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Merge branch 'master' of https://github.com/pfloos/QuAcK

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EnzoMonino 2022-02-07 10:47:03 +01:00
commit 60e12c091a
12 changed files with 70 additions and 30 deletions
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18
input/dft
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@ -6,24 +6,24 @@
# GGA = 2: B88,G96,PBE
# MGGA = 3:
# Hybrid = 4 HF,B3LYP,PBE
1 S51
1 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
1 VWN5
# quadrature grid SG-n
1
# Number of states in ensemble (nEns)
2
4
# occupation numbers
1 1 1 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
1 1 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
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 1 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
1 1 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
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
@ -36,8 +36,8 @@
F
# Parameters for CC weight-dependent exchange functional
4
0.642674 -0.07818 -0.0280307 0.00144198
0.254939 -0.0893405 0.00765581 0.
-0.718713,-0.133321,0.226288,-0.250718
-0.525899,0.687216,-0.13866,-0.0226579
0.0 0.0 0.0 0.0
# choice of UCC exchange coefficient : 1 for Cx1, 2 for Cx2, 3 for Cx1*Cx2
1

2
mol/h2.xyz
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@ -1,4 +1,4 @@
2
H 0. 0. 0.
H 0. 0. 0.741

13
src/eDFT/CC_lda_exchange_derivative_discontinuity.f90
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@ -1,4 +1,6 @@
subroutine CC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,weight,rhow,Cx_choice,doNcentered,ExDD)
subroutine CC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,weight,rhow,Cx_choice,&
doNcentered,kappa,ExDD)
! Compute the unrestricted version of the curvature-corrected exchange ensemble derivative
@ -16,6 +18,7 @@ subroutine CC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,weig
double precision,intent(in) :: rhow(nGrid)
integer,intent(in) :: Cx_choice
logical,intent(in) :: doNcentered
double precision,intent(in) :: kappa(nEns)
! Local variables
@ -153,7 +156,13 @@ subroutine CC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,weig
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)
end if
end do
end do

3
src/eDFT/UKS.f90
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@ -352,6 +352,9 @@ subroutine UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,maxSCF,t
end do
write(*,*)'------------------------------------------------------------------------------------------'
! print*,'Ensemble energy:',Ew + ENuc,'au'
!------------------------------------------------------------------------
! End of SCF loop
!------------------------------------------------------------------------

9
src/eDFT/exchange_derivative_discontinuity.f90
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@ -1,5 +1,5 @@
subroutine exchange_derivative_discontinuity(rung,DFA,nEns,wEns,nCC,aCC,nGrid,weight,rhow,drhow,&
Cx_choice,doNcentered,ExDD)
Cx_choice,doNcentered,kappa,ExDD)
! Compute the exchange part of the derivative discontinuity
@ -20,11 +20,12 @@ subroutine exchange_derivative_discontinuity(rung,DFA,nEns,wEns,nCC,aCC,nGrid,we
double precision,intent(in) :: drhow(ncart,nGrid)
integer,intent(in) :: Cx_choice
logical,intent(in) :: doNcentered
double precision,intent(in) :: kappa(nEns)
! Local variables
!Local variables
! Output variables
!Output variables
double precision,intent(out) :: ExDD(nEns)
@ -41,7 +42,7 @@ subroutine exchange_derivative_discontinuity(rung,DFA,nEns,wEns,nCC,aCC,nGrid,we
case(1)
call lda_exchange_derivative_discontinuity(DFA,nEns,wEns(:),nCC,aCC,nGrid,weight(:),&
rhow(:),Cx_choice,doNcentered,ExDD(:))
rhow(:),Cx_choice,doNcentered,kappa,ExDD(:))
! GGA functionals
case(2)

2
src/eDFT/exchange_energy.f90
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@ -49,7 +49,7 @@ subroutine exchange_energy(rung,DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,
case(2)
call gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex)
call gga_exchange_energy(DFA,nEns,wEns,nCC,aCC,nGrid,weight,rho,drho,Cx_choice,Ex)
! MGGA functionals

