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https://github.com/pfloos/quack
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173 lines
4.3 KiB
Fortran
173 lines
4.3 KiB
Fortran
subroutine read_options(method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,aCC_w1,aCC_w2, &
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maxSCF,thresh,DIIS,max_diis,guess_type,ortho_type,doNcentered,ncent,occnum,Cx_choice)
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! Read DFT options
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implicit none
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include 'parameters.h'
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! Local variables
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integer :: I,J
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! Output variables
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character(len=8),intent(out) :: method
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integer,intent(out) :: x_rung,c_rung
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character(len=12),intent(out) :: x_DFA, c_DFA
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integer,intent(out) :: SGn
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integer,intent(out) :: nEns, doNcentered
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double precision,intent(out) :: wEns(maxEns)
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double precision,intent(out) :: aCC_w1(3)
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double precision,intent(out) :: aCC_w2(3)
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double precision,intent(inout) :: occnum(2,2,3)
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integer,intent(out) :: maxSCF
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double precision,intent(out) :: thresh
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logical,intent(out) :: DIIS
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integer,intent(out) :: max_diis
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integer,intent(out) :: guess_type
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integer,intent(out) :: ortho_type
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double precision,intent(in) :: ncent
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integer,intent(out) :: Cx_choice
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! Local variables
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character(len=1) :: answer
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! Open file with method specification
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open(unit=1,file='input/dft')
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! Default values
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method = 'GOK-RKS'
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x_rung = 1
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c_rung = 1
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x_DFA = 'RS51'
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c_DFA = 'RVWN5'
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SGn = 0
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wEns(:) = 0d0
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! Restricted or unrestricted calculation
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read(1,*)
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read(1,*) method
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! EXCHANGE: read rung of Jacob's ladder
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read(1,*)
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read(1,*)
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read(1,*)
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read(1,*)
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read(1,*)
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read(1,*)
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read(1,*) x_rung,x_DFA
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! CORRELATION: read rung of Jacob's ladder
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read(1,*)
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read(1,*)
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read(1,*)
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read(1,*)
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read(1,*)
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read(1,*)
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read(1,*) c_rung,c_DFA
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! Read SG-n grid
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read(1,*)
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read(1,*) SGn
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! Read number of states in ensemble
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read(1,*)
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read(1,*) nEns
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if(nEns.gt.maxEns) then
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write(*,*) ' Number of states in ensemble too big!! '
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stop
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endif
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write(*,*)'----------------------------------------------------------'
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write(*,'(A33,I3)')' Number of states in ensemble = ',nEns
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write(*,*)'----------------------------------------------------------'
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write(*,*)
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! Read ensemble weights for unphysical (integer number of electrons) left or right N-centered ensembles:
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! (alpha,0) or (0,alpha) in input
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! read(1,*)
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! read(1,*) (wEns(I),I=2,nEns)
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! wEns(2) = (ncent/(ncent-1.d0))*wEns(2)
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! wEns(3) = (ncent/(ncent+1.d0))*wEns(3)
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! wEns(1) = 1d0 - ((ncent-1.d0)/ncent)*wEns(2) - ((ncent+1.d0)/ncent)*wEns(3) ! for N-centered
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! Read ensemble weights for real physical (fractional number of electrons) ensemble (w1,w2)
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read(1,*)
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read(1,*) (wEns(I),I=2,nEns)
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read(1,*)
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read(1,*) doNcentered
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if (doNcentered==0) then
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wEns(1) = 1d0 - wEns(2) - wEns(3)
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else
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wEns(2) = (ncent/(ncent-1.d0))*wEns(2)
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wEns(3) = (ncent/(ncent+1.d0))*wEns(3)
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wEns(1) = 1d0 - ((ncent-1.d0)/ncent)*wEns(2) - ((ncent+1.d0)/ncent)*wEns(3) ! for N-centered
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end if
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write(*,*)'----------------------------------------------------------'
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write(*,*)' Ensemble weights '
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write(*,*)'----------------------------------------------------------'
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call matout(nEns,1,wEns)
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write(*,*)
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! Read parameters for weight-dependent functional
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read(1,*)
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read(1,*) (aCC_w1(I),I=1,3)
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read(1,*) (aCC_w2(I),I=1,3)
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! Read choice of exchange coefficient
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read(1,*)
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read(1,*) Cx_choice
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write(*,*)'----------------------------------------------------------'
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write(*,*)' parameters for w1-dependant exchange functional coefficient '
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write(*,*)'----------------------------------------------------------'
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call matout(3,1,aCC_w1)
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write(*,*)
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write(*,*)'----------------------------------------------------------'
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write(*,*)' parameters for w2-dependant exchange functional coefficient '
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write(*,*)'----------------------------------------------------------'
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call matout(3,1,aCC_w2)
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write(*,*)
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!allocate(occnum(nspin,2,nEns))
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! Read occupation numbers for orbitals nO and nO+1
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read(1,*)
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do J=1,3
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read(1,*) (occnum(1,I,J),I=1,2)
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read(1,*) (occnum(2,I,J),I=1,2)
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end do
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! Read KS options
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maxSCF = 64
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thresh = 1d-6
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DIIS = .false.
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max_diis = 5
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guess_type = 1
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ortho_type = 1
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read(1,*)
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read(1,*) maxSCF,thresh,answer,max_diis,guess_type,ortho_type
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if(answer == 'T') DIIS = .true.
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if(.not.DIIS) max_diis = 1
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! Close file with options
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close(unit=1)
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end subroutine read_options
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