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QuantumPackage/plugins/local/tc_bi_ortho/test_spin_dens.irp.f

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2023-02-24 21:38:09 +01:00
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