mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-24 14:12:16 +02:00
47 lines
1.2 KiB
Fortran
47 lines
1.2 KiB
Fortran
|
|
BEGIN_PROVIDER [double precision, ao_ortho_lowdin_coef, (ao_num_align,ao_num)]
|
|
BEGIN_DOC
|
|
! matrix of the coefficients of the mos generated by the
|
|
! orthonormalization by the S^{-1/2} canonical transformation of the aos
|
|
! ao_ortho_lowdin_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_lowdin orbital
|
|
END_DOC
|
|
implicit none
|
|
integer :: i,j,k,l
|
|
double precision :: tmp_matrix(ao_num_align,ao_num),accu
|
|
do i = 1, ao_num
|
|
do j = 1, ao_num
|
|
tmp_matrix(i,j) = 0.d0
|
|
enddo
|
|
enddo
|
|
do i = 1, ao_num
|
|
tmp_matrix(i,i) = 1.d0
|
|
enddo
|
|
call ortho_lowdin(ao_overlap,ao_num_align,ao_num,tmp_matrix,ao_num_align,ao_num)
|
|
do i = 1, ao_num
|
|
do j = 1, ao_num
|
|
ao_ortho_lowdin_coef(j,i) = tmp_matrix(i,j)
|
|
enddo
|
|
enddo
|
|
END_PROVIDER
|
|
BEGIN_PROVIDER [double precision, ao_ortho_lowdin_overlap, (ao_num_align,ao_num)]
|
|
BEGIN_DOC
|
|
! overlap matrix of the ao_ortho_lowdin
|
|
! supposed to be the Identity
|
|
END_DOC
|
|
implicit none
|
|
integer :: i,j,k,l
|
|
double precision :: accu
|
|
do i = 1, ao_num
|
|
do j = 1, ao_num
|
|
accu = 0.d0
|
|
do k = 1, ao_num
|
|
do l = 1, ao_num
|
|
accu = accu + ao_ortho_lowdin_coef(i,k) * ao_ortho_lowdin_coef(j,l) * ao_overlap(k,l)
|
|
enddo
|
|
enddo
|
|
ao_ortho_lowdin_overlap(i,j) = accu
|
|
enddo
|
|
enddo
|
|
|
|
END_PROVIDER
|