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removing aCC_w

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Pierre-Francois Loos 2021-11-29 13:21:45 +01:00
parent ed05965399
commit 851ac5eb46
10 changed files with 38 additions and 38 deletions
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8
input/dft
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@ -19,11 +19,11 @@
# Number of states in ensemble (nEns) # Number of states in ensemble (nEns)
2 2
# occupation numbers # 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0

2
src/eDFT/UVWN5_lda_correlation_individual_energy.f90
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@ -177,7 +177,7 @@ subroutine UVWN5_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcent
decdr = 0d0 decdr = 0d0
if(ra > threshold) decdr = decdr + decdra if(ra > threshold) decdr = decdr + decdra
! if(rb > threshold) decdr = decdr + decdrb if(rb > threshold) decdr = decdr + decdrb
Ecrr(2) = Ecrr(2) - weight(iG)*decdr*r*r Ecrr(2) = Ecrr(2) - weight(iG)*decdr*r*r

10
src/eDFT/unrestricted_exchange_derivative_discontinuity.f90
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@ -1,4 +1,4 @@
subroutine unrestricted_exchange_derivative_discontinuity(rung,DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rhow,drhow,& subroutine unrestricted_exchange_derivative_discontinuity(rung,DFA,nEns,wEns,nCC,aCC,nGrid,weight,rhow,drhow,&
Cx_choice,doNcentered,kappa,ExDD) Cx_choice,doNcentered,kappa,ExDD)
! Compute the exchange part of the derivative discontinuity ! Compute the exchange part of the derivative discontinuity
@ -12,8 +12,8 @@ subroutine unrestricted_exchange_derivative_discontinuity(rung,DFA,nEns,wEns,aCC
integer,intent(in) :: DFA integer,intent(in) :: DFA
integer,intent(in) :: nEns integer,intent(in) :: nEns
double precision,intent(in) :: wEns(nEns) double precision,intent(in) :: wEns(nEns)
double precision,intent(in) :: aCC_w1(3) integer,intent(in) :: nCC
double precision,intent(in) :: aCC_w2(3) double precision,intent(in) :: aCC(nCC,nEns-1)
integer,intent(in) :: nGrid integer,intent(in) :: nGrid
double precision,intent(in) :: weight(nGrid) double precision,intent(in) :: weight(nGrid)
double precision,intent(in) :: rhow(nGrid) double precision,intent(in) :: rhow(nGrid)
@ -41,7 +41,7 @@ subroutine unrestricted_exchange_derivative_discontinuity(rung,DFA,nEns,wEns,aCC
case(1) case(1)
call unrestricted_lda_exchange_derivative_discontinuity(DFA,nEns,wEns(:),aCC_w1,aCC_w2,nGrid,weight(:),& call unrestricted_lda_exchange_derivative_discontinuity(DFA,nEns,wEns(:),nCC,aCC,nGrid,weight(:),&
rhow(:),Cx_choice,doNcentered,kappa,ExDD(:)) rhow(:),Cx_choice,doNcentered,kappa,ExDD(:))
! GGA functionals ! GGA functionals
@ -59,7 +59,7 @@ subroutine unrestricted_exchange_derivative_discontinuity(rung,DFA,nEns,wEns,aCC
case(4) case(4)
call unrestricted_hybrid_exchange_derivative_discontinuity(DFA,nEns,wEns(:),aCC_w1,aCC_w2,nGrid,weight(:),& call unrestricted_hybrid_exchange_derivative_discontinuity(DFA,nEns,wEns(:),nCC,aCC,nGrid,weight(:),&
rhow(:),Cx_choice,doNcentered,kappa,ExDD(:)) rhow(:),Cx_choice,doNcentered,kappa,ExDD(:))
end select end select

