LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-26 06:22:04 +02:00
Code Releases Activity

complex mo swap

Browse Source
This commit is contained in:
Kevin Gasperich 2020-03-12 18:02:18 -05:00
parent 82b6bccc37
commit a3195ae08a
1 changed files with 14 additions and 5 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

19
src/tools/swap_mos.irp.f
View File

@ -7,11 +7,20 @@ program swap_mos
double precision :: x
print *, 'MOs to swap?'
read(*,*) i1, i2
do i=1,ao_num
x = mo_coef(i,i1)
mo_coef(i,i1) = mo_coef(i,i2)
mo_coef(i,i2) = x
enddo
if (is_complex) then
complex*16 :: xc
do i=1,ao_num
xc = mo_coef_complex(i,i1)
mo_coef_complex(i,i1) = mo_coef_complex(i,i2)
mo_coef_complex(i,i2) = xc
enddo
else
do i=1,ao_num
x = mo_coef(i,i1)
mo_coef(i,i1) = mo_coef(i,i2)
mo_coef(i,i2) = x
enddo
endif
call save_mos
end