mirror of
https://github.com/pfloos/quack
synced 2024-06-26 15:12:17 +02:00
CC modifs
This commit is contained in:
Clotilde Marut
parent
c90c95e03d
commit
c14f6c9aa1
18
input/dft
18
input/dft
|
|
@ -6,21 +6,21 @@
|
|||
# GGA = 2: B88,G96,PBE
|
||||
# MGGA = 3:
|
||||
# Hybrid = 4 HF,B3LYP,PBE
|
||||
1 S51
|
||||
1 CC-S51
|
||||
# correlation rung:
|
||||
# Hartree = 0: H
|
||||
# LDA = 1: PW92,VWN3,VWN5,eVWN5
|
||||
# GGA = 2: LYP,PBE
|
||||
# MGGA = 3:
|
||||
# Hybrid = 4: HF,B3LYP,PBE
|
||||
1 VWN5
|
||||
0 H
|
||||
# quadrature grid SG-n
|
||||
0
|
||||
1
|
||||
# Number of states in ensemble (nEns)
|
||||
2
|
||||
4
|
||||
# occupation numbers
|
||||
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 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
|
||||
|
||||
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
|
||||
|
|
@ -31,13 +31,13 @@
|
|||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
|
||||
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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)
|
||||
0.25 0.0 0.0
|
||||
1 0.0 0.0
|
||||
# Ncentered ?
|
||||
T
|
||||
# Parameters for CC weight-dependent exchange functional
|
||||
4
|
||||
0.0 0.0 0.0 0.0
|
||||
0.0 0.0 0.0 0.0
|
||||
0.642674 -0.07818 -0.0280307 0.00144198
|
||||
0.254939 -0.0893405 0.00765581 0.
|
||||
0.0 0.0 0.0 0.0
|
||||
# choice of UCC exchange coefficient : 1 for Cx1, 2 for Cx2, 3 for Cx1*Cx2
|
||||
1
|
||||
|
|
|
|||
|
|
@ -154,11 +154,19 @@ subroutine UCC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,wei
|
|||
do iEns=1,nEns
|
||||
do jEns=2,nEns
|
||||
|
||||
ExDD(iEns) = ExDD(iEns) + (Kronecker_delta(iEns,jEns) - wEns(jEns))*dExdw(jEns)
|
||||
! if (doNcentered) then
|
||||
|
||||
! ExDD(iEns) = ExDD(iEns) + (Kronecker_delta(iEns,jEns) - kappa(iEns)*wEns(jEns))*dExdw(jEns)
|
||||
|
||||
! else
|
||||
|
||||
ExDD(iEns) = ExDD(iEns) + (Kronecker_delta(iEns,jEns) - wEns(jEns))*dExdw(jEns)
|
||||
|
||||
! endif
|
||||
|
||||
end do
|
||||
end do
|
||||
|
||||
if(doNcentered) ExDD(:) = kappa(:)*ExDD(:)
|
||||
! if(doNcentered) ExDD(:) = kappa(:)*ExDD(:)
|
||||
|
||||
end subroutine UCC_lda_exchange_derivative_discontinuity
|
||||
|
|
|
|||
|
|
@ -1,4 +1,5 @@
|
|||
subroutine UCC_lda_exchange_individual_energy(nEns,wEns,nCC,aCC,nGrid,weight,rhow,Cx_choice,doNcentered,Ex)
|
||||
subroutine UCC_lda_exchange_individual_energy(nEns,wEns,nCC,aCC,nGrid,weight,rhow,rho,Cx_choice,doNcentered,kappa,LZx,Ex)
|
||||
|
||||
|
||||
! Compute the unrestricted version of the curvature-corrected exchange functional
|
||||
|
||||
|
|
@ -13,15 +14,17 @@ subroutine UCC_lda_exchange_individual_energy(nEns,wEns,nCC,aCC,nGrid,weight,rho
|
|||
double precision,intent(in) :: aCC(nCC,nEns-1)
|
||||
integer,intent(in) :: nGrid
|
||||
double precision,intent(in) :: weight(nGrid)
|
||||
double precision,intent(in) :: rhow(nGrid)
|
||||
double precision,intent(in) :: rhow(nGrid,nspin)