8
src/eDFT/unrestricted_exchange_individual_energy.f90
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@ -1,4 +1,4 @@
subroutine unrestricted_exchange_individual_energy(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas, & subroutine unrestricted_exchange_individual_energy(rung,DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas, &
ERI,Pw,P,rhow,drhow,rho,drho,Cx_choice,doNcentered,kappa,Ex) ERI,Pw,P,rhow,drhow,rho,drho,Cx_choice,doNcentered,kappa,Ex)
! Compute the exchange individual energy ! Compute the exchange individual energy
@ -13,8 +13,8 @@ subroutine unrestricted_exchange_individual_energy(rung,DFA,LDA_centered,nEns,wE
logical,intent(in) :: LDA_centered logical,intent(in) :: LDA_centered
integer,intent(in) :: nEns integer,intent(in) :: nEns
double precision,intent(in) :: wEns(nEns) double precision,intent(in) :: wEns(nEns)
double precision,intent(in) :: aCC_w1(3) integer,intent(in) :: nCC
double precision,intent(in) :: aCC_w2(3) double precision,intent(in) :: aCC(nCC,nEns-1)
integer,intent(in) :: nGrid integer,intent(in) :: nGrid
double precision,intent(in) :: weight(nGrid) double precision,intent(in) :: weight(nGrid)
integer,intent(in) :: nBas integer,intent(in) :: nBas
@ -45,7 +45,7 @@ subroutine unrestricted_exchange_individual_energy(rung,DFA,LDA_centered,nEns,wE
case(1) case(1)
call unrestricted_lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,& call unrestricted_lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,&
rhow,rho,Cx_choice,doNcentered,kappa,Ex) rhow,rho,Cx_choice,doNcentered,kappa,Ex)
! GGA functionals ! GGA functionals

6
src/eDFT/unrestricted_hybrid_exchange_derivative_discontinuity.f90
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@ -1,4 +1,4 @@
subroutine unrestricted_hybrid_exchange_derivative_discontinuity(DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rhow,& subroutine unrestricted_hybrid_exchange_derivative_discontinuity(DFA,nEns,wEns,nCC,aCC,nGrid,weight,rhow,&
Cx_choice,doNcentered,kappa,ExDD) Cx_choice,doNcentered,kappa,ExDD)
! Compute the exchange part of the derivative discontinuity for hybrid functionals ! Compute the exchange part of the derivative discontinuity for hybrid functionals
@ -11,8 +11,8 @@ subroutine unrestricted_hybrid_exchange_derivative_discontinuity(DFA,nEns,wEns,a
integer,intent(in) :: DFA integer,intent(in) :: DFA
integer,intent(in) :: nEns integer,intent(in) :: nEns
double precision,intent(in) :: wEns(nEns) double precision,intent(in) :: wEns(nEns)
double precision,intent(in) :: aCC_w1(3) integer,intent(in) :: nCC
double precision,intent(in) :: aCC_w2(3) double precision,intent(in) :: aCC(nCC,nEns-1)
integer,intent(in) :: nGrid integer,intent(in) :: nGrid
double precision,intent(in) :: weight(nGrid) double precision,intent(in) :: weight(nGrid)

8
src/eDFT/unrestricted_hybrid_exchange_energy.f90
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@ -1,4 +1,4 @@
subroutine unrestricted_hybrid_exchange_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,P,FxHF, & subroutine unrestricted_hybrid_exchange_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,P,FxHF, &
rho,drho,Ex,Cx_choice) rho,drho,Ex,Cx_choice)
! Compute the exchange energy for hybrid functionals ! Compute the exchange energy for hybrid functionals
@ -12,8 +12,8 @@ subroutine unrestricted_hybrid_exchange_energy(DFA,LDA_centered,nEns,wEns,aCC_w1
logical,intent(in) :: LDA_centered logical,intent(in) :: LDA_centered
integer,intent(in) :: nEns integer,intent(in) :: nEns
double precision,intent(in) :: wEns(nEns) double precision,intent(in) :: wEns(nEns)
double precision,intent(in) :: aCC_w1(3) integer,intent(in) :: nCC
double precision,intent(in) :: aCC_w2(3) double precision,intent(in) :: aCC(nCC,nEns-1)
integer,intent(in) :: nGrid integer,intent(in) :: nGrid
double precision,intent(in) :: weight(nGrid) double precision,intent(in) :: weight(nGrid)
integer,intent(in) :: nBas integer,intent(in) :: nBas
@ -43,7 +43,7 @@ subroutine unrestricted_hybrid_exchange_energy(DFA,LDA_centered,nEns,wEns,aCC_w1
a0 = 0.20d0 a0 = 0.20d0
aX = 0.72d0 aX = 0.72d0
call unrestricted_lda_exchange_energy(1,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,& call unrestricted_lda_exchange_energy(1,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,&
rho,ExLDA,Cx_choice) rho,ExLDA,Cx_choice)
call unrestricted_gga_exchange_energy(2,nEns,wEns,nGrid,weight,rho,drho,ExGGA) call unrestricted_gga_exchange_energy(2,nEns,wEns,nGrid,weight,rho,drho,ExGGA)
call unrestricted_fock_exchange_energy(nBas,P,FxHF,ExHF) call unrestricted_fock_exchange_energy(nBas,P,FxHF,ExHF)

