mirror of https://github.com/pfloos/quack
190 lines
5.5 KiB
Fortran
190 lines
5.5 KiB
Fortran
subroutine read_basis(nNuc,rNuc,nBas,nO,nV,nShell,TotAngMomShell,CenterShell,KShell,DShell,ExpShell, &
|
|
max_ang_mom,min_exponent,max_exponent)
|
|
|
|
! Read basis set information
|
|
|
|
implicit none
|
|
include 'parameters.h'
|
|
|
|
! Input variables
|
|
|
|
integer,intent(in) :: nNuc,nO(nspin)
|
|
double precision,intent(in) :: rNuc(nNuc,ncart)
|
|
|
|
! Local variables
|
|
|
|
integer :: nShAt,iNuc,iShell
|
|
integer :: i,j,k,kk
|
|
character :: shelltype
|
|
|
|
! Output variables
|
|
|
|
integer,intent(out) :: nShell,nBas
|
|
double precision,intent(out) :: CenterShell(maxShell,ncart)
|
|
integer,intent(out) :: TotAngMomShell(maxShell),KShell(maxShell)
|
|
double precision,intent(out) :: DShell(maxShell,maxK),ExpShell(maxShell,maxK)
|
|
integer,intent(out) :: nV(nspin)
|
|
|
|
integer,intent(out) :: max_ang_mom(nNuc)
|
|
double precision,intent(out) :: min_exponent(nNuc,maxL+1)
|
|
double precision,intent(out) :: max_exponent(nNuc)
|
|
|
|
!------------------------------------------------------------------------
|
|
! Primary basis set information
|
|
!------------------------------------------------------------------------
|
|
|
|
! Open file with basis set specification
|
|
|
|
open(unit=2,file='input/basis')
|
|
|
|
! Read basis information
|
|
|
|
write(*,'(A28)') 'Gaussian basis set'
|
|
write(*,'(A28)') '------------------'
|
|
|
|
! Initailization
|
|
|
|
nShell = 0
|
|
max_ang_mom(:) = 0
|
|
min_exponent(:,:) = huge(0d0)
|
|
max_exponent(:) = 0d0
|
|
|
|
!------------------------------------------------------------------------
|
|
! Loop over atoms
|
|
!------------------------------------------------------------------------
|
|
! do i=1,nNuc
|
|
|
|
! read(2,*) iNuc,nShAt
|
|
! write(*,'(A28,1X,I16)') 'Atom n. ',iNuc
|
|
! write(*,'(A28,1X,I16)') 'number of shells ',nShAt
|
|
! write(*,'(A28)') '------------------'
|
|
|
|
! !------------------------------------------------------------------------
|
|
! ! Loop over shells
|
|
! !------------------------------------------------------------------------
|
|
! do j=1,nShAt
|
|
|
|
! nShell = nShell + 1
|
|
|
|
! ! Basis function centers
|
|
|
|
! do k=1,ncart
|
|
! CenterShell(nShell,k) = rNuc(iNuc,k)
|
|
! enddo
|
|
|
|
! ! Shell type and contraction degree
|
|
|
|
! read(2,*) shelltype,KShell(nShell)
|
|
|
|
! select case (shelltype)
|
|
! case ("S")
|
|
|
|
! TotAngMomShell(nShell) = 0
|
|
! write(*,'(A28,1X,I16)') 's-type shell with K = ',KShell(nShell)
|
|
|
|
! case ("P")
|
|
|
|
! TotAngMomShell(nShell) = 1
|
|
! write(*,'(A28,1X,I16)') 'p-type shell with K = ',KShell(nShell)
|
|
|
|
! case ("D")
|
|
|
|
! TotAngMomShell(nShell) = 2
|
|
! write(*,'(A28,1X,I16)') 'd-type shell with K = ',KShell(nShell)
|
|
|
|
! case ("F")
|
|
|
|
! TotAngMomShell(nShell) = 3
|
|
! write(*,'(A28,1X,I16)') 'f-type shell with K = ',KShell(nShell)
|
|
|
|
! case ("G")
|
|
|
|
! TotAngMomShell(nShell) = 4
|
|
! write(*,'(A28,1X,I16)') 'g-type shell with K = ',KShell(nShell)
|
|
|
|
! case ("H")
|
|
|
|
! TotAngMomShell(nShell) = 5
|
|
! write(*,'(A28,1X,I16)') 'h-type shell with K = ',KShell(nShell)
|
|
|
|
! case ("I")
|
|
|
|
! TotAngMomShell(nShell) = 6
|
|
! write(*,'(A28,1X,I16)') 'i-type shell with K = ',KShell(nShell)
|
|
|
|
! case ("J")
|
|
|
|
! TotAngMomShell(nShell) = 7
|
|
! write(*,'(A28,1X,I16)') 'j-type shell with K = ',KShell(nShell)
|
|
|
|
! case default
|
|
|
|
! call print_warning('!!! Angular momentum too high !!!')
