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modifications for the parameters of the weight-dependent functionnals

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This commit is contained in:
Clotilde Marut 2020-07-02 18:49:42 +02:00
parent c081a2664a
commit 09d3b39e63
11 changed files with 63 additions and 41 deletions
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18
src/eDFT/UCC_lda_exchange_derivative_discontinuity.f90
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@ -1,4 +1,4 @@
subroutine UCC_lda_exchange_derivative_discontinuity(nEns,wEns,nGrid,weight,rhow,ExDD)
subroutine UCC_lda_exchange_derivative_discontinuity(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rhow,ExDD)
! Compute the unrestricted version of the curvature-corrected exchange ensemble derivative
@ -9,6 +9,8 @@ subroutine UCC_lda_exchange_derivative_discontinuity(nEns,wEns,nGrid,weight,rhow
integer,intent(in) :: nEns
double precision,intent(in) :: wEns(nEns)
double precision,intent(in) :: aCC_w1(3)
double precision,intent(in) :: aCC_w2(3)
integer,intent(in) :: nGrid
double precision,intent(in) :: weight(nGrid)
double precision,intent(in) :: rhow(nGrid)
@ -59,15 +61,17 @@ subroutine UCC_lda_exchange_derivative_discontinuity(nEns,wEns,nGrid,weight,rhow
! Parameters for He N -> N-1
a1 = 0.420243d0
b1 = 0.0700561d0
c1 = -0.288301d0
a1 = aCC_w1(1)
b1 = aCC_w1(2)
c1 = aCC_w1(3)
! Parameters for He N -> N+1
a2 = 0.135068d0
b2 = -0.00774769d0
c2 = -0.0278205d0
a2 = aCC_w2(1)
b2 = aCC_w2(2)
c2 = aCC_w2(3)
! Cx coefficient for unrestricted Slater LDA exchange

15
src/eDFT/UCC_lda_exchange_individual_energy.f90
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@ -1,4 +1,4 @@
subroutine UCC_lda_exchange_individual_energy(nEns,wEns,nGrid,weight,rhow,rho,Ex)
subroutine UCC_lda_exchange_individual_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rhow,rho,Ex)
! Compute the unrestricted version of the curvature-corrected exchange functional
@ -9,6 +9,7 @@ subroutine UCC_lda_exchange_individual_energy(nEns,wEns,nGrid,weight,rhow,rho,Ex
integer,intent(in) :: nEns
double precision,intent(in) :: wEns(nEns)
integer,intent(in) :: nGrid
double precision,intent(in) :: weight(nGrid)
double precision,intent(in) :: rhow(nGrid)
@ -54,15 +55,15 @@ subroutine UCC_lda_exchange_individual_energy(nEns,wEns,nGrid,weight,rhow,rho,Ex
! Parameters for He N -> N-1
a1 = 0.420243d0
b1 = 0.0700561d0
c1 = -0.288301d0
a1 = aCC_w1(1)
b1 = aCC_w1(2)
c1 = aCC_w1(3)
! Parameters for He N -> N+1
a2 = 0.135068d0
b2 = -0.00774769d0
c2 = -0.0278205d0
a2 = aCC_w2(1)
b2 = aCC_w2(2)
c2 = aCC_w2(3)
! Cx coefficient for unrestricted Slater LDA exchange

16
src/eDFT/UCC_lda_exchange_potential.f90
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@ -1,4 +1,4 @@
subroutine UCC_lda_exchange_potential(nEns,wEns,nGrid,weight,nBas,AO,rho,Fx)
subroutine UCC_lda_exchange_potential(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,AO,rho,Fx)
! Compute the unrestricted version of the curvature-corrected exchange potential
@ -9,6 +9,8 @@ subroutine UCC_lda_exchange_potential(nEns,wEns,nGrid,weight,nBas,AO,rho,Fx)
integer,intent(in) :: nEns
double precision,intent(in) :: wEns(nEns)
double precision,intent(in) :: aCC_w1(3)
double precision,intent(in) :: aCC_w2(3)
integer,intent(in) :: nGrid
double precision,intent(in) :: weight(nGrid)
integer,intent(in) :: nBas
@ -54,15 +56,15 @@ subroutine UCC_lda_exchange_potential(nEns,wEns,nGrid,weight,nBas,AO,rho,Fx)
! Parameters for He N -> N-1
a1 = 0.420243d0
b1 = 0.0700561d0
c1 = -0.288301d0
a1 = aCC_w1(1)
b1 = aCC_w1(2)
c1 = aCC_w1(3)
! Parameters for He N -> N+1
a2 = 0.135068d0
b2 = -0.00774769d0
c2 = -0.0278205d0
a2 = aCC_w2(1)
b2 = aCC_w2(2)
c2 = aCC_w2(3)
! Cx coefficient for unrestricted Slater LDA exchange

