! --- BEGIN_PROVIDER [ double precision, ao_coef_norm_ord_transp_cosgtos, (ao_prim_num_max, ao_num) ] implicit none integer :: i, j do j = 1, ao_num do i = 1, ao_prim_num_max ao_coef_norm_ord_transp_cosgtos(i,j) = ao_coef_norm_ord_cosgtos(j,i) enddo enddo END_PROVIDER ! --- BEGIN_PROVIDER [ complex*16, ao_expo_ord_transp_cosgtos, (ao_prim_num_max, ao_num) ] implicit none integer :: i, j do j = 1, ao_num do i = 1, ao_prim_num_max ao_expo_ord_transp_cosgtos(i,j) = ao_expo_ord_cosgtos(j,i) enddo enddo END_PROVIDER ! --- BEGIN_PROVIDER [ double precision, ao_coef_norm_cosgtos, (ao_num, ao_prim_num_max) ] implicit none integer :: i, j, powA(3), nz double precision :: norm complex*16 :: overlap_x, overlap_y, overlap_z, C_A(3) complex*16 :: integ1, integ2, expo nz = 100 C_A(1) = (0.d0, 0.d0) C_A(2) = (0.d0, 0.d0) C_A(3) = (0.d0, 0.d0) ao_coef_norm_cosgtos = 0.d0 do i = 1, ao_num powA(1) = ao_power(i,1) powA(2) = ao_power(i,2) powA(3) = ao_power(i,3) ! Normalization of the primitives if(primitives_normalized) then do j = 1, ao_prim_num(i) expo = ao_expo(i,j) + (0.d0, 1.d0) * ao_expoim_cosgtos(i,j) call overlap_cgaussian_xyz(C_A, C_A, expo, expo, powA, powA, overlap_x, overlap_y, overlap_z, integ1, nz) call overlap_cgaussian_xyz(C_A, C_A, conjg(expo), expo, powA, powA, overlap_x, overlap_y, overlap_z, integ2, nz) norm = 2.d0 * real( integ1 + integ2 ) ao_coef_norm_cosgtos(i,j) = ao_coef(i,j) / dsqrt(norm) enddo else do j = 1, ao_prim_num(i) ao_coef_norm_cosgtos(i,j) = ao_coef(i,j) enddo endif enddo END_PROVIDER ! --- BEGIN_PROVIDER [ double precision, ao_coef_norm_ord_cosgtos, (ao_num, ao_prim_num_max) ] &BEGIN_PROVIDER [ complex*16 , ao_expo_ord_cosgtos, (ao_num, ao_prim_num_max) ] implicit none integer :: i, j integer :: iorder(ao_prim_num_max) double precision :: d(ao_prim_num_max,3) d = 0.d0 do i = 1, ao_num do j = 1, ao_prim_num(i) iorder(j) = j d(j,1) = ao_expo(i,j) d(j,2) = ao_coef_norm_cosgtos(i,j) d(j,3) = ao_expoim_cosgtos(i,j) enddo call dsort (d(1,1), iorder, ao_prim_num(i)) call dset_order(d(1,2), iorder, ao_prim_num(i)) call dset_order(d(1,3), iorder, ao_prim_num(i)) do j = 1, ao_prim_num(i) ao_expo_ord_cosgtos (i,j) = d(j,1) + (0.d0, 1.d0) * d(j,3) ao_coef_norm_ord_cosgtos(i,j) = d(j,2) enddo enddo END_PROVIDER ! --- BEGIN_PROVIDER [ double precision, ao_overlap_cosgtos, (ao_num, ao_num) ] &BEGIN_PROVIDER [ double precision, ao_overlap_cosgtos_x, (ao_num, ao_num) ] &BEGIN_PROVIDER [ double precision, ao_overlap_cosgtos_y, (ao_num, ao_num) ] &BEGIN_PROVIDER [ double precision, ao_overlap_cosgtos_z, (ao_num, ao_num) ] implicit none integer :: i, j, n, l, dim1, power_A(3), power_B(3) double precision :: c, overlap, overlap_x, overlap_y, overlap_z complex*16 :: alpha, beta, A_center(3), B_center(3) complex*16 :: overlap1, overlap_x1, overlap_y1, overlap_z1 complex*16 :: overlap2, overlap_x2, overlap_y2, overlap_z2 ao_overlap_cosgtos = 0.d0 ao_overlap_cosgtos_x = 0.d0 ao_overlap_cosgtos_y = 0.d0 ao_overlap_cosgtos_z = 0.d0 dim1 = 100 !