mirror of
https://github.com/LCPQ/quantum_package
synced 2025-01-11 13:38:21 +01:00
21 lines
427 B
Fortran
21 lines
427 B
Fortran
|
program permut_mos
|
||
|
|
implicit none
|
||
|
|
integer :: mo1,mo2
|
||
|
|
integer :: i,j,k,l
|
||
|
|
double precision :: mo_coef_tmp(ao_num_align,2)
|
||
|
|
print*,'Which MOs would you like to change ?'
|
||
|
|
read(5,*)mo1,mo2
|
||
|
|
print*,''
|
||
|
|
do i= 1,ao_num
|
||
|
|
mo_coef_tmp(i,1) = mo_coef(i,mo1)
|
||
|
|
mo_coef_tmp(i,2) = mo_coef(i,mo2)
|
||
|
|
enddo
|
||
|
|
do i = 1,ao_num
|
||
|
|
mo_coef(i,mo1) = mo_coef_tmp(i,2)
|
||
|
|
mo_coef(i,mo2) = mo_coef_tmp(i,1)
|
||
|
|
enddo
|
||
|
|
touch mo_coef
|
||
|
|
call save_mos
|
||
|
|
|
||
|
|
end
|