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mirror of https://github.com/pfloos/quack synced 2024-12-25 13:53:41 +01:00
QuAcK/src/eDFT/read_options_dft.f90

428 lines
8.2 KiB
Fortran

subroutine read_options_dft(nBas,method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,nCC,aCC, &
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 :: iCC
character(len=1) :: answer
double precision,allocatable :: nEl(:)
character(len=12) :: x_func
character(len=12) :: c_func
! Output variables
character(len=8),intent(out) :: method
integer,intent(out) :: x_rung,c_rung
integer,intent(out) :: x_DFA,c_DFA
integer,intent(out) :: SGn
integer,intent(out) :: nEns
logical,intent(out) :: doNcentered
double precision,intent(out) :: wEns(maxEns)
integer,intent(out) :: nCC
double precision,intent(out) :: aCC(maxCC,maxEns-1)
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 = 'eDFT-UKS'
x_rung = 1
c_rung = 1
x_DFA = 1
c_DFA = 1
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_func
select case (x_rung) ! exchange functionals
case (0) ! Hartree
select case (x_func)
case ('H')
x_DFA = 1
case default
call print_warning('!!! Hartree exchange functional not available !!!')
stop
end select
case (1) ! LDA
select case (x_func)
case ('S51')
x_DFA = 1
case ('CC-S51')
x_DFA = 2
case default
call print_warning('!!! LDA exchange functional not available !!!')
stop
end select
case (2) ! GGA
select case (x_func)
case ('G96')
x_DFA = 1
case ('B88')
x_DFA = 2
case ('PBE')
x_DFA = 3
case default
call print_warning('!!! GGA exchange functional not available !!!')
stop
end select
case (3) ! MGGA
select case (x_func)
case default
call print_warning('!!! MGGA exchange functional not available !!!')
stop
end select
case (4) ! Hybrid
select case (x_func)
case ('HF')
x_DFA = 1
case ('B3LYP')
x_DFA = 2
case ('BHHLYP')
x_DFA = 3
case ('PBE')
x_DFA = 4
case default
call print_warning('!!! Hybrid exchange functional not available !!!')
stop
end select
case default
call print_warning('!!! Exchange rung not available !!!')
stop
end select
! Select rung for exchange
write(*,*)
write(*,*) '*******************************************************************'
write(*,*) '* Exchange rung *'
write(*,*) '*******************************************************************'
call select_rung(x_rung,x_func)
!------------------------------------------!
! CORRELATION: read rung of Jacob's ladder !
!------------------------------------------!
read(1,*)
read(1,*)
read(1,*)
read(1,*)
read(1,*)
read(1,*)
read(1,*) c_rung,c_func
select case (c_rung) ! correlation functionals
case (0) ! Hartree
select case (c_func)
case ('H')
c_DFA = 1
case default
call print_warning('!!! Hartree correlation functional not available !!!')
stop
end select
case (1) ! LDA
select case (c_func)
case ('W38')
c_DFA = 1
case ('PW92')
c_DFA = 2
case ('VWN3')
c_DFA = 3
case ('VWN5')
c_DFA = 4
case ('eVWN5')
c_DFA = 5
case default
call print_warning('!!! LDA correlation functional not available !!!')
stop
end select
case (2) ! GGA
select case (c_func)
case ('LYP')
c_DFA = 1
case ('PBE')
c_DFA = 2
case default
call print_warning('!!! GGA correlation functional not available !!!')
stop
end select
case (3) ! MGGA
select case (c_func)
case default
call print_warning('!!! MGGA correlation functional not available !!!')
stop
end select
case (4) ! Hybrid
select case (c_func)
case ('HF')
c_DFA = 1
case ('B3LYP')
c_DFA = 2
case ('BHHLYP')
c_DFA = 3
case ('PBE')
c_DFA = 4
case default
call print_warning('!!! Hybrid correlation functional not available !!!')
stop
end select
case default
call print_warning('!!! Correlation rung not available !!!')
stop
end select
! Select rung for correlation
write(*,*)
write(*,*) '*******************************************************************'
write(*,*) '* Correlation rung *'
write(*,*) '*******************************************************************'
call select_rung(c_rung,c_func)
! 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,maxEns
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(maxEns))
nEl(:) = 0d0
do iEns=1,maxEns
do iBas=1,nBas
nEl(iEns) = nEl(iEns) + occnum(iBas,1,iEns) + occnum(iBas,2,iEns)
end do
end do
doNcentered = .false.
read(1,*)
read(1,*) (wEns(iEns),iEns=2,nEns)
read(1,*)
read(1,*) answer
if(answer == 'T') doNcentered = .true.
wEns(1) = 1d0
do iEns=2,nEns
wEns(1) = wEns(1) - wEns(iEns)
end do
if (doNcentered) then
do iEns=2,nEns
if(nEl(iEns) > 0d0) then
wEns(iEns) = (nEl(1)/nEl(iEns))*wEns(iEns)
else
wEns(iENs) = 0d0
end if
end do
end if
write(*,*)'----------------------------------------------------------'
write(*,*)' Ensemble weights '
write(*,*)'----------------------------------------------------------'
call matout(nEns,1,wEns)
write(*,*)
! Read parameters for weight-dependent functional
read(1,*)
read(1,*) nCC
do iEns=2,maxEns
read(1,*) (aCC(iCC,iEns-1),iCC=1,nCC)
end do
! Read choice of exchange coefficient
read(1,*)
read(1,*) Cx_choice
write(*,*)'----------------------------------------------------------'
write(*,*)' Parameters for weight-dependent exchange functional '
do iEns=2,maxEns
write(*,*)'----------------------------------------------------------'
write(*,'(A10,I2,A2)') ' State ',iEns,':'
write(*,*)'----------------------------------------------------------'
write(*,*)
call matout(nCC,1,acc(:,iEns-1))
write(*,*)
end do
write(*,*)
! Close file with options
close(unit=1)
end subroutine read_options_dft