$OMP PARALLEL DO SCHEDULE(GUIDED) & !$OMP DEFAULT(NONE) & !$OMP PRIVATE( A_center, B_center, power_A, power_B, alpha, beta, i, j, n, l, c & !$OMP , overlap_x , overlap_y , overlap_z , overlap & !$OMP , overlap_x1, overlap_y1, overlap_z1, overlap1 & !$OMP , overlap_x2, overlap_y2, overlap_z2, overlap2 ) & !$OMP SHARED( nucl_coord, ao_power, ao_prim_num, ao_num, ao_nucl, dim1 & !$OMP , ao_overlap_cosgtos_x, ao_overlap_cosgtos_y, ao_overlap_cosgtos_z, ao_overlap_cosgtos & !$OMP , ao_coef_norm_ord_transp_cosgtos, ao_expo_ord_transp_cosgtos ) do j = 1, ao_num A_center(1) = nucl_coord(ao_nucl(j),1) * (1.d0, 0.d0) A_center(2) = nucl_coord(ao_nucl(j),2) * (1.d0, 0.d0) A_center(3) = nucl_coord(ao_nucl(j),3) * (1.d0, 0.d0) power_A(1) = ao_power(j,1) power_A(2) = ao_power(j,2) power_A(3) = ao_power(j,3) do i = 1, ao_num B_center(1) = nucl_coord(ao_nucl(i),1) * (1.d0, 0.d0) B_center(2) = nucl_coord(ao_nucl(i),2) * (1.d0, 0.d0) B_center(3) = nucl_coord(ao_nucl(i),3) * (1.d0, 0.d0) power_B(1) = ao_power(i,1) power_B(2) = ao_power(i,2) power_B(3) = ao_power(i,3) do n = 1, ao_prim_num(j) alpha = ao_expo_ord_transp_cosgtos(n,j) do l = 1, ao_prim_num(i) c = ao_coef_norm_ord_transp_cosgtos(n,j) * ao_coef_norm_ord_transp_cosgtos(l,i) beta = ao_expo_ord_transp_cosgtos(l,i) call overlap_cgaussian_xyz( A_center, B_center, alpha, beta, power_A, power_B & , overlap_x1, overlap_y1, overlap_z1, overlap1, dim1 ) call overlap_cgaussian_xyz( A_center, B_center, conjg(alpha), beta, power_A, power_B & , overlap_x2, overlap_y2, overlap_z2, overlap2, dim1 ) overlap_x = 2.d0 * real( overlap_x1 + overlap_x2 ) overlap_y = 2.d0 * real( overlap_y1 + overlap_y2 ) overlap_z = 2.d0 * real( overlap_z1 + overlap_z2 ) overlap = 2.d0 * real( overlap1 + overlap2 ) ao_overlap_cosgtos(i,j) = ao_overlap_cosgtos(i,j) + c * overlap if( isnan(ao_overlap_cosgtos(i,j)) ) then print*,'i, j', i, j print*,'l, n', l, n print*,'c, overlap', c, overlap print*, overlap_x, overlap_y, overlap_z stop endif ao_overlap_cosgtos_x(i,j) = ao_overlap_cosgtos_x(i,j) + c * overlap_x ao_overlap_cosgtos_y(i,j) = ao_overlap_cosgtos_y(i,j) + c * overlap_y ao_overlap_cosgtos_z(i,j) = ao_overlap_cosgtos_z(i,j) + c * overlap_z enddo enddo enddo enddo !$OMP END PARALLEL DO END_PROVIDER ! ---