|
||||
double precision,intent(in) :: rho(nGrid,nspin,nEns)
|
||||
integer,intent(in) :: Cx_choice
|
||||
logical,intent(in) :: doNcentered
|
||||
|
||||
double precision,intent(in) :: kappa(nEns)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: iG
|
||||
double precision :: r
|
||||
double precision :: dedr
|
||||
integer :: iG,iEns,ispin
|
||||
double precision :: r,rI
|
||||
double precision :: e,dedr
|
||||
|
||||
double precision :: a1,b1,c1,d1,w1
|
||||
double precision :: a2,b2,c2,d2,w2
|
||||
|
|
@ -29,7 +32,7 @@ subroutine UCC_lda_exchange_individual_energy(nEns,wEns,nCC,aCC,nGrid,weight,rho
|
|||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: Ex
|
||||
double precision,intent(out) :: LZx(nspin,nEns), Ex(nspin,nEns)
|
||||
|
||||
! Defining enhancements factor for weight-dependent functionals
|
||||
|
||||
|
|
@ -96,19 +99,56 @@ subroutine UCC_lda_exchange_individual_energy(nEns,wEns,nCC,aCC,nGrid,weight,rho
|
|||
|
||||
! Compute LDA exchange matrix in the AO basis
|
||||
|
||||
Ex = 0d0
|
||||
Ex(:,:) = 0d0
|
||||
LZx(:,:) = 0d0
|
||||
|
||||
do iG=1,nGrid
|
||||
do ispin=1,nspin
|
||||
|
||||
r = max(0d0,rhow(iG))
|
||||
do iG=1,nGrid
|
||||
|
||||
if(r > threshold) then
|
||||
r = max(0d0,rhow(iG,ispin))
|
||||
|
||||
dedr = 1d0/3d0*Cx*r**(-2d0/3d0)
|
||||
if(doNcentered) then
|
||||
|
||||
if(r > threshold) then
|
||||
|
||||
e = Cx*r**(+1d0/3d0)
|
||||
dedr = 1d0/3d0*Cx*r**(-2d0/3d0)
|
||||
|
||||
Ex = Ex - weight(iG)*dedr*r*r
|
||||
do iEns=1,nEns
|
||||
|
||||
endif
|
||||
rI = max(0d0,rho(iG,ispin,iEns))
|
||||
|
||||
LZx(ispin,iEns) = LZx(ispin,iEns) - weight(iG)*kappa(iEns)*dedr*r*r
|
||||
|
||||
if(rI > threshold) Ex(ispin,iEns) = Ex(ispin,iEns) + weight(iG)*(kappa(iEns)*e+dedr*r)*rI
|
||||
|
||||
end do
|
||||
|
||||
endif
|
||||
|
||||
else
|
||||
|
||||
if(r > threshold) then
|
||||
|
||||
e = Cx*r**(+1d0/3d0)
|
||||
dedr = 1d0/3d0*Cx*r**(-2d0/3d0)
|
||||
|
||||
LZx(ispin,:) = LZx(ispin,:) - weight(iG)*dedr*r*r
|
||||
|
||||
do iEns=1,nEns
|
||||
|
||||
rI = max(0d0,rho(iG,ispin,iEns))
|
||||
|
||||
if(rI > threshold) Ex(ispin,iEns) = Ex(ispin,iEns) + weight(iG)*(e+dedr*r)*rI
|
||||
|
||||
end do
|
||||
|
||||
endif
|
||||
|
||||
endif
|
||||
|
||||
enddo
|
||||
|
||||
enddo
|
||||
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine US51_lda_exchange_individual_energy(nEns,nGrid,weight,rhow,rho,LZx,Ex)
|
||||
subroutine US51_lda_exchange_individual_energy(nEns,nGrid,weight,rhow,rho,doNcentered,kappa,LZx,Ex)
|
||||
|
||||
! Compute the restricted version of Slater's LDA exchange individual energy
|
||||
|
||||
|
|
@ -12,6 +12,8 @@ subroutine US51_lda_exchange_individual_energy(nEns,nGrid,weight,rhow,rho,LZx,Ex
|
|||
double precision,intent(in) :: weight(nGrid)
|
||||
double precision,intent(in) :: rhow(nGrid,nspin)
|
||||
double precision,intent(in) :: rho(nGrid,nspin,nEns)
|
||||
