mirror of
https://github.com/pfloos/quack
synced 2024-06-26 15:12:17 +02:00
fix probleme HOMO/LUMO
This commit is contained in:
parent
310f4ab132
commit
94a4a2937c
10
input/dft
10
input/dft
|
|
@ -13,16 +13,16 @@
|
|||
# GGA = 2: LYP,PBE
|
||||
# MGGA = 3:
|
||||
# Hybrid = 4: HF,B3LYP,PBE
|
||||
1 VWN5
|
||||
0 H
|
||||
# quadrature grid SG-n
|
||||
1
|
||||
# Number of states in ensemble (nEns)
|
||||
2
|
||||
# occupation numbers
|
||||
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
|
||||
1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
|
||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -31,9 +31,9 @@
|
|||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
# Ensemble weights: wEns(1),...,wEns(nEns-1)
|
||||
0.55 0.0 0.0
|
||||
1.0 0.0 0.0
|
||||
# Ncentered ?
|
||||
T
|
||||
F
|
||||
# Parameters for CC weight-dependent exchange functional
|
||||
4
|
||||
0.642674 -0.07818 -0.0280307 0.00144198
|
||||
|
|
|
|||
|
|
@ -29,11 +29,13 @@ subroutine print_UKS(nBas,nEns,occnum,Ov,wEns,eps,c,ENuc,ET,EV,EH,Ex,Ec,Ew,dipol
|
|||
integer :: ispin
|
||||
integer :: iEns
|
||||
integer :: iBas
|
||||
integer :: HOMO(nspin)
|
||||
integer :: LUMO(nspin)
|
||||
double precision :: Gap(nspin)
|
||||
double precision :: S_exact,S2_exact
|
||||
double precision :: S,S2
|
||||
integer :: iHOMOa,iHOMOb
|
||||
integer :: iLUMOa,iLUMOb
|
||||
double precision :: HOMOa,HOMOb,HOMO
|
||||
double precision :: LUMOa,LUMOb,LUMO
|
||||
double precision :: Gapa,Gapb,Gap
|
||||
! double precision :: S_exact,S2_exact
|
||||
! double precision :: S,S2
|
||||
|
||||
double precision :: nO(nspin)
|
||||
|
||||
|
|
@ -48,21 +50,34 @@ subroutine print_UKS(nBas,nEns,occnum,Ov,wEns,eps,c,ENuc,ET,EV,EH,Ex,Ec,Ew,dipol
|
|||
end do
|
||||
end do
|
||||
|
||||
print*,'nO = ',nO
|
||||
|
||||
! HOMO and LUMO
|
||||
|
||||
do ispin=1,nspin
|
||||
iHOMOa = ceiling(nO(1))
|
||||
iLUMOa = iHOMOa + 1
|
||||
|
||||
HOMO(ispin) = ceiling(nO(ispin))
|
||||
LUMO(ispin) = HOMO(ispin) + 1
|
||||
Gap(ispin) = eps(LUMO(ispin),ispin) - eps(HOMO(ispin),ispin)
|
||||
iHOMOb = ceiling(nO(2))
|
||||
iLUMOb = iHOMOb + 1
|
||||
|
||||
end do
|
||||
HOMOa = -huge(0d0)
|
||||
if(iHOMOa > 0) HOMOa = eps(iHOMOa,1)
|
||||
LUMOa = +huge(0d0)
|
||||
if(iLUMOa <= nBas) LUMOa = eps(iLUMOa,1)
|
||||
|
||||
HOMOb = -huge(0d0)
|
||||
if(iHOMOb > 0) HOMOb = eps(iHOMOb,2)
|
||||
LUMOb = +huge(0d0)
|
||||
if(iLUMOb <= nBas) LUMOb = eps(iLUMOb,1)
|
||||
|
||||
HOMO = max(HOMOa,HOMOb)
|
||||
LUMO = min(LUMOa,LUMOb)
|
||||
|
||||
Gapa = LUMOa - HOMOa
|
||||
Gapb = LUMOb - HOMOb
|
||||
Gap = LUMO - HOMO
|
||||
|
||||
! Spin comtamination
|
||||
|
||||