|
|
! stop
|
|
|
|
! end select
|
|
|
|
! ! Read exponents and contraction coefficients
|
|
|
|
! write(*,'(A28,1X,A16,A16)') '','Exponents','Contraction'
|
|
! do k=1,Kshell(nShell)
|
|
! read(2,*) kk,ExpShell(nShell,k),DShell(nShell,k)
|
|
! write(*,'(A28,1X,F16.10,F16.10)') '',ExpShell(nShell,k),DShell(nShell,k)
|
|
! enddo
|
|
|
|
! min_exponent(iNuc,TotAngMomShell(nShell)+1) &
|
|
! = min(min_exponent(iNuc,TotAngMomShell(nShell)+1),minval(ExpShell(nShell,1:KShell(nShell))))
|
|
! max_exponent(iNuc) = max(max_exponent(iNuc),maxval(ExpShell(nShell,:)))
|
|
! max_ang_mom(iNuc) = max(max_ang_mom(iNuc),TotAngMomShell(nShell))
|
|
|
|
! enddo
|
|
! !------------------------------------------------------------------------
|
|
! ! End loop over shells
|
|
! !------------------------------------------------------------------------
|
|
|
|
! write(*,'(A28)') '------------------'
|
|
|
|
! ! print*,'maximum angular momemtum for atom n. ',iNuc,' = '
|
|
! ! print*,max_ang_mom(iNuc)
|
|
! ! print*,'maximum exponent for atom n. ',iNuc,' = '
|
|
! ! print*,max_exponent(iNuc)
|
|
! ! print*,'minimum exponent for atom n. ',iNuc,' = '
|
|
! ! print*,min_exponent(iNuc,1:max_ang_mom(iNuc)+1)
|
|
|
|
! enddo
|
|
! !------------------------------------------------------------------------
|
|
! ! End loop over atoms
|
|
! !------------------------------------------------------------------------
|
|
|
|
! ! Total number of shells
|
|
|
|
! write(*,'(A28,1X,I16)') 'Number of shells',nShell
|
|
! write(*,'(A28)') '------------------'
|
|
! write(*,*)
|
|
|
|
! ! Close file with basis set specification
|
|
|
|
! close(unit=2)
|
|
|
|
! Calculate number of basis functions
|
|
|
|
! nBas = 0
|
|
! do iShell=1,nShell
|
|
! nBas = nBas + (TotAngMomShell(iShell)*TotAngMomShell(iShell) + 3*TotAngMomShell(iShell) + 2)/2
|
|
! enddo
|
|
|
|
! write(*,'(A28)') '------------------'
|
|
! write(*,'(A28,1X,I16)') 'Number of basis functions',NBas
|
|
! write(*,'(A28)') '------------------'
|
|
! write(*,*)
|
|
|
|
open(unit=3,file='int/nBas.dat')
|
|
read(3,*) nBas
|
|
close(unit=3)
|
|
|
|
! Number of virtual orbitals
|
|
|
|
nV(:) = nBas - nO(:)
|
|
|
|
end subroutine read_basis
|