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https://github.com/pfloos/quack
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Fixing up xcDFT
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@ -1,119 +0,0 @@
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subroutine read_basis(nAt,rAt,nBas,nO,nV,nShell,TotAngMomShell,CenterShell,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) :: nAt,nO(nspin)
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double precision,intent(in) :: rAt(nAt,ncart)
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! Local variables
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integer :: nShAt,iAt,iShell
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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,nBas
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double precision,intent(out) :: CenterShell(maxShell,ncart)
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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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integer,intent(out) :: nV(nspin)
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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,nAt
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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,ncart
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CenterShell(nShell,k) = rAt(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',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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! Calculate number of basis functions
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nBas = 0
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do iShell=1,nShell
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nBas = nBas + (TotAngMomShell(iShell)*TotAngMomShell(iShell) + 3*TotAngMomShell(iShell) + 2)/2
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enddo
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write(*,'(A28)') '------------------'
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write(*,'(A28,1X,I16)') 'Number of basis functions',NBas
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write(*,'(A28)') '------------------'
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write(*,*)
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! Number of virtual orbitals
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nV(1) = nBas - nO(1)
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nV(2) = nBas - nO(2)
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end subroutine read_basis
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@ -1,68 +0,0 @@
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subroutine read_geometry(nAt,ZNuc,rA,ENuc)
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! Read molecular geometry
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implicit none
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include 'parameters.h'
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! Ouput variables
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integer,intent(in) :: nAt
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! Local variables
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integer :: i,j
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double precision :: RAB
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character(len=2) :: El
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integer,external :: element_number
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! Ouput variables
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double precision,intent(out) :: ZNuc(NAt),rA(nAt,ncart),ENuc
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! Open file with geometry specification
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open(unit=1,file='input/molecule')
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! Read geometry
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read(1,*)
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read(1,*)
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read(1,*)
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do i=1,nAt
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read(1,*) El,rA(i,1),rA(i,2),rA(i,3)
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ZNuc(i) = element_number(El)
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enddo
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! Compute nuclear repulsion energy
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ENuc = 0
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do i=1,nAt-1
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do j=i+1,nAt
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RAB = (rA(i,1)-rA(j,1))**2 + (rA(i,2)-rA(j,2))**2 + (rA(i,3)-rA(j,3))**2
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ENuc = ENuc + ZNuc(i)*ZNuc(j)/sqrt(RAB)
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enddo
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enddo
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! Close file with geometry specification
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close(unit=1)
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! Print geometry
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write(*,'(A28)') '------------------'
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write(*,'(A28)') 'Molecular geometry'
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write(*,'(A28)') '------------------'
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do i=1,NAt
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write(*,'(A28,1X,I16)') 'Atom n. ',i
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write(*,'(A28,1X,F16.10)') 'Z = ',ZNuc(i)
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write(*,'(A28,1X,F16.10,F16.10,F16.10)') 'Atom coordinates:',(rA(i,j),j=1,ncart)
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enddo
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write(*,*)
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write(*,'(A28)') '------------------'
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write(*,'(A28,1X,F16.10)') 'Nuclear repulsion energy = ',ENuc
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write(*,'(A28)') '------------------'
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write(*,*)
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end subroutine read_geometry
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@ -1,52 +0,0 @@
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subroutine read_molecule(nAt,nEl,nO)
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! Read number of atoms nAt and number of electrons nEl
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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(out) :: nAt,nEl(nspin),nO(nspin)
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! Local variables
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integer :: n
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! Open file with geometry specification
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open(unit=1,file='input/molecule')
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! Read number of atoms and number of electrons
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read(1,*)
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read(1,*) nAt,n,nEl(1),nEl(2)
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! Check imput consistency
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if(n /= sum(nEl(:))) then
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write(*,*) 'number of electrons inconsistent'
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stop
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endif
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nO(:) = nEl(:)
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! Print results
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write(*,'(A28)') '----------------------'
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write(*,'(A28,1X,I16)') 'Number of atoms',nAt
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write(*,'(A28)') '----------------------'
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write(*,*)
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write(*,'(A28)') '----------------------'
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write(*,'(A28,1X,I16)') 'Number of spin-up electrons',nEl(1)
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write(*,'(A28,1X,I16)') 'Number of spin-down electrons',nEl(2)
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write(*,'(A28,1X,I16)') 'Total number of electrons',sum(nEl(:))
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write(*,'(A28)') '----------------------'
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write(*,*)
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! Close file with geometry specification
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close(unit=1)
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end subroutine read_molecule
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