logical,intent(in) :: doNcentered
|
||||
double precision,intent(in) :: kappa(nEns)
|
||||
|
||||
! Local variables
|
||||
|
||||
|
|
@ -25,10 +27,10 @@ subroutine US51_lda_exchange_individual_energy(nEns,nGrid,weight,rhow,rho,LZx,Ex
|
|||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: LZx(nspin)
|
||||
double precision,intent(out) :: LZx(nspin,nEns)
|
||||
double precision,intent(out) :: Ex(nspin,nEns)
|
||||
|
||||
LZx(:) = 0d0
|
||||
LZx(:,:) = 0d0
|
||||
Ex(:,:) = 0d0
|
||||
|
||||
do ispin=1,nspin
|
||||
|
|
@ -37,22 +39,45 @@ subroutine US51_lda_exchange_individual_energy(nEns,nGrid,weight,rhow,rho,LZx,Ex
|
|||
|
||||
r = max(0d0,rhow(iG,ispin))
|
||||
|
||||
if(r > threshold) then
|
||||
|
||||
e = CxLSDA*r**(+1d0/3d0)
|
||||
dedr = 1d0/3d0*CxLSDA*r**(-2d0/3d0)
|
||||
|
||||
LZx(ispin) = LZx(ispin) - weight(iG)*dedr*r*r
|
||||
|
||||
do iEns=1,nEns
|
||||
|
||||
rI = max(0d0,rho(iG,ispin,iEns))
|
||||
|
||||
if(rI > threshold) Ex(ispin,iEns) = Ex(ispin,iEns) + weight(iG)*(e+dedr*r)*rI
|
||||
|
||||
end do
|
||||
|
||||
endif
|
||||
! if(doNcentered) then
|
||||
|
||||
! if(r > threshold) then
|
||||
|
||||
! e = CxLSDA*r**(+1d0/3d0)
|
||||
! dedr = 1d0/3d0*CxLSDA*r**(-2d0/3d0)
|
||||
|
||||
! do iEns=1,nEns
|
||||
|
||||
! rI = max(0d0,rho(iG,ispin,iEns))
|
||||
|
||||
! LZx(ispin,iEns) = LZx(ispin,iEns) - weight(iG)*kappa(iEns)*dedr*r*r
|
||||
|
||||
! if(rI > threshold) Ex(ispin,iEns) = Ex(ispin,iEns) + weight(iG)*(kappa(iEns)*e+dedr*r)*rI
|
||||
|
||||
! end do
|
||||
|
||||
! endif
|
||||
|
||||
! else
|
||||
|
||||
if(r > threshold) then
|
||||
|
||||
e = CxLSDA*r**(+1d0/3d0)
|
||||
dedr = 1d0/3d0*CxLSDA*r**(-2d0/3d0)
|
||||
|
||||
LZx(ispin,:) = LZx(ispin,:) - weight(iG)*dedr*r*r
|
||||
|
||||
do iEns=1,nEns
|
||||
|
||||
rI = max(0d0,rho(iG,ispin,iEns))
|
||||
|
||||
if(rI > threshold) Ex(ispin,iEns) = Ex(ispin,iEns) + weight(iG)*(e+dedr*r)*rI
|
||||
|
||||
end do
|
||||
|
||||
endif
|
||||
|
||||
! endif
|
||||
|
||||
enddo
|
||||
|
||||
|
|
|
|||
|
|
@ -46,14 +46,14 @@ subroutine print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EH,Ex,Ec,Eaux
|
|||
! Individual energies
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
write(*,'(A60)') ' INDIVIDUAL TOTAL ENERGIES'
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
do iEns=1,nEns
|
||||
write(*,'(A40,I2,A2,F16.10,A3)') ' Individual energy state ',iEns,': ',E(iEns) + ENuc,' au'
|
||||
end do
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
write(*,*)
|
||||
! write(*,'(A60)') '-------------------------------------------------'
|
||||
! write(*,'(A60)') ' INDIVIDUAL TOTAL ENERGIES'
|
||||
! write(*,'(A60)') '-------------------------------------------------'
|
||||
! do iEns=1,nEns
|
||||
! write(*,'(A40,I2,A2,F16.10,A3)') ' Individual energy state ',iEns,': ',E(iEns) + ENuc,' au'
|
||||
! end do
|
||||
! write(*,'(A60)') '-------------------------------------------------'
