10
1
mirror of https://github.com/pfloos/quack synced 2024-10-30 02:38:19 +01:00
QuAcK/src/utils/read_basis_pyscf.f90

37 lines
840 B
Fortran
Raw Normal View History

2024-09-01 21:42:10 +02:00
subroutine read_basis_pyscf(nBas,nO,nV)
2023-07-03 14:33:48 +02:00
! 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)
2024-09-01 21:42:10 +02:00
integer,intent(out) :: nBas
2023-07-03 14:33:48 +02:00
!------------------------------------------------------------------------
! Primary basis set information
!------------------------------------------------------------------------
open(unit=3,file='int/nBas.dat')
2024-09-01 21:42:10 +02:00
read(3, *) nBas
2023-07-03 14:33:48 +02:00
close(unit=3)
2024-08-28 17:27:46 +02:00
! write(*,'(A38)') '--------------------------------------'
2024-09-01 21:42:10 +02:00
! write(*,'(A38,1X,I16)') 'Number of basis functions (AOs)', nBas
2024-08-28 17:27:46 +02:00
! write(*,'(A38)') '--------------------------------------'
! write(*,*)
2023-07-03 14:33:48 +02:00
! Number of virtual orbitals
2024-09-01 21:42:10 +02:00
nV(:) = nBas - nO(:)
2023-07-03 14:33:48 +02:00
end subroutine