mirror of
https://github.com/pfloos/quack
synced 2024-06-19 11:42:20 +02:00
59 lines
1.1 KiB
Fortran
59 lines
1.1 KiB
Fortran
|
subroutine read_MOs(nBas,C,e,EJ)
|
||
|
|
|
||
|
|
! Read normalization factor and MOs (coefficients and eigenvalues)
|
||
|
|
|
||
|
|
implicit none
|
||
|
|
include 'parameters.h'
|
||
|
|
|
||
|
|
! Input variables
|
||
|
|
|
||
|
|
integer,intent(in) :: nBas
|
||
|
|
|
||
|
|
! Local variables
|
||
|
|
|
||
|
|
integer :: i,j
|
||
|
|
|
||
|
|
! Output variables
|
||
|
|
|
||
|
|
double precision,intent(out) :: EJ
|
||
|
|
double precision,intent(out) :: C(nBas,nBas),e(nBas)
|
||
|
|
|
||
|
|
!------------------------------------------------------------------------
|
||
|
|
! Primary basis set information
|
||
|
|
!------------------------------------------------------------------------
|
||
|
|
|
||
|
|
! Open file with basis set specification
|
||
|
|
|
||
|
|
open(unit=3,file='input/MOs')
|
||
|
|
|
||
|
|
! Read MO information
|
||
|
|
|
||
|
|
read(3,*) EJ
|
||
|
|
|
||
|
|
do i=1,nBas
|
||
|
|
read(3,*) (C(i,j),j=1,nBas)
|
||
|
|
enddo
|
||
|
|
|
||
|
|
do i=1,nBas
|
||
|
|
read(3,*) e(i)
|
||
|
|
enddo
|
||
|
|
|
||
|
|
! Print results
|
||
|
|
|
||
|
|
write(*,'(A28)') '----------------------'
|
||
|
|
write(*,'(A28)') 'MO coefficients'
|
||
|
|
write(*,'(A28)') '----------------------'
|
||
|
|
call matout(nBas,nBas,C)
|
||
|
|
write(*,*)
|
||
|
|
write(*,'(A28)') '----------------------'
|
||
|
|
write(*,'(A28)') 'MO energies'
|
||
|
|
write(*,'(A28)') '----------------------'
|
||
|
|
call matout(nBas,1,e)
|
||
|
|
write(*,*)
|
||
|
|
|
||
|
|
! Close file
|
||
|
|
|
||
|
|
close(unit=3)
|
||
|
|
|
||
|
|
end subroutine read_MOs
|