mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-29 15:23:43 +02:00
28 lines
730 B
Fortran
28 lines
730 B
Fortran
program rotate_mos
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Rotates molecular orbitals i and j by combining them as
|
|
! $1/\sqrt{2} ( \phi_i + \phi_j )$ and
|
|
! $1/\sqrt{2} ( \phi_i - \phi_j )$.
|
|
END_DOC
|
|
integer :: iorb,jorb
|
|
integer :: i,j
|
|
double precision :: dsqrt2_inv
|
|
double precision, allocatable :: mo_coef_tmp(:,:)
|
|
|
|
read(5,*)iorb,jorb
|
|
|
|
allocate(mo_coef_tmp(ao_num,mo_num))
|
|
mo_coef_tmp = mo_coef
|
|
|
|
dsqrt2_inv = 1.d0/dsqrt(2.d0)
|
|
do i = 1, ao_num
|
|
mo_coef(i,iorb) = dsqrt2_inv * ( mo_coef_tmp(i,iorb) + mo_coef_tmp(i,jorb) )
|
|
mo_coef(i,jorb) = dsqrt2_inv * ( mo_coef_tmp(i,iorb) - mo_coef_tmp(i,jorb) )
|
|
enddo
|
|
|
|
touch mo_coef
|
|
call save_mos
|
|
|
|
end
|