subroutine read_options(method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,maxSCF,thresh,DIIS,max_diis,guess_type,ortho_type) ! Read DFT options implicit none include 'parameters.h' ! Local variables integer :: I ! Output variables character(len=7),intent(out) :: method integer,intent(out) :: x_rung,c_rung character(len=12),intent(out) :: x_DFA, c_DFA integer,intent(out) :: SGn integer,intent(out) :: nEns double precision,intent(out) :: wEns(maxEns) integer,intent(out) :: maxSCF double precision,intent(out) :: thresh logical,intent(out) :: DIIS integer,intent(out) :: max_diis integer,intent(out) :: guess_type integer,intent(out) :: ortho_type ! Local variables character(len=1) :: answer ! Open file with method specification open(unit=1,file='input/dft') ! Default values method = 'GOK-RKS' x_rung = 1 c_rung = 1 x_DFA = 'S51' c_DFA = 'W38' SGn = 0 wEns(:) = 0d0 ! Restricted or unrestricted calculation read(1,*) read(1,*) method ! EXCHANGE: read rung of Jacob's ladder read(1,*) read(1,*) x_rung,x_DFA ! CORRELATION: read rung of Jacob's ladder read(1,*) read(1,*) c_rung,c_DFA ! Read SG-n grid read(1,*) read(1,*) SGn ! Read number of states in ensemble read(1,*) read(1,*) nEns if(nEns.gt.maxEns) then write(*,*) ' Number of states in ensemble too big!! ' stop endif write(*,*)'----------------------------------------------------------' write(*,'(A33,I3)')' Number of states in ensemble = ',nEns write(*,*)'----------------------------------------------------------' write(*,*) ! Read ensemble weights read(1,*) read(1,*) (wEns(I),I=2,nEns) wEns(1) = 1d0 - sum(wEns) write(*,*)'----------------------------------------------------------' write(*,*)' Ensemble weights ' write(*,*)'----------------------------------------------------------' call matout(nEns,1,wEns) write(*,*) ! Read KS options maxSCF = 64 thresh = 1d-6 DIIS = .false. max_diis = 5 guess_type = 1 ortho_type = 1 read(1,*) read(1,*) maxSCF,thresh,answer,max_diis,guess_type,ortho_type if(answer == 'T') DIIS = .true. if(.not.DIIS) max_diis = 1 ! Close file with options close(unit=1) end subroutine read_options