|
||||
! write(*,*)
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Kinetic energy
|
||||
|
|
@ -153,32 +153,32 @@ subroutine print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EH,Ex,Ec,Eaux
|
|||
! Total Energy and IP and EA
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
write(*,'(A60)') ' ENERGY DIFFERENCES FROM AUXILIARY ENERGIES '
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
! write(*,'(A60)') '-------------------------------------------------'
|
||||
! write(*,'(A60)') ' ENERGY DIFFERENCES FROM AUXILIARY ENERGIES '
|
||||
! write(*,'(A60)') '-------------------------------------------------'
|
||||
|
||||
do iEns=2,nEns
|
||||
write(*,'(A40,I2,A1,F16.10,A3)') ' Energy difference 1 -> ',iEns,':',Omaux(iEns)+OmxDD(iEns)+OmcDD(iEns),' au'
|
||||
write(*,*)
|
||||
write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',Omaux(iEns), ' au'
|
||||
write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(iEns), ' au'
|
||||
write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(iEns), ' au'
|
||||
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxDD(iEns)+OmcDD(iEns), ' au'
|
||||
write(*,*)
|
||||
! do iEns=2,nEns
|
||||
! write(*,'(A40,I2,A1,F16.10,A3)') ' Energy difference 1 -> ',iEns,':',Omaux(iEns)+OmxDD(iEns)+OmcDD(iEns),' au'
|
||||
! write(*,*)
|
||||
! write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',Omaux(iEns), ' au'
|
||||
! write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(iEns), ' au'
|
||||
! write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(iEns), ' au'
|
||||
! write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',OmxDD(iEns)+OmcDD(iEns), ' au'
|
||||
! write(*,*)
|
||||
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
! write(*,'(A60)') '-------------------------------------------------'
|
||||
|
||||
write(*,'(A40,I2,A1,F16.10,A3)') ' Energy difference 1 -> ',iEns,':',(Omaux(iEns)+OmxDD(iEns)+OmcDD(iEns))*HaToeV,' eV'
|
||||
write(*,*)
|
||||
write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',Omaux(iEns)*HaToeV, ' eV'
|
||||
write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(iEns)*HaToeV, ' eV'
|
||||
write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(iEns)*HaToeV, ' eV'
|
||||
write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',(OmxDD(iEns)+OmcDD(iEns))*HaToeV,' eV'
|
||||
write(*,*)
|
||||
end do
|
||||
! write(*,'(A40,I2,A1,F16.10,A3)') ' Energy difference 1 -> ',iEns,':',(Omaux(iEns)+OmxDD(iEns)+OmcDD(iEns))*HaToeV,' eV'
|
||||
! write(*,*)
|
||||
! write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',Omaux(iEns)*HaToeV, ' eV'
|
||||
! write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(iEns)*HaToeV, ' eV'
|
||||
! write(*,'(A44, F16.10,A3)') ' c ensemble derivative : ',OmcDD(iEns)*HaToeV, ' eV'
|
||||
! write(*,'(A44, F16.10,A3)') ' xc ensemble derivative : ',(OmxDD(iEns)+OmcDD(iEns))*HaToeV,' eV'
