LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-22 20:35:19 +01:00
Code Issues Releases Wiki Activity

Added swap_mos program

Browse Source
This commit is contained in:
Anthony Scemama 2016-04-04 12:43:50 +02:00
parent f0fc7dd39f
commit 4dda44e324
1 changed files with 14 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

14
src/MO_Basis/swap_mos.irp.f Normal file
View File

@ -0,0 +1,14 @@
program swap_mos
implicit none
integer :: i,j, i1, i2
double precision :: x
print *, 'MOs to swap?'
read(*,*) i1, i2
do i=1,ao_num_align
x = mo_coef(i,i1)
mo_coef(i,i1) = mo_coef(i,i2)
mo_coef(i,i2) = x
enddo
call save_mos
end