2023-07-03 14:33:48 +02:00
|
|
|
subroutine read_basis_pyscf(nBas,nO,nV)
|
|
|
|
|
|
|
|
|
|
! Read basis set information from PySCF
|
|
|
|
|
|
|
|
|
|
implicit none
|
|
|
|
|
include 'parameters.h'
|
|
|
|
|
|
|
|
|
|
! Input variables
|
|
|
|
|
|
2023-08-21 10:54:33 +02:00
|
|
|
integer,intent(in) :: nO(nspin)
|
2023-07-03 14:33:48 +02:00
|
|
|
|
|
|
|
|
! Local variables
|
|
|
|
|
|
|
|
|
|
! Output variables
|
|
|
|
|
|
|
|
|
|
integer,intent(out) :: nV(nspin)
|
|
|
|
|
integer,intent(out) :: nBas
|
|
|
|
|
|
|
|
|
|
!------------------------------------------------------------------------
|
|
|
|
|
! Primary basis set information
|
|
|
|
|
!------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
open(unit=3,file='int/nBas.dat')
|
|
|
|
|
read(3,*) nBas
|
|
|
|
|
close(unit=3)
|
|
|
|
|
|
|
|
|
|
write(*,'(A28)') '------------------'
|
|
|
|
|
write(*,'(A28,1X,I16)') 'Number of basis functions',nBas
|
|
|
|
|
write(*,'(A28)') '------------------'
|
|
|
|
|
write(*,*)
|
|
|
|
|
|
|
|
|
|
! Number of virtual orbitals
|
|
|
|
|
|
|
|
|
|
nV(:) = nBas - nO(:)
|
|
|
|
|
|
|
|
|
|
end subroutine
|
