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complex mo swap

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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
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19
src/tools/swap_mos.irp.f
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@ -7,11 +7,20 @@ program swap_mos
double precision :: x double precision :: x
print *, 'MOs to swap?' print *, 'MOs to swap?'
read(*,*) i1, i2 read(*,*) i1, i2
do i=1,ao_num if (is_complex) then
x = mo_coef(i,i1) complex*16 :: xc
mo_coef(i,i1) = mo_coef(i,i2) do i=1,ao_num
mo_coef(i,i2) = x xc = mo_coef_complex(i,i1)
enddo 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 call save_mos
end end