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https://github.com/QuantumPackage/qp2.git
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211 lines
6.3 KiB
Fortran
211 lines
6.3 KiB
Fortran


! 




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




! 






