mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-21 11:03:29 +01:00
31 lines
760 B
Fortran
31 lines
760 B
Fortran
BEGIN_PROVIDER [ double precision, mo_r_coef_normalized, (ao_num,mo_num) ]
|
|
implicit none
|
|
integer :: i,j,k
|
|
double precision :: norm
|
|
do i = 1, mo_num
|
|
norm = 0.d0
|
|
do j = 1, ao_num
|
|
do k = 1, ao_num
|
|
norm += mo_r_coef(k,i) * mo_r_coef(j,i) * ao_overlap(k,j)
|
|
enddo
|
|
enddo
|
|
norm = 1.d0/dsqrt(norm)
|
|
do j = 1, ao_num
|
|
mo_r_coef_normalized(j,i) = mo_r_coef(j,i) * norm
|
|
enddo
|
|
enddo
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ double precision, tc_spin_dens_right_only, (ao_num, ao_num)]
|
|
implicit none
|
|
integer :: i,j,k
|
|
tc_spin_dens_right_only = 0.d0
|
|
do i = elec_beta_num+1, elec_alpha_num
|
|
do j = 1, ao_num
|
|
do k = 1, ao_num
|
|
tc_spin_dens_right_only(k,j) += mo_r_coef_normalized(k,i) * mo_r_coef_normalized(j,i)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
END_PROVIDER
|