der += a * dz
enddo
e = -2.d0 * (-1.d0)**dble(phase) * dexp(-a_expo)
fact_x += e * ax_der
fact_y += e * ay_der
fact_z += e * az_der
enddo
v_1b_grad(1,ipoint) = fact_x
v_1b_grad(2,ipoint) = fact_y
v_1b_grad(3,ipoint) = fact_z
enddo
elseif(j1b_type .eq. 4) then
! v(r) = 1 - \sum_{a} \exp(-\alpha_a (r - r_a)^2)
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)
phase = 0
a_expo = 0.d0
ax_der = 0.d0 ax_der = 0.d0
ay_der = 0.d0 ay_der = 0.d0
az_der = 0.d0 az_der = 0.d0
do j = 1, nucl_num do j = 1, nucl_num
a = dble(List_all_comb_b2(j,i)) * j1b_pen(j)
dx = x - nucl_coord(j,1) dx = x - nucl_coord(j,1)
dy = y - nucl_coord(j,2) dy = y - nucl_coord(j,2)
dz = z - nucl_coord(j,3) dz = z - nucl_coord(j,3)
r2 = dx*dx + dy*dy + dz*dz
phase += List_all_comb_b2(j,i) a = j1b_pen(j)
a_expo += a * (dx*dx + dy*dy + dz*dz) e = a * dexp(-a * r2)
ax_der += a * dx
ay_der += a * dy ax_der += e * dx
az_der += a * dz ay_der += e * dy
az_der += e * dz
enddo enddo
e = -2.d0 * (-1.d0)**dble(phase) * dexp(-a_expo)
fact_x += e * ax_der v_1b_grad(1,ipoint) = 2.d0 * ax_der
fact_y += e * ay_der v_1b_grad(2,ipoint) = 2.d0 * ay_der
fact_z += e * az_der v_1b_grad(3,ipoint) = 2.d0 * az_der
enddo enddo
v_1b_grad(1,ipoint) = fact_x else
v_1b_grad(2,ipoint) = fact_y
v_1b_grad(3,ipoint) = fact_z print*, 'j1b_type = ', j1b_pen, 'is not implemented'
enddo stop
endif
END_PROVIDER END_PROVIDER

4
src/non_h_ints_mu/tc_integ.irp.f
View File

@ -68,7 +68,7 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
!$OMP END DO !$OMP END DO
!$OMP END PARALLEL !$OMP END PARALLEL
elseif(j1b_type .eq. 3) then elseif((j1b_type .eq. 3) .or. (j1b_type .eq. 4)) then
PROVIDE v_1b_grad v_ij_erf_rk_cst_mu_j1b v_ij_u_cst_mu_j1b x_v_ij_erf_rk_cst_mu_j1b PROVIDE v_1b_grad v_ij_erf_rk_cst_mu_j1b v_ij_u_cst_mu_j1b x_v_ij_erf_rk_cst_mu_j1b
@ -219,7 +219,7 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
!$OMP END DO !$OMP END DO
!$OMP END PARALLEL !$OMP END PARALLEL
elseif(j1b_type .eq. 3) then elseif((j1b_type .eq. 3) .or. (j1b_type .eq. 4)) then
PROVIDE u12sq_j1bsq u12_grad1_u12_j1b_grad1_j1b grad12_j12 PROVIDE u12sq_j1bsq u12_grad1_u12_j1b_grad1_j1b grad12_j12