! --- BEGIN_PROVIDER [ double precision, ao_deriv2_cosgtos_x, (ao_num, ao_num) ] &BEGIN_PROVIDER [ double precision, ao_deriv2_cosgtos_y, (ao_num, ao_num) ] &BEGIN_PROVIDER [ double precision, ao_deriv2_cosgtos_z, (ao_num, ao_num) ] implicit none integer :: i, j, n, l, dim1, power_A(3), power_B(3) double precision :: c, deriv_tmp complex*16 :: alpha, beta, A_center(3), B_center(3) complex*16 :: overlap_x, overlap_y, overlap_z, overlap complex*16 :: overlap_x0_1, overlap_y0_1, overlap_z0_1 complex*16 :: overlap_x0_2, overlap_y0_2, overlap_z0_2 complex*16 :: overlap_m2_1, overlap_p2_1 complex*16 :: overlap_m2_2, overlap_p2_2 complex*16 :: deriv_tmp_1, deriv_tmp_2 dim1 = 100 ! -- Dummy call to provide everything A_center(:) = (0.0d0, 0.d0) B_center(:) = (1.0d0, 0.d0) alpha = (1.0d0, 0.d0) beta = (0.1d0, 0.d0) power_A = 1 power_B = 0 call overlap_cgaussian_xyz( A_center, B_center, alpha, beta, power_A, power_B & , overlap_x0_1, overlap_y0_1, overlap_z0_1, overlap, dim1 ) ! --- !$OMP PARALLEL DO SCHEDULE(GUIDED) & !$OMP DEFAULT(NONE) & !$OMP PRIVATE( A_center, B_center, power_A, power_B, alpha, beta, i, j, l, n, c & !$OMP , deriv_tmp, deriv_tmp_1, deriv_tmp_2 & !$OMP , overlap_x, overlap_y, overlap_z, overlap & !$OMP , overlap_m2_1, overlap_p2_1, overlap_m2_2, overlap_p2_2 & !$OMP , overlap_x0_1, overlap_y0_1, overlap_z0_1, overlap_x0_2, overlap_y0_2, overlap_z0_2 ) & !$OMP SHARED( nucl_coord, ao_power, ao_prim_num, ao_num, ao_nucl, dim1 & !$OMP , ao_coef_norm_ord_transp_cosgtos, ao_expo_ord_transp_cosgtos & !$OMP , ao_deriv2_cosgtos_x, ao_deriv2_cosgtos_y, ao_deriv2_cosgtos_z ) 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) ao_deriv2_cosgtos_x(i,j) = 0.d0 ao_deriv2_cosgtos_y(i,j) = 0.d0 ao_deriv2_cosgtos_z(i,j) = 0.d0 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_x0_1, overlap_y0_1, overlap_z0_1, overlap, dim1 ) call overlap_cgaussian_xyz( A_center, B_center, alpha, conjg(beta), power_A, power_B & , overlap_x0_2, overlap_y0_2, overlap_z0_2, overlap, dim1 ) ! --- power_A(1) = power_A(1) - 2 if(power_A(1) > -1) then call overlap_cgaussian_xyz( A_center, B_center, alpha, beta, power_A, power_B & , overlap_m2_1, overlap_y, overlap_z, overlap, dim1 ) call overlap_cgaussian_xyz( A_center, B_center, alpha, conjg(beta), power_A, power_B & , overlap_m2_2, overlap_y, overlap_z, overlap, dim1 ) else overlap_m2_1 = (0.d0, 0.d0) overlap_m2_2 = (0.d0, 0.d0) endif power_A(1) = power_A(1) + 4 call overlap_cgaussian_xyz( A_center, B_center, alpha, beta, power_A, power_B & , overlap_p2_1, overlap_y, overlap_z, overlap, dim1 ) call overlap_cgaussian_xyz( A_center, B_center, alpha, conjg(beta), power_A, power_B & , overlap_p2_2, overlap_y, overlap_z, overlap, dim1 ) power_A(1) = power_A(1) - 2 deriv_tmp_1 = ( -2.d0 * alpha * (2.d0 * power_A(1) + 1.d0) * overlap_x0_1 & + power_A(1) * (power_A(1) - 1.d0) * overlap_m2_1 & + 4.d0 * alpha * alpha * overlap_p2_1 ) * overlap_y0_1 * overlap_z0_1 deriv_tmp_2 = ( -2.d0 * alpha * (2.d0 * power_A(1) + 1.d0) * overlap_x0_2 & + power_A(1) * (power_A(1) - 1.d0) * overlap_m2_2 & + 4.d0 * alpha * alpha * overlap_p2_2 ) * overlap_y0_2 * overlap_z0_2 deriv_tmp = 2.d0 * real(deriv_tmp_1 + deriv_tmp_2) ao_deriv2_cosgtos_x(i,j) += c * deriv_tmp ! --- power_A(2) = power_A(2) - 2 if(power_A(2) > -1) then call overlap_cgaussian_xyz( A_center, B_center, alpha, beta, power_A, power_B & , overlap_x, overlap_m2_1, overlap_y, overlap, dim1 ) call overlap_cgaussian_xyz( A_center, B_center, alpha, conjg(beta), power_A, power_B & , overlap_x, overlap_m2_2, overlap_y, overlap, dim1 ) else overlap_m2_1 = (0.d0, 0.d0) overlap_m2_2 = (0.d0, 0.d0) endif power_A(2) = power_A(2) + 4 call overlap_cgaussian_xyz( A_center, B_center, alpha, beta, power_A, power_B & , overlap_x, overlap_p2_1, overlap_y, overlap, dim1 ) call overlap_cgaussian_xyz( A_center, B_center, alpha, conjg(beta), power_A, power_B & , overlap_x, overlap_p2_2, overlap_y, overlap, dim1 ) power_A(2) = power_A(2) - 2 deriv_tmp_1 = ( -2.d0 * alpha * (2.d0 * power_A(2) + 1.d0) * overlap_y0_1 & + power_A(2) * (power_A(2) - 1.d0) * overlap_m2_1 & + 4.d0 * alpha * alpha * overlap_p2_1 ) * overlap_x0_1 * overlap_z0_1 deriv_tmp_2 = ( -2.d0 * alpha * (2.d0 * power_A(2) + 1.d0) * overlap_y0_2 & + power_A(2) * (power_A(2) - 1.d0) * overlap_m2_2 & + 4.d0 * alpha * alpha * overlap_p2_2 ) * overlap_x0_2 * overlap_z0_2 deriv_tmp = 2.d0 * real(deriv_tmp_1 + deriv_tmp_2) ao_deriv2_cosgtos_y(i,j) += c * deriv_tmp ! --- power_A(3) = power_A(3) - 2 if(power_A(3) > -1) then call overlap_cgaussian_xyz( A_center, B_center, alpha, beta, power_A, power_B & , overlap_x, overlap_y, overlap_m2_1, overlap, dim1 ) call overlap_cgaussian_xyz( A_center, B_center, alpha, conjg(beta), power_A, power_B & , overlap_x, overlap_y, overlap_m2_2, overlap, dim1 ) else overlap_m2_1 = (0.d0, 0.d0) overlap_m2_2 = (0.d0, 0.d0) endif power_A(3) = power_A(3) + 4 call overlap_cgaussian_xyz( A_center, B_center, alpha, beta, power_A, power_B & , overlap_x, overlap_y, overlap_p2_1, overlap, dim1 ) call overlap_cgaussian_xyz( A_center, B_center, alpha, conjg(beta), power_A, power_B & , overlap_x, overlap_y, overlap_p2_2, overlap, dim1 ) power_A(3) = power_A(3) - 2 deriv_tmp_1 = ( -2.d0 * alpha * (2.d0 * power_A(3) + 1.d0) * overlap_z0_1 & + power_A(3) * (power_A(3) - 1.d0) * overlap_m2_1 & + 4.d0 * alpha * alpha * overlap_p2_1 ) * overlap_x0_1 * overlap_y0_1 deriv_tmp_2 = ( -2.d0 * alpha * (2.d0 * power_A(3) + 1.d0) * overlap_z0_2 & + power_A(3) * (power_A(3) - 1.d0) * overlap_m2_2 & + 4.d0 * alpha * alpha * overlap_p2_2 ) * overlap_x0_2 * overlap_y0_2 deriv_tmp = 2.d0 * real(deriv_tmp_1 + deriv_tmp_2) ao_deriv2_cosgtos_z(i,j) += c * deriv_tmp ! --- enddo enddo enddo enddo !$OMP END PARALLEL DO END_PROVIDER ! --- BEGIN_PROVIDER [double precision, ao_kinetic_integrals_cosgtos, (ao_num, ao_num)] BEGIN_DOC ! ! Kinetic energy integrals in the cosgtos |AO| basis. ! ! $\langle \chi_i |\hat{T}| \chi_j \rangle$ ! END_DOC implicit none integer :: i, j !$OMP PARALLEL DO DEFAULT(NONE) & !$OMP PRIVATE(i, j) & !$OMP SHARED(ao_num, ao_kinetic_integrals_cosgtos, ao_deriv2_cosgtos_x, ao_deriv2_cosgtos_y, ao_deriv2_cosgtos_z) do j = 1, ao_num do i = 1, ao_num ao_kinetic_integrals_cosgtos(i,j) = -0.5d0 * ( ao_deriv2_cosgtos_x(i,j) & + ao_deriv2_cosgtos_y(i,j) & + ao_deriv2_cosgtos_z(i,j) ) enddo enddo !$OMP END PARALLEL DO END_PROVIDER ! ---