! S2_exact = dble(nO(1) - nO(2))/2d0*(dble(nO(1) - nO(2))/2d0 + 1d0)
|
||||
! S2_exact = (nO(1) - nO(2))/2d0*(nO(1) - nO(2))/2d0 + 1d0
|
||||
! S2 = S2_exact + nO(2) - sum(matmul(transpose(c(:,1:nO(1),1)),matmul(Ov,c(:,1:nO(2),2)))**2)
|
||||
|
||||
! S_exact = 0.5d0*dble(nO(1) - nO(2))
|
||||
|
|
@ -104,19 +119,23 @@ subroutine print_UKS(nBas,nEns,occnum,Ov,wEns,eps,c,ENuc,ET,EV,EH,Ex,Ec,Ew,dipol
|
|||
write(*,'(A40,1X,F16.10,A3)') ' Nuclear repulsion: ',ENuc,' au'
|
||||
write(*,'(A40,1X,F16.10,A3)') ' Kohn-Sham energy: ',Ew + ENuc,' au'
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
write(*,'(A40,F13.6,A3)') ' KS HOMO a energy:',eps(HOMO(1),1)*HatoeV,' eV'
|
||||
write(*,'(A40,F13.6,A3)') ' KS LUMO a energy:',eps(LUMO(1),1)*HatoeV,' eV'
|
||||
write(*,'(A40,F13.6,A3)') ' KS HOMOa-LUMOa gap:',Gap(1)*HatoeV,' eV'
|
||||
write(*,'(A40,F13.6,A3)') ' KS HOMO a energy:',HOMOa*HatoeV,' eV'
|
||||
write(*,'(A40,F13.6,A3)') ' KS LUMO a energy:',LUMOa*HatoeV,' eV'
|
||||
write(*,'(A40,F13.6,A3)') ' KS HOMOa-LUMOa gap:',Gapa*HatoeV,' eV'
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
write(*,'(A40,F13.6,A3)') ' KS HOMO b energy:',eps(HOMO(2),2)*HatoeV,' eV'
|
||||
write(*,'(A40,F13.6,A3)') ' KS LUMO b energy:',eps(LUMO(2),2)*HatoeV,' eV'
|
||||
write(*,'(A40,F13.6,A3)') ' KS HOMOb-LUMOb gap :',Gap(2)*HatoeV,' eV'
|
||||
write(*,'(A40,F13.6,A3)') ' KS HOMO b energy:',HOMOb*HatoeV,' eV'
|
||||
write(*,'(A40,F13.6,A3)') ' KS LUMO b energy:',LUMOb*HatoeV,' eV'
|
||||
write(*,'(A40,F13.6,A3)') ' KS HOMOb-LUMOb gap :',Gapb*HatoeV,' eV'
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
write(*,'(A40,1X,F16.6)') ' S (exact) :',2d0*S_exact + 1d0
|
||||
write(*,'(A40,1X,F16.6)') ' S :',2d0*S + 1d0
|
||||
write(*,'(A40,1X,F16.6)') ' <S**2> (exact) :',S2_exact
|
||||
write(*,'(A40,1X,F16.6)') ' <S**2> :',S2
|
||||
write(*,'(A40,F13.6,A3)') ' KS HOMO energy:',HOMO*HatoeV,' eV'
|
||||
write(*,'(A40,F13.6,A3)') ' KS LUMO energy:',LUMO*HatoeV,' eV'
|
||||
write(*,'(A40,F13.6,A3)') ' KS HOMO -LUMO gap :',Gap*HatoeV,' eV'
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
! write(*,'(A40,1X,F16.6)') ' S (exact) :',2d0*S_exact + 1d0
|
||||
! write(*,'(A40,1X,F16.6)') ' S :',2d0*S + 1d0
|
||||
! write(*,'(A40,1X,F16.6)') ' <S**2> (exact) :',S2_exact
|
||||
! write(*,'(A40,1X,F16.6)') ' <S**2> :',S2
|
||||
! write(*,'(A60)') '-------------------------------------------------'
|
||||
write(*,'(A45)') ' Dipole moment (Debye) '
|
||||
write(*,'(19X,4A10)') 'X','Y','Z','Tot.'
|
||||
write(*,'(19X,4F10.6)') (dipole(ixyz)*auToD,ixyz=1,ncart),norm2(dipole)*auToD
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user