8
src/eDFT/unrestricted_hybrid_exchange_potential.f90
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@ -1,4 +1,4 @@
subroutine unrestricted_hybrid_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,P, & subroutine unrestricted_hybrid_exchange_potential(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,P, &
ERI,AO,dAO,rho,drho,Fx,FxHF,Cx_choice) ERI,AO,dAO,rho,drho,Fx,FxHF,Cx_choice)
! Compute the exchange potential for hybrid functionals ! Compute the exchange potential for hybrid functionals
@ -12,8 +12,8 @@ subroutine unrestricted_hybrid_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC
logical,intent(in) :: LDA_centered logical,intent(in) :: LDA_centered
integer,intent(in) :: nEns integer,intent(in) :: nEns
double precision,intent(in) :: wEns(nEns) double precision,intent(in) :: wEns(nEns)
double precision,intent(in) :: aCC_w1(3) integer,intent(in) :: nCC
double precision,intent(in) :: aCC_w2(3) double precision,intent(in) :: aCC(nCC,nEns-1)
integer,intent(in) :: nGrid integer,intent(in) :: nGrid
double precision,intent(in) :: weight(nGrid) double precision,intent(in) :: weight(nGrid)
integer,intent(in) :: nBas integer,intent(in) :: nBas
@ -50,7 +50,7 @@ subroutine unrestricted_hybrid_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC
a0 = 0.20d0 a0 = 0.20d0
aX = 0.72d0 aX = 0.72d0
call unrestricted_lda_exchange_potential(1,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight, & call unrestricted_lda_exchange_potential(1,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight, &
nBas,AO,rho,FxLDA,Cx_choice) nBas,AO,rho,FxLDA,Cx_choice)
call unrestricted_gga_exchange_potential(2,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,FxGGA) call unrestricted_gga_exchange_potential(2,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,FxGGA)
call unrestricted_fock_exchange_potential(nBas,P,ERI,FxHF) call unrestricted_fock_exchange_potential(nBas,P,ERI,FxHF)

10
src/eDFT/unrestricted_individual_energy.f90
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@ -1,4 +1,4 @@
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, & subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,dAO, &
T,V,ERI,ENuc,eps,Pw,rhow,drhow,J,Fx,FxHF,Fc,P,rho,drho,Ew,E,Om,occnum,& T,V,ERI,ENuc,eps,Pw,rhow,drhow,J,Fx,FxHF,Fc,P,rho,drho,Ew,E,Om,occnum,&
Cx_choice,doNcentered) Cx_choice,doNcentered)
@ -14,8 +14,8 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
logical,intent(in) :: LDA_centered logical,intent(in) :: LDA_centered
integer,intent(in) :: nEns integer,intent(in) :: nEns
double precision,intent(in) :: wEns(nEns) double precision,intent(in) :: wEns(nEns)
double precision,intent(in) :: aCC_w1(3) integer,intent(in) :: nCC
double precision,intent(in) :: aCC_w2(3) double precision,intent(in) :: aCC(nCC,nEns-1)
integer,intent(in) :: nGrid integer,intent(in) :: nGrid
double precision,intent(in) :: weight(nGrid) double precision,intent(in) :: weight(nGrid)
integer,intent(in) :: nBas integer,intent(in) :: nBas
@ -156,7 +156,7 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
do iEns=1,nEns do iEns=1,nEns
do ispin=1,nspin do ispin=1,nspin
call unrestricted_exchange_individual_energy(x_rung,x_DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,ERI, & call unrestricted_exchange_individual_energy(x_rung,x_DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,ERI, &
Pw(:,:,ispin),P(:,:,ispin,iEns),rhow(:,ispin),drhow(:,:,ispin), & Pw(:,:,ispin),P(:,:,ispin,iEns),rhow(:,ispin),drhow(:,:,ispin), &
rho(:,ispin,iEns),drho(:,:,ispin,iEns),Cx_choice,doNcentered,kappa(iEns), & rho(:,ispin,iEns),drho(:,:,ispin,iEns),Cx_choice,doNcentered,kappa(iEns), &
Ex(ispin,iEns)) Ex(ispin,iEns))
@ -185,7 +185,7 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
do ispin=1,nspin do ispin=1,nspin
call unrestricted_exchange_derivative_discontinuity(x_rung,x_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight, & call unrestricted_exchange_derivative_discontinuity(x_rung,x_DFA,nEns,wEns,nCC,aCC,nGrid,weight, &
rhow(:,ispin),drhow(:,:,ispin),Cx_choice,doNcentered,kappa,ExDD(ispin,:)) rhow(:,ispin),drhow(:,:,ispin),Cx_choice,doNcentered,kappa,ExDD(ispin,:))
end do end do

