mirror of https://github.com/pfloos/quack
177 lines
5.4 KiB
Fortran
177 lines
5.4 KiB
Fortran
subroutine ReadBasis(NAtoms,XYZAtoms,nShell,CenterShell, &
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TotAngMomShell,KShell,DShell,ExpShell)
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! Read basis set information
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: NAtoms
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double precision,intent(in) :: XYZAtoms(NAtoms,3)
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! Local variables
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integer :: nShAt,iAt
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integer :: i,j,k
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character :: shelltype
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! Output variables
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integer,intent(out) :: nShell
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double precision,intent(out) :: CenterShell(maxShell,3)
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integer,intent(out) :: TotAngMomShell(maxShell),KShell(maxShell)
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double precision,intent(out) :: DShell(maxShell,maxK),ExpShell(maxShell,maxK)
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!------------------------------------------------------------------------
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! Primary basis set information
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!------------------------------------------------------------------------
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! Open file with basis set specification
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open(unit=2,file='input/basis')
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! Read basis information
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write(*,'(A28)') 'Gaussian basis set'
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write(*,'(A28)') '------------------'
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nShell = 0
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do i=1,NAtoms
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read(2,*) iAt,nShAt
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write(*,'(A28,1X,I16)') 'Atom n. ',iAt
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write(*,'(A28,1X,I16)') 'number of shells ',nShAt
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write(*,'(A28)') '------------------'
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! Basis function centers
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do j=1,nShAt
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nShell = nShell + 1
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do k=1,3
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CenterShell(nShell,k) = XYZAtoms(iAt,k)
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enddo
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! Shell type and contraction degree
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read(2,*) shelltype,KShell(nShell)
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if(shelltype == "S") then
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TotAngMomShell(nShell) = 0
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write(*,'(A28,1X,I16)') 's-type shell with K = ',KShell(nShell)
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elseif(shelltype == "P") then
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TotAngMomShell(nShell) = 1
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write(*,'(A28,1X,I16)') 'p-type shell with K = ',KShell(nShell)
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elseif(shelltype == "D") then
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TotAngMomShell(nShell) = 2
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write(*,'(A28,1X,I16)') 'd-type shell with K = ',KShell(nShell)
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elseif(shelltype == "F") then
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TotAngMomShell(nShell) = 3
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write(*,'(A28,1X,I16)') 'f-type shell with K = ',KShell(nShell)
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elseif(shelltype == "G") then
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TotAngMomShell(nShell) = 4
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write(*,'(A28,1X,I16)') 'g-type shell with K = ',KShell(nShell)
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elseif(shelltype == "H") then
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TotAngMomShell(nShell) = 5
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write(*,'(A28,1X,I16)') 'h-type shell with K = ',KShell(nShell)
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elseif(shelltype == "I") then
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TotAngMomShell(nShell) = 6
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write(*,'(A28,1X,I16)') 'i-type shell with K = ',KShell(nShell)
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endif
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! Read exponents and contraction coefficients
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write(*,'(A28,1X,A16,A16)') '','Exponents','Contraction'
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do k=1,Kshell(nShell)
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read(2,*) ExpShell(nShell,k),DShell(nShell,k)
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write(*,'(A28,1X,F16.10,F16.10)') '',ExpShell(nShell,k),DShell(nShell,k)
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enddo
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enddo
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write(*,'(A28)') '------------------'
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enddo
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! Total number of shells
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write(*,'(A28,1X,I16)') 'Number of shells in OBS',nShell
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write(*,'(A28)') '------------------'
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write(*,*)
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! Close file with basis set specification
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close(unit=2)
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!------------------------------------------------------------------------
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! Auxiliary basis set information
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!------------------------------------------------------------------------
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! Open file with auxilairy basis specification
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open(unit=3,file='input/auxbasis')
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! Read basis information
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write(*,'(A28)') 'Auxiliary basis set'
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write(*,'(A28)') '-------------------'
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do i=1,NAtoms
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read(3,*) iAt,nShAt
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write(*,'(A28,1X,I16)') 'Atom n. ',iAt
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write(*,'(A28,1X,I16)') 'number of shells ',nShAt
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write(*,'(A28)') '------------------'
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! Basis function centers
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do j=1,nShAt
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nShell = nShell + 1
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do k=1,3
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CenterShell(nShell,k) = XYZAtoms(iAt,k)
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enddo
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! Shell type and contraction degree
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read(3,*) shelltype,KShell(nShell)
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if(shelltype == "S") then
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TotAngMomShell(nShell) = 0
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write(*,'(A28,1X,I16)') 's-type shell with K = ',KShell(nShell)
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elseif(shelltype == "P") then
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TotAngMomShell(nShell) = 1
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write(*,'(A28,1X,I16)') 'p-type shell with K = ',KShell(nShell)
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elseif(shelltype == "D") then
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TotAngMomShell(nShell) = 2
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write(*,'(A28,1X,I16)') 'd-type shell with K = ',KShell(nShell)
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elseif(shelltype == "F") then
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TotAngMomShell(nShell) = 3
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write(*,'(A28,1X,I16)') 'f-type shell with K = ',KShell(nShell)
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elseif(shelltype == "G") then
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TotAngMomShell(nShell) = 4
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write(*,'(A28,1X,I16)') 'g-type shell with K = ',KShell(nShell)
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elseif(shelltype == "H") then
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TotAngMomShell(nShell) = 5
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write(*,'(A28,1X,I16)') 'h-type shell with K = ',KShell(nShell)
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elseif(shelltype == "I") then
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TotAngMomShell(nShell) = 6
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write(*,'(A28,1X,I16)') 'i-type shell with K = ',KShell(nShell)
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endif
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! Read exponents and contraction coefficients
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write(*,'(A28,1X,A16,A16)') '','Exponents','Contraction'
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do k=1,Kshell(nShell)
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read(3,*) ExpShell(nShell,k),DShell(nShell,k)
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write(*,'(A28,1X,F16.10,F16.10)') '',ExpShell(nShell,k),DShell(nShell,k)
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enddo
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enddo
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write(*,'(A28)') '------------------'
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enddo
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! Total number of shells
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write(*,'(A28,1X,I16)') 'Number of shells in ABS',nShell
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write(*,'(A28)') '------------------'
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write(*,*)
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! Close file with basis set specification
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close(unit=3)
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end subroutine ReadBasis
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