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fix homo and lumo

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This commit is contained in:
Pierre-Francois Loos 2020-09-15 11:18:24 +02:00
parent 2142a13bda
commit eb82dd2d67
6 changed files with 33 additions and 29 deletions
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6
input/dft
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@ -19,18 +19,18 @@
# Number of states in ensemble (nEns)
3
# occupation numbers of orbitals
1 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
1 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
1 1 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
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0
# Ensemble weights: wEns(1),...,wEns(nEns-1)
0.00 0.00
# Ncentered ? 0 for NO
1
0
# Parameters for CC weight-dependent exchange functional
0.420431 0.069097 -0.295049
0.135075 -0.00770826 -0.028057

2
src/eDFT/eDFT.f90
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@ -239,7 +239,7 @@ program eDFT
call cpu_time(start_KS)
call eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight(:),maxSCF,thresh,max_diis,guess_type, &
nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc,Ew,occnum,Cx_choice)
nBas,AO,dAO,S,T,V,Hc,ERI,X,ENuc,Ew,occnum,Cx_choice)
call cpu_time(end_KS)
t_KS = end_KS - start_KS

9
src/eDFT/eDFT_UKS.f90
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@ -1,5 +1,5 @@
subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,maxSCF,thresh,max_diis,guess_type, &
nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc,Ew,occnum,Cx_choice)
nBas,AO,dAO,S,T,V,Hc,ERI,X,ENuc,Ew,occnum,Cx_choice)
! Perform unrestricted Kohn-Sham calculation for ensembles
@ -22,7 +22,6 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weig
double precision,intent(in) :: AO(nBas,nGrid)
double precision,intent(in) :: dAO(ncart,nBas,nGrid)
integer,intent(in) :: nO(nspin),nV(nspin)
double precision,intent(in) :: S(nBas,nBas)
double precision,intent(in) :: T(nBas,nBas)
double precision,intent(in) :: V(nBas,nBas)
@ -372,17 +371,15 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weig
end do
!!!!!
! Compute final KS energy
call print_UKS(nBas,nO,eps,c,ENuc,ET,EV,EJ,Ex,Ec,Ew)
call print_UKS(nBas,nEns,occnum,wEns,eps,c,ENuc,ET,EV,EJ,Ex,Ec,Ew)
!------------------------------------------------------------------------
! Compute individual energies from ensemble energy
!------------------------------------------------------------------------
call unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas, &
AO,dAO,nO,nV,T,V,ERI,ENuc,eps,Pw,rhow,drhow,J,Fx,FxHF,Fc,P,rho,drho,Ew,E,Om,occnum,Cx_choice)
AO,dAO,T,V,ERI,ENuc,eps,Pw,rhow,drhow,J,Fx,FxHF,Fc,P,rho,drho,Ew,E,Om,occnum,Cx_choice)
end subroutine eDFT_UKS

37
src/eDFT/print_UKS.f90
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@ -1,12 +1,16 @@
subroutine print_UKS(nBas,nO,eps,c,ENuc,ET,EV,EJ,Ex,Ec,Ew)
subroutine print_UKS(nBas,nEns,occnum,wEns,eps,c,ENuc,ET,EV,EJ,Ex,Ec,Ew)
! Print one- and two-electron energies and other stuff for KS calculation
implicit none
include 'parameters.h'
! Input variables
integer,intent(in) :: nBas
integer,intent(in) :: nO(nspin)
integer,intent(in) :: nEns
double precision,intent(in) :: occnum(nBas,nspin,nEns)
double precision,intent(in) :: wEns(nEns)
double precision,intent(in) :: eps(nBas,nspin)
double precision,intent(in) :: c(nBas,nBas,nspin)
double precision,intent(in) :: ENuc
@ -17,30 +21,35 @@ subroutine print_UKS(nBas,nO,eps,c,ENuc,ET,EV,EJ,Ex,Ec,Ew)
double precision,intent(in) :: Ec(nsp)
double precision,intent(in) :: Ew
! Local variables
integer :: ispin
integer :: iEns
integer :: iBas
integer :: HOMO(nspin)
integer :: LUMO(nspin)
double precision :: Gap(nspin)
double precision :: nEl(nspin)
! Number of electrons in the ensemble
nEl(:) = 0d0
do ispin=1,nspin
do iEns=1,nEns
do iBas=1,nBas
nEl(ispin) = nEl(ispin) + wEns(iEns)*occnum(iBas,ispin,iEns)
end do
end do
end do
! HOMO and LUMO
do ispin=1,nspin
if(nO(ispin) > 0) then
HOMO(ispin) = nO(ispin)
HOMO(ispin) = ceiling(nEl(ispin))
LUMO(ispin) = HOMO(ispin) + 1
Gap(ispin) = eps(LUMO(ispin),ispin) - eps(HOMO(ispin),ispin)
else
HOMO(ispin) = 0
LUMO(ispin) = 0
Gap(ispin) = 0d0
end if
end do
! Dump results

3
src/eDFT/unrestricted_auxiliary_energy.f90
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@ -1,4 +1,4 @@
subroutine unrestricted_auxiliary_energy(nBas,nEns,nO,eps,Eaux,occnum)
subroutine unrestricted_auxiliary_energy(nBas,nEns,eps,Eaux,occnum)
! Compute the auxiliary KS energies
@ -10,7 +10,6 @@ subroutine unrestricted_auxiliary_energy(nBas,nEns,nO,eps,Eaux,occnum)
integer,intent(in) :: nBas
integer,intent(in) :: nEns
integer,intent(in) :: nO(nspin)
double precision,intent(in) :: eps(nBas,nspin)
double precision,intent(in) :: occnum(nBas,nspin,nEns)

5
src/eDFT/unrestricted_individual_energy.f90
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@ -1,5 +1,5 @@
subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,AO,dAO, &
nO,nV,T,V,ERI,ENuc,eps,Pw,rhow,drhow,J,Fx,FxHF,Fc,P,rho,drho,Ew,E,Om,occnum,Cx_choice)
T,V,ERI,ENuc,eps,Pw,rhow,drhow,J,Fx,FxHF,Fc,P,rho,drho,Ew,E,Om,occnum,Cx_choice)
! Compute unrestricted individual energies as well as excitation energies
@ -21,7 +21,6 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
double precision,intent(in) :: AO(nBas,nGrid)
double precision,intent(in) :: dAO(ncart,nBas,nGrid)
integer,intent(in) :: nO(nspin),nV(nspin)
double precision,intent(in) :: T(nBas,nBas)
double precision,intent(in) :: V(nBas,nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
@ -185,7 +184,7 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
! Compute auxiliary energies
!------------------------------------------------------------------------
call unrestricted_auxiliary_energy(nBas,nEns,nO,eps,Eaux,occnum)
call unrestricted_auxiliary_energy(nBas,nEns,eps,Eaux,occnum)
!------------------------------------------------------------------------
! Compute derivative discontinuities