8
src/eDFT/unrestricted_lda_exchange_derivative_discontinuity.f90
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@ -1,4 +1,4 @@
subroutine unrestricted_lda_exchange_derivative_discontinuity(DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rhow,& subroutine unrestricted_lda_exchange_derivative_discontinuity(DFA,nEns,wEns,nCC,aCC,nGrid,weight,rhow,&
Cx_choice,doNcentered,kappa,ExDD) Cx_choice,doNcentered,kappa,ExDD)
! Compute the exchange LDA part of the derivative discontinuity ! Compute the exchange LDA part of the derivative discontinuity
@ -11,8 +11,8 @@ subroutine unrestricted_lda_exchange_derivative_discontinuity(DFA,nEns,wEns,aCC_
integer,intent(in) :: DFA integer,intent(in) :: DFA
integer,intent(in) :: nEns integer,intent(in) :: nEns
double precision,intent(in) :: wEns(nEns) double precision,intent(in) :: wEns(nEns)
double precision,intent(in) :: aCC_w1(3) integer,intent(in) :: nCC
double precision,intent(in) :: aCC_w2(3) double precision,intent(in) :: aCC(nCC,nEns-1)
integer,intent(in) :: nGrid integer,intent(in) :: nGrid
double precision,intent(in) :: weight(nGrid) double precision,intent(in) :: weight(nGrid)
@ -38,7 +38,7 @@ subroutine unrestricted_lda_exchange_derivative_discontinuity(DFA,nEns,wEns,aCC_
case (2) case (2)
call UCC_lda_exchange_derivative_discontinuity(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight(:),rhow(:),& call UCC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,weight(:),rhow(:),&
Cx_choice,doNcentered,kappa,ExDD(:)) Cx_choice,doNcentered,kappa,ExDD(:))
case default case default

8
src/eDFT/unrestricted_lda_exchange_individual_energy.f90
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@ -1,4 +1,4 @@
subroutine unrestricted_lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rhow,rho,& subroutine unrestricted_lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,rhow,rho,&
Cx_choice,doNcentered,kappa,Ex) Cx_choice,doNcentered,kappa,Ex)
! Compute LDA exchange energy for individual states ! Compute LDA exchange energy for individual states
@ -12,8 +12,8 @@ subroutine unrestricted_lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEn
integer,intent(in) :: DFA integer,intent(in) :: DFA
integer,intent(in) :: nEns integer,intent(in) :: nEns
double precision,intent(in) :: wEns(nEns) double precision,intent(in) :: wEns(nEns)
double precision,intent(in) :: aCC_w1(3) integer,intent(in) :: nCC
double precision,intent(in) :: aCC_w2(3) double precision,intent(in) :: aCC(nCC,nEns-1)
integer,intent(in) :: nGrid integer,intent(in) :: nGrid
double precision,intent(in) :: weight(nGrid) double precision,intent(in) :: weight(nGrid)
double precision,intent(in) :: rhow(nGrid) double precision,intent(in) :: rhow(nGrid)
@ -37,7 +37,7 @@ subroutine unrestricted_lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEn
case (2) case (2)
call UCC_lda_exchange_individual_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rhow,rho,& call UCC_lda_exchange_individual_energy(nEns,wEns,nCC,aCC,nGrid,weight,rhow,rho,&
Cx_choice,doNcentered,kappa,Ex) Cx_choice,doNcentered,kappa,Ex)
case default case default