|
||||
! write(*,*)
|
||||
! end do
|
||||
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
write(*,*)
|
||||
! write(*,'(A60)') '-------------------------------------------------'
|
||||
! write(*,*)
|
||||
|
||||
write(*,'(A60)') '-------------------------------------------------'
|
||||
write(*,'(A60)') ' ENERGY DIFFERENCES FROM INDIVIDUAL ENERGIES '
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
subroutine unrestricted_exchange_individual_energy(rung,DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas, &
|
||||
ERI,Pw,rhow,drhow,P,rho,drho,Cx_choice,doNcentered,LZx,Ex)
|
||||
ERI,Pw,rhow,drhow,P,rho,drho,Cx_choice,doNcentered,kappa,LZx,Ex)
|
||||
|
||||
! Compute the exchange individual energy
|
||||
|
||||
|
|
@ -27,10 +27,11 @@ subroutine unrestricted_exchange_individual_energy(rung,DFA,LDA_centered,nEns,wE
|
|||
double precision,intent(in) :: drho(ncart,nGrid,nspin,nEns)
|
||||
integer,intent(in) :: Cx_choice
|
||||
logical,intent(in) :: doNcentered
|
||||
double precision,intent(in) :: kappa(nEns)
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: LZx(nspin)
|
||||
double precision,intent(out) :: LZx(nspin,nEns)
|
||||
double precision,intent(out) :: Ex(nspin,nEns)
|
||||
|
||||
select case (rung)
|
||||
|
|
@ -46,7 +47,7 @@ subroutine unrestricted_exchange_individual_energy(rung,DFA,LDA_centered,nEns,wE
|
|||
case(1)
|
||||
|
||||
call unrestricted_lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,&
|
||||
rhow,rho,Cx_choice,doNcentered,LZx,Ex)
|
||||
rhow,rho,Cx_choice,doNcentered,kappa,LZx,Ex)
|
||||
|
||||
! GGA functionals
|
||||
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
subroutine unrestricted_hartree_individual_energy(nBas,nEns,Pw,P,ERI,LZH,EH)
|
||||
subroutine unrestricted_hartree_individual_energy(nBas,nEns,Pw,P,ERI,doNcentered,kappa,LZH,EH)
|
||||
|
||||
! Compute the hartree contribution to the individual energies
|
||||
|
||||
|
|
@ -12,6 +12,9 @@ subroutine unrestricted_hartree_individual_energy(nBas,nEns,Pw,P,ERI,LZH,EH)
|
|||
double precision,intent(in) :: Pw(nBas,nBas,nspin)
|
||||
double precision,intent(in) :: P(nBas,nBas,nspin,nEns)
|
||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||
double precision,intent(in) :: kappa(nEns)
|
||||
logical,intent(in) :: doNcentered
|
||||
|
||||
|
||||
! Local variables
|
||||
|
||||
|
|
@ -23,28 +26,47 @@ subroutine unrestricted_hartree_individual_energy(nBas,nEns,Pw,P,ERI,LZH,EH)
|
|||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: LZH(nsp)
|
||||
double precision,intent(out) :: LZH(nsp,nEns)
|
||||
double precision,intent(out) :: EH(nsp,nEns)
|
||||
|
||||
! Compute HF exchange matrix
|
||||
|
||||
allocate(J(nBas,nBas,nspin))
|
||||
|
||||
LZH(:,:) = 0.d0
|
||||
EH(:,:) = 0.d0
|
||||
|
||||
do ispin=1,nspin
|
||||
call unrestricted_hartree_potential(nBas,Pw(:,:,ispin),ERI,J(:,:,ispin))
|
||||
end do
|
||||
|
||||
