mirror of
https://github.com/pfloos/quack
synced 2024-06-02 03:15:31 +02:00
183 lines
4.3 KiB
Fortran
183 lines
4.3 KiB
Fortran
subroutine read_options_dft(nBas,method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,aCC_w1,aCC_w2, &
|
|
doNcentered,occnum,Cx_choice)
|
|
|
|
! Read DFT options
|
|
|
|
implicit none
|
|
|
|
include 'parameters.h'
|
|
|
|
! Input variables
|
|
integer,intent(in) :: nBas
|
|
|
|
! Local variables
|
|
|
|
integer :: iBas
|
|
integer :: iEns
|
|
integer :: iParam
|
|
character(len=1) :: answer
|
|
double precision,allocatable :: nEl(:)
|
|
|
|
! Output variables
|
|
|
|
character(len=8),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
|
|
logical,intent(out) :: doNcentered
|
|
double precision,intent(out) :: wEns(maxEns)
|
|
double precision,intent(out) :: aCC_w1(3)
|
|
double precision,intent(out) :: aCC_w2(3)
|
|
double precision,intent(out) :: occnum(nBas,nspin,maxEns)
|
|
|
|
integer,intent(out) :: Cx_choice
|
|
|
|
! Open file with method specification
|
|
|
|
open(unit=1,file='input/dft')
|
|
|
|
! Default values
|
|
|
|
method = 'GOK-RKS'
|
|
x_rung = 1
|
|
c_rung = 1
|
|
x_DFA = 'RS51'
|
|
c_DFA = 'RVWN5'
|
|
SGn = 0
|
|
wEns(:) = 0d0
|
|
|
|
! Restricted or unrestricted calculation
|
|
|
|
read(1,*)
|
|
read(1,*) method
|
|
|
|
! EXCHANGE: read rung of Jacob's ladder
|
|
|
|
read(1,*)
|
|
read(1,*)
|
|
read(1,*)
|
|
read(1,*)
|
|
read(1,*)
|
|
read(1,*)
|
|
read(1,*) x_rung,x_DFA
|
|
|
|
! CORRELATION: read rung of Jacob's ladder
|
|
|
|
read(1,*)
|
|
read(1,*)
|
|
read(1,*)
|
|
read(1,*)
|
|
read(1,*)
|
|
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 occupation numbers for orbitals nO and nO+1
|
|
|
|
occnum(:,:,:) = 0d0
|
|
|
|
do iEns=1,nEns
|
|
read(1,*)
|
|
read(1,*) (occnum(iBas,1,iEns),iBas=1,nBas)
|
|
read(1,*) (occnum(iBas,2,iEns),iBas=1,nBas)
|
|
end do
|
|
|
|
do iEns=1,nEns
|
|
write(*,*)
|
|
write(*,*) '==============='
|
|
write(*,*) 'State n.',iEns
|
|
write(*,*) '==============='
|
|
write(*,*)
|
|
write(*,*) 'Spin-up occupation numbers'
|
|
write(*,*) (int(occnum(iBas,1,iEns)),iBas=1,nBas)
|
|
write(*,*) 'Spin-down occupation numbers'
|
|
write(*,*) (int(occnum(iBas,2,iEns)),iBas=1,nBas)
|
|
write(*,*)
|
|
end do
|
|
! Read ensemble weights for real physical (fractional number of electrons) ensemble (w1,w2)
|
|
|
|
allocate(nEl(nEns))
|
|
nEl(:) = 0d0
|
|
do iEns=1,nEns
|
|
do iBas=1,nBas
|
|
nEl(iEns) = nEl(iEns) + occnum(iBas,1,iEns) + occnum(iBas,2,iEns)
|
|
end do
|
|
end do
|
|
print*,'nEl'
|
|
print*,nEl
|
|
|
|
doNcentered = .false.
|
|
|
|
read(1,*)
|
|
read(1,*) (wEns(iEns),iEns=2,nEns)
|
|
read(1,*)
|
|
read(1,*) answer
|
|
|
|
if(answer == 'T') doNcentered = .true.
|
|
|
|
if (doNcentered) then
|
|
|
|
wEns(1) = 1d0 - wEns(2) - wEns(3)
|
|
|
|
else
|
|
|
|
! wEns(1) = 1d0 - nEl(2)/nEl(1)*wEns(2) - nEl(3)/nEl(1)*wEns(3)
|
|
|
|
wEns(1) = 1d0 - wEns(2) - wEns(3)
|
|
wEns(2) = nEl(1)/nEl(2)*wEns(2)
|
|
wEns(3) = nEl(1)/nEl(3)*wEns(3)
|
|
|
|
end if
|
|
|
|
write(*,*)'----------------------------------------------------------'
|
|
write(*,*)' Ensemble weights '
|
|
write(*,*)'----------------------------------------------------------'
|
|
call matout(nEns,1,wEns)
|
|
write(*,*)
|
|
|
|
! Read parameters for weight-dependent functional
|
|
read(1,*)
|
|
read(1,*) (aCC_w1(iParam),iParam=1,3)
|
|
read(1,*) (aCC_w2(iParam),iParam=1,3)
|
|
! Read choice of exchange coefficient
|
|
read(1,*)
|
|
read(1,*) Cx_choice
|
|
|
|
write(*,*)'----------------------------------------------------------'
|
|
write(*,*)' parameters for w1-dependant exchange functional coefficient '
|
|
write(*,*)'----------------------------------------------------------'
|
|
call matout(3,1,aCC_w1)
|
|
write(*,*)
|
|
|
|
write(*,*)'----------------------------------------------------------'
|
|
write(*,*)' parameters for w2-dependant exchange functional coefficient '
|
|
write(*,*)'----------------------------------------------------------'
|
|
call matout(3,1,aCC_w2)
|
|
write(*,*)
|
|
|
|
! Close file with options
|
|
|
|
close(unit=1)
|
|
|
|
end subroutine read_options_dft
|