4
src/eDFT/eDFT_UKS.f90
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@ -238,7 +238,7 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weig
! Compute exchange potential
do ispin=1,nspin
call exchange_potential(x_rung,x_DFA,LDA_centered,nEns,wEns(:),nGrid,weight(:),nBas,Pw(:,:,ispin),ERI(:,:,:,:), &
call exchange_potential(x_rung,x_DFA,LDA_centered,nEns,wEns(:),aCC_w1,aCC_w2,nGrid,weight(:),nBas,Pw(:,:,ispin),ERI(:,:,:,:), &
AO(:,:),dAO(:,:,:),rhow(:,ispin),drhow(:,:,ispin),Fx(:,:,ispin),FxHF(:,:,ispin))
end do
@ -366,7 +366,7 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weig
! Compute individual energies from ensemble energy
!------------------------------------------------------------------------
call unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,nGrid,weight,nBas, &
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)
end subroutine eDFT_UKS

6
src/eDFT/exchange_derivative_discontinuity.f90
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@ -1,4 +1,4 @@
subroutine exchange_derivative_discontinuity(rung,DFA,nEns,wEns,nGrid,weight,rhow,drhow,ExDD)
subroutine exchange_derivative_discontinuity(rung,DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rhow,drhow,ExDD)
! Compute the exchange part of the derivative discontinuity
@ -11,6 +11,8 @@ subroutine exchange_derivative_discontinuity(rung,DFA,nEns,wEns,nGrid,weight,rho
character(len=12),intent(in) :: DFA
integer,intent(in) :: nEns
double precision,intent(in) :: wEns(nEns)
double precision,intent(in) :: aCC_w1(3)
double precision,intent(in) :: aCC_w2(3)
integer,intent(in) :: nGrid
double precision,intent(in) :: weight(nGrid)
double precision,intent(in) :: rhow(nGrid)
@ -35,7 +37,7 @@ subroutine exchange_derivative_discontinuity(rung,DFA,nEns,wEns,nGrid,weight,rho
case(1)
call lda_exchange_derivative_discontinuity(DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),ExDD(:))
call lda_exchange_derivative_discontinuity(DFA,nEns,wEns(:),aCC_w1,aCC_w2,nGrid,weight(:),rhow(:),ExDD(:))
! GGA functionals

6
src/eDFT/exchange_individual_energy.f90
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@ -1,4 +1,4 @@
subroutine exchange_individual_energy(rung,DFA,LDA_centered,nEns,wEns,nGrid,weight,nBas, &
subroutine exchange_individual_energy(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas, &
ERI,Pw,P,rhow,drhow,rho,drho,Ex)
! Compute the exchange individual energy
@ -13,6 +13,8 @@ subroutine exchange_individual_energy(rung,DFA,LDA_centered,nEns,wEns,nGrid,weig
logical,intent(in) :: LDA_centered
integer,intent(in) :: nEns
double precision,intent(in) :: wEns(nEns)
double precision,intent(in) :: aCC_w1(3)
double precision,intent(in) :: aCC_w2(3)
integer,intent(in) :: nGrid
double precision,intent(in) :: weight(nGrid)
integer,intent(in) :: nBas
@ -46,7 +48,7 @@ subroutine exchange_individual_energy(rung,DFA,LDA_centered,nEns,wEns,nGrid,weig
case(1)
call lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,nGrid,weight,rhow,rho,ExLDA)
call lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rhow,rho,ExLDA)
Ex = ExLDA

6
src/eDFT/exchange_potential.f90
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@ -1,4 +1,4 @@
subroutine exchange_potential(rung,DFA,LDA_centered,nEns,wEns,nGrid,weight,nBas,P,ERI,AO,dAO,rho,drho,Fx,FxHF)
subroutine exchange_potential(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,P,ERI,AO,dAO,rho,drho,Fx,FxHF)
! Compute the exchange potential
@ -12,6 +12,8 @@ subroutine exchange_potential(rung,DFA,LDA_centered,nEns,wEns,nGrid,weight,nBas,
logical,intent(in) :: LDA_centered
integer,intent(in) :: nEns
double precision,intent(in) :: wEns(nEns)
double precision,intent(in) :: aCC_w1(3)
double precision,intent(in) :: aCC_w2(3)
integer,intent(in) :: nGrid
double precision,intent(in) :: weight(nGrid)
integer,intent(in) :: nBas
@ -45,7 +47,7 @@ subroutine exchange_potential(rung,DFA,LDA_centered,nEns,wEns,nGrid,weight,nBas,
case(1)
call lda_exchange_potential(DFA,LDA_centered,nEns,wEns,nGrid,weight,nBas,AO,rho,Fx)
call lda_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,AO,rho,Fx)
! GGA functionals