LZH(1) = - 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,1),J(:,:,1)))
|
||||
LZH(2) = - 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,1),J(:,:,2))) &
|
||||
- 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,2),J(:,:,1)))
|
||||
LZH(3) = - 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,2),J(:,:,2)))
|
||||
|
||||
do iEns=1,nEns
|
||||
|
||||
EH(1,iEns) = trace_matrix(nBas,matmul(P(:,:,1,iEns),J(:,:,1)))
|
||||
EH(2,iEns) = trace_matrix(nBas,matmul(P(:,:,1,iEns),J(:,:,2))) &
|
||||
+ trace_matrix(nBas,matmul(P(:,:,2,iEns),J(:,:,1)))
|
||||
EH(3,iEns) = trace_matrix(nBas,matmul(P(:,:,2,iEns),J(:,:,2)))
|
||||
! if(doNcentered) then
|
||||
|
||||
! LZH(1,iEns) = - 0.5d0*kappa(iEns)*kappa(iEns)*trace_matrix(nBas,matmul(Pw(:,:,1),J(:,:,1)))
|
||||
! LZH(2,iEns) = - 0.5d0*kappa(iEns)*kappa(iEns)*trace_matrix(nBas,matmul(Pw(:,:,1),J(:,:,2))) &
|
||||
! - 0.5d0*kappa(iEns)*kappa(iEns)*trace_matrix(nBas,matmul(Pw(:,:,2),J(:,:,1)))
|
||||
! LZH(3,iEns) = - 0.5d0*kappa(iEns)*trace_matrix(nBas,matmul(Pw(:,:,2),J(:,:,2)))
|
||||
|
||||
! EH(1,iEns) = kappa(iEns)*trace_matrix(nBas,matmul(P(:,:,1,iEns),J(:,:,1)))
|
||||
! EH(2,iEns) = kappa(iEns)*trace_matrix(nBas,matmul(P(:,:,1,iEns),J(:,:,2))) &
|
||||
! + kappa(iEns)*trace_matrix(nBas,matmul(P(:,:,2,iEns),J(:,:,1)))
|
||||
! EH(3,iEns) = kappa(iEns)*trace_matrix(nBas,matmul(P(:,:,2,iEns),J(:,:,2)))
|
||||
|
||||
! else
|
||||
|
||||
LZH(1,iEns) = - 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,1),J(:,:,1)))
|
||||
LZH(2,iEns) = - 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,1),J(:,:,2))) &
|
||||
- 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,2),J(:,:,1)))
|
||||
LZH(3,iEns) = - 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,2),J(:,:,2)))
|
||||
|
||||
EH(1,iEns) = trace_matrix(nBas,matmul(P(:,:,1,iEns),J(:,:,1)))
|
||||
EH(2,iEns) = trace_matrix(nBas,matmul(P(:,:,1,iEns),J(:,:,2))) &
|
||||
+ trace_matrix(nBas,matmul(P(:,:,2,iEns),J(:,:,1)))
|
||||
EH(3,iEns) = trace_matrix(nBas,matmul(P(:,:,2,iEns),J(:,:,2)))
|
||||
|
||||
! endif
|
||||
|
||||
end do
|
||||
|
||||
|
|
|
|||
|
|
@ -52,8 +52,8 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
|
|||
double precision :: EH(nsp,nEns)
|
||||
double precision :: Ex(nspin,nEns)
|
||||
double precision :: Ec(nsp,nEns)
|
||||
double precision :: LZH(nsp)
|
||||
double precision :: LZx(nspin)
|
||||
double precision :: LZH(nsp,nEns)
|
||||
double precision :: LZx(nspin,nEns)
|
||||
double precision :: LZc(nsp)
|
||||
double precision :: Eaux(nspin,nEns)
|
||||
|
||||
|
|
@ -116,18 +116,18 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
|
|||
! Individual Hartree energy
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
LZH(:) = 0d0
|
||||
LZH(:,:) = 0d0
|
||||
EH(:,:) = 0d0
|
||||
call unrestricted_hartree_individual_energy(nBas,nEns,Pw,P,ERI,LZH,EH)
|
||||
call unrestricted_hartree_individual_energy(nBas,nEns,Pw,P,ERI,doNcentered,kappa,LZH,EH)
