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problem print HOMO/LUMO

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This commit is contained in:
Pierre-Francois Loos 2022-01-06 10:23:48 +01:00
parent 3ecf94bbc9
commit 310f4ab132
3 changed files with 50 additions and 35 deletions
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8
input/methods
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@ -1,5 +1,5 @@
# RHF UHF KS MOM # RHF UHF KS MOM
T F F F F F T F
# MP2* MP3 MP2-F12 # MP2* MP3 MP2-F12
F F F F F F
# CCD pCCD DCD CCSD CCSD(T) # CCD pCCD DCD CCSD CCSD(T)
@ -11,11 +11,11 @@
# RPA* RPAx* crRPA ppRPA # RPA* RPAx* crRPA ppRPA
F F F F F F F F
# G0F2* evGF2* qsGF2* G0F3 evGF3 # G0F2* evGF2* qsGF2* G0F3 evGF3
T F F F F F F F F F
# G0W0* evGW* qsGW* ufG0W0 ufGW # G0W0* evGW* qsGW* ufG0W0 ufGW
T F F F F F F F F F
# G0T0 evGT qsGT # G0T0 evGT qsGT
T F F F F F
# MCMP2 # MCMP2
F F
# * unrestricted version available # * unrestricted version available

2
src/eDFT/eDFT_UKS.f90
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@ -367,7 +367,7 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,max
! Compute final KS energy ! Compute final KS energy
call dipole_moment(nBas,Pw(:,:,1)+Pw(:,:,2),nNuc,ZNuc,rNuc,dipole_int,dipole) call dipole_moment(nBas,Pw(:,:,1)+Pw(:,:,2),nNuc,ZNuc,rNuc,dipole_int,dipole)
call print_UKS(nBas,nEns,nO,S,wEns,eKS,c,ENuc,ET,EV,EH,Ex,Ec,Ew,dipole) call print_UKS(nBas,nEns,occnum,S,wEns,eKS,c,ENuc,ET,EV,EH,Ex,Ec,Ew,dipole)
! Compute Vxc for post-HF calculations ! Compute Vxc for post-HF calculations

75
src/eDFT/print_UKS.f90
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@ -1,4 +1,4 @@
subroutine print_UKS(nBas,nEns,nO,Ov,wEns,eps,c,ENuc,ET,EV,EH,Ex,Ec,Ew,dipole) subroutine print_UKS(nBas,nEns,occnum,Ov,wEns,eps,c,ENuc,ET,EV,EH,Ex,Ec,Ew,dipole)
! Print one- and two-electron energies and other stuff for KS calculation ! Print one- and two-electron energies and other stuff for KS calculation
@ -7,39 +7,54 @@ subroutine print_UKS(nBas,nEns,nO,Ov,wEns,eps,c,ENuc,ET,EV,EH,Ex,Ec,Ew,dipole)
! Input variables ! Input variables
integer,intent(in) :: nBas integer,intent(in) :: nBas
integer,intent(in) :: nEns integer,intent(in) :: nEns
integer,intent(in) :: nO(nspin) double precision,intent(in) :: occnum(nBas,nspin,nEns)
double precision,intent(in) :: Ov(nBas,nBas) double precision,intent(in) :: Ov(nBas,nBas)
double precision,intent(in) :: wEns(nEns) double precision,intent(in) :: wEns(nEns)
double precision,intent(in) :: eps(nBas,nspin) double precision,intent(in) :: eps(nBas,nspin)
double precision,intent(in) :: c(nBas,nBas,nspin) double precision,intent(in) :: c(nBas,nBas,nspin)
double precision,intent(in) :: ENuc double precision,intent(in) :: ENuc
double precision,intent(in) :: ET(nspin) double precision,intent(in) :: ET(nspin)
double precision,intent(in) :: EV(nspin) double precision,intent(in) :: EV(nspin)
double precision,intent(in) :: EH(nsp) double precision,intent(in) :: EH(nsp)
double precision,intent(in) :: Ex(nspin) double precision,intent(in) :: Ex(nspin)
double precision,intent(in) :: Ec(nsp) double precision,intent(in) :: Ec(nsp)
double precision,intent(in) :: Ew double precision,intent(in) :: Ew
double precision,intent(in) :: dipole(ncart) double precision,intent(in) :: dipole(ncart)
! Local variables ! Local variables
integer :: ixyz integer :: ixyz
integer :: ispin integer :: ispin
integer :: iEns integer :: iEns
integer :: iBas integer :: iBas
integer :: HOMO(nspin) integer :: HOMO(nspin)
integer :: LUMO(nspin) integer :: LUMO(nspin)
double precision :: Gap(nspin) double precision :: Gap(nspin)
double precision :: S_exact,S2_exact double precision :: S_exact,S2_exact
double precision :: S,S2 double precision :: S,S2
double precision :: nO(nspin)
! Compute the number of spin-up and spin-down electrons
nO(:) = 0d0
do ispin=1,nspin
do iEns=1,nEns
do iBas=1,nBas
nO(ispin) = nO(ispin) + wEns(iEns)*occnum(iBas,ispin,iEns)
end do
end do
end do
print*,'nO = ',nO
! HOMO and LUMO ! HOMO and LUMO
do ispin=1,nspin do ispin=1,nspin
HOMO(ispin) = nO(ispin) HOMO(ispin) = ceiling(nO(ispin))
LUMO(ispin) = HOMO(ispin) + 1 LUMO(ispin) = HOMO(ispin) + 1
Gap(ispin) = eps(LUMO(ispin),ispin) - eps(HOMO(ispin),ispin) Gap(ispin) = eps(LUMO(ispin),ispin) - eps(HOMO(ispin),ispin)
@ -47,11 +62,11 @@ subroutine print_UKS(nBas,nEns,nO,Ov,wEns,eps,c,ENuc,ET,EV,EH,Ex,Ec,Ew,dipole)
! Spin comtamination ! Spin comtamination
S2_exact = dble(nO(1) - nO(2))/2d0*(dble(nO(1) - nO(2))/2d0 + 1d0) ! S2_exact = dble(nO(1) - nO(2))/2d0*(dble(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) ! 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)) ! S_exact = 0.5d0*dble(nO(1) - nO(2))
S = -0.5d0 + 0.5d0*sqrt(1d0 + 4d0*S2) ! S = -0.5d0 + 0.5d0*sqrt(1d0 + 4d0*S2)
! Dump results ! Dump results