mirror of
https://github.com/QuantumPackage/qp2.git
synced 20241105 13:03:39 +01:00
224 lines
9.2 KiB
Fortran
224 lines
9.2 KiB
Fortran


! 




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




! 