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Individual exchange energy
|
||||
!------------------------------------------------------------------------
|
||||
|
||||
LZx(:) = 0d0
|
||||
LZx(:,:) = 0d0
|
||||
Ex(:,:) = 0d0
|
||||
call unrestricted_exchange_individual_energy(x_rung,x_DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,ERI, &
|
||||
Pw,rhow,drhow,P,rho,drho,Cx_choice,doNcentered,LZx,Ex)
|
||||
Pw,rhow,drhow,P,rho,drho,Cx_choice,doNcentered,kappa,LZx,Ex)
|
||||
|
||||
!------------------------------------------------------------------------
|
||||
! Individual correlation energy
|
||||
|
|
@ -161,9 +161,21 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
|
|||
|
||||
do iEns=1,nEns
|
||||
E(iEns) = sum(Eaux(:,iEns)) &
|
||||
+ sum(LZH(:)) + sum(LZx(:)) + sum(LZc(:)) &
|
||||
+ sum(LZH(:,iEns)) + sum(LZx(:,iEns)) + sum(LZc(:)) &
|
||||
+ sum(ExDD(:,iEns)) + sum(EcDD(:,iEns))
|
||||
end do
|
||||
|
||||
!E(2) = (1.d0/2.d0)*(E(2))
|
||||
|
||||
|
||||
! print*,'test shift =',(1.d0+wEns(2)/2.d0)*(sum(Eaux(:,2)) + sum(LZH(:,2)) &
|
||||
! + sum(LZx(:,2)) + sum(LZc(:)))+(1.d0-kappa(2)*wEns(2))*(sum(Eaux(:,1))&
|
||||
! +sum(LZH(:,1)) + sum(LZx(:,1)) + sum(LZc(:)))
|
||||
|
||||
! print*,'test=',(1.d0+wEns(2)/2.d0)*(sum(Eaux(:,2)))+(1.d0-kappa(2)*wEns(2))*(sum(Eaux(:,1))&
|
||||
! )
|
||||
|
||||
! print*, 'ensemble energy=',Ew
|
||||
|
||||
! Alternative way of calculating individual energies
|
||||
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
subroutine unrestricted_lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,rhow,&
|
||||
rho,Cx_choice,doNcentered,LZx,Ex)
|
||||
rho,Cx_choice,doNcentered,kappa,LZx,Ex)
|
||||
|
||||
! Compute LDA exchange energy for individual states
|
||||
|
||||
|
|
@ -20,11 +20,11 @@ subroutine unrestricted_lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEn
|
|||
double precision,intent(in) :: rho(nGrid,nspin,nEns)
|
||||
integer,intent(in) :: Cx_choice
|
||||
logical,intent(in) :: doNcentered
|
||||
|
||||
double precision,intent(in) :: kappa(nEns)
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision :: LZx(nspin)
|
||||
double precision :: LZx(nspin,nEns)
|
||||
double precision :: Ex(nspin,nEns)
|
||||
|
||||
! Select correlation functional
|
||||
|
|
@ -33,12 +33,12 @@ subroutine unrestricted_lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEn
|
|||
|
||||
case (1)
|
||||
|
||||
call US51_lda_exchange_individual_energy(nEns,nGrid,weight,rhow,rho,LZx,Ex)
|
||||
call US51_lda_exchange_individual_energy(nEns,nGrid,weight,rhow,rho,doNcentered,kappa,LZx,Ex)
|
||||
|
||||
case (2)
|
||||
|
||||
call UCC_lda_exchange_individual_energy(nEns,wEns,nCC,aCC,nGrid,weight,rhow,rho, &
|
||||
Cx_choice,doNcentered,LZx,Ex)
|
||||
Cx_choice,doNcentered,kappa,LZx,Ex)
|
||||
|
||||
case default
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user