mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-15 02:23:51 +01:00
19 lines
486 B
Fortran
19 lines
486 B
Fortran
|
program rotate_mos
|
||
|
|
implicit none
|
||
|
|
integer :: iorb,jorb
|
||
|
|
read(5,*)iorb,jorb
|
||
|
|
double precision, allocatable :: mo_coef_tmp(:,:)
|
||
|
|
allocate(mo_coef_tmp(ao_num,mo_num))
|
||
|
|
mo_coef_tmp = mo_coef
|
||
|
|
integer :: i,j
|
||
|
|
double precision :: dsqrt2_inv
|
||
|
|
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
|