9
src/eDFT/lda_exchange_derivative_discontinuity.f90
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@ -1,4 +1,4 @@
subroutine lda_exchange_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,ExDD)
subroutine lda_exchange_derivative_discontinuity(DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rhow,ExDD)
! Compute the exchange LDA part of the derivative discontinuity
@ -10,6 +10,9 @@ subroutine lda_exchange_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow
character(len=12),intent(in) :: DFA
integer,intent(in) :: nEns
double precision,intent(in) :: wEns(nEns)
double precision,intent(in) :: aCC_w1(3)
double precision,intent(in) :: aCC_w2(3)
integer,intent(in) :: nGrid
double precision,intent(in) :: weight(nGrid)
double precision,intent(in) :: rhow(nGrid)
@ -39,11 +42,11 @@ subroutine lda_exchange_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow
case ('RCC')
call RCC_lda_exchange_derivative_discontinuity(nEns,wEns,nGrid,weight(:),rhow(:),ExDD(:))
call RCC_lda_exchange_derivative_discontinuity(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight(:),rhow(:),ExDD(:))
case ('UCC')
call UCC_lda_exchange_derivative_discontinuity(nEns,wEns,nGrid,weight(:),rhow(:),ExDD(:))
call UCC_lda_exchange_derivative_discontinuity(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight(:),rhow(:),ExDD(:))
case default

6
src/eDFT/lda_exchange_individual_energy.f90
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@ -1,4 +1,4 @@
subroutine lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,nGrid,weight,rhow,rho,Ex)
subroutine lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rhow,rho,Ex)
! Compute LDA exchange energy for individual states
@ -11,6 +11,8 @@ subroutine lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,nGrid,weigh
character(len=12),intent(in) :: DFA
integer,intent(in) :: nEns
double precision,intent(in) :: wEns(nEns)
double precision,intent(in) :: aCC_w1(3)
double precision,intent(in) :: aCC_w2(3)
integer,intent(in) :: nGrid
double precision,intent(in) :: weight(nGrid)
double precision,intent(in) :: rhow(nGrid)
@ -42,7 +44,7 @@ subroutine lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,nGrid,weigh
case ('UCC')
call UCC_lda_exchange_individual_energy(nEns,wEns,nGrid,weight(:),rhow(:),rho(:),Ex)
call UCC_lda_exchange_individual_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight(:),rhow(:),rho(:),Ex)
case default

8
src/eDFT/lda_exchange_potential.f90
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@ -1,4 +1,4 @@
subroutine lda_exchange_potential(DFA,LDA_centered,nEns,wEns,nGrid,weight,nBas,AO,rho,Fx)
subroutine lda_exchange_potential(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,AO,rho,Fx)
! Select LDA correlation potential
@ -12,6 +12,8 @@ subroutine lda_exchange_potential(DFA,LDA_centered,nEns,wEns,nGrid,weight,nBas,A
character(len=12),intent(in) :: DFA
integer,intent(in) :: nEns
double precision,intent(in) :: wEns(nEns)
double precision,intent(in) :: aCC_w1(3)
double precision,intent(in) :: aCC_w2(3)
integer,intent(in) :: nGrid
double precision,intent(in) :: weight(nGrid)
integer,intent(in) :: nBas
@ -40,11 +42,11 @@ subroutine lda_exchange_potential(DFA,LDA_centered,nEns,wEns,nGrid,weight,nBas,A
case ('RCC')
call RCC_lda_exchange_potential(nEns,wEns,nGrid,weight,nBas,AO,rho,Fx)
call RCC_lda_exchange_potential(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,AO,rho,Fx)
case ('UCC')
call UCC_lda_exchange_potential(nEns,wEns,nGrid,weight,nBas,AO,rho,Fx)
call UCC_lda_exchange_potential(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,AO,rho,Fx)
case default

8
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,nGrid,weight,nBas,AO,dAO, &
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)
! Compute unrestricted individual energies as well as excitation energies
@ -13,6 +13,8 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
logical,intent(in) :: LDA_centered
integer,intent(in) :: nEns
double precision,intent(in) :: wEns(nEns)
double precision,intent(in) :: aCC_w1(3)
double precision,intent(in) :: aCC_w2(3)
integer,intent(in) :: nGrid
double precision,intent(in) :: weight(nGrid)
integer,intent(in) :: nBas
@ -116,7 +118,7 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
do iEns=1,nEns
do ispin=1,nspin
call exchange_individual_energy(x_rung,x_DFA,LDA_centered,nEns,wEns,nGrid,weight,nBas,ERI, &
call exchange_individual_energy(x_rung,x_DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,ERI, &
Pw(:,:,ispin),P(:,:,ispin,iEns),rhow(:,ispin),drhow(:,:,ispin), &
rho(:,ispin,iEns),drho(:,:,ispin,iEns),Ex(ispin,iEns))
end do
@ -143,7 +145,7 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
do ispin=1,nspin
call exchange_derivative_discontinuity(x_rung,x_DFA,nEns,wEns,nGrid,weight, &
call exchange_derivative_discontinuity(x_rung,x_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight, &
rhow(:,ispin),drhow(:,:,ispin),ExDD(ispin,:))
end do