3
src/eDFT/exchange_potential.f90
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@ -59,7 +59,8 @@ subroutine exchange_potential(rung,DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weig
case(2)
call gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
call gga_exchange_potential(DFA,nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,dAO,rho,drho,&
Cx_choice,Fx)
! MGGA functionals

11
src/eDFT/gga_exchange_energy.f90
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@ -1,4 +1,4 @@
subroutine gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex)
subroutine gga_exchange_energy(DFA,nEns,wEns,nCC,aCC,nGrid,weight,rho,drho,Cx_choice,Ex)
! Select GGA exchange functional for energy calculation
@ -11,11 +11,15 @@ subroutine gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex)
integer,intent(in) :: DFA
integer,intent(in) :: nEns
double precision,intent(in) :: wEns(nEns)
integer,intent(in) :: nCC
double precision,intent(in) :: aCC(nCC,nEns-1)
integer,intent(in) :: nGrid
double precision,intent(in) :: weight(nGrid)
double precision,intent(in) :: rho(nGrid)
integer,intent(in) :: Cx_choice
double precision,intent(in) :: drho(ncart,nGrid)
! Output variables
double precision :: Ex
@ -34,6 +38,11 @@ subroutine gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex)
call PBE_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
case (4)
call CC_B88_gga_exchange_energy(nEns,wEns,nCC,aCC,nGrid,weight,rho,drho,&
Cx_choice,Ex)
case default
call print_warning('!!! GGA exchange energy not available !!!')

11
src/eDFT/gga_exchange_potential.f90
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@ -1,4 +1,5 @@
subroutine gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
subroutine gga_exchange_potential(DFA,nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,dAO,&
rho,drho,Cx_choice,Fx)
! Select GGA exchange functional for potential calculation
@ -10,6 +11,8 @@ subroutine gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drh
integer,intent(in) :: DFA
integer,intent(in) :: nEns
double precision,intent(in) :: wEns(nEns)
integer,intent(in) :: nCC
double precision,intent(in) :: aCC(nCC,nEns-1)
integer,intent(in) :: nGrid
double precision,intent(in) :: weight(nGrid)
integer,intent(in) :: nBas
@ -17,6 +20,7 @@ subroutine gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drh
double precision,intent(in) :: dAO(3,nBas,nGrid)
double precision,intent(in) :: rho(nGrid)
double precision,intent(in) :: drho(3,nGrid)
integer,intent(in) :: Cx_choice
! Output variables
@ -38,6 +42,11 @@ subroutine gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drh
call PBE_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
case (4)
call CC_B88_gga_exchange_potential(nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,dAO,rho,drho,&
Cx_choice,Fx)
case default
call print_warning('!!! GGA exchange potential not available !!!')

17
src/eDFT/individual_energy.f90
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@ -150,21 +150,22 @@ subroutine individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,nC
do ispin=1,nspin
call exchange_derivative_discontinuity(x_rung,x_DFA,nEns,wEns,nCC,aCC,nGrid,weight, &
rhow(:,ispin),drhow(:,:,ispin),Cx_choice,doNcentered,ExDD(ispin,:))
rhow(:,ispin),drhow(:,:,ispin),Cx_choice,&
doNcentered,kappa,ExDD(ispin,:))
end do
call correlation_derivative_discontinuity(c_rung,c_DFA,nEns,wEns,nGrid,weight,rhow,drhow,EcDD)
! Scaling derivative discontinuity for N-centered ensembles
if(doNcentered) then
! if(doNcentered) then
do iEns=1,nEns
ExDD(:,iEns) = (1d0 - kappa(iEns))*ExDD(:,iEns)
EcDD(:,iEns) = (1d0 - kappa(iEns))*EcDD(:,iEns)
end do
! do iEns=1,nEns
! ExDD(:,iEns) = (1d0 - kappa(iEns))*ExDD(:,iEns)
! EcDD(:,iEns) = (1d0 - kappa(iEns))*EcDD(:,iEns)
! end do
end if
! end if
!------------------------------------------------------------------------
! Total energy
@ -187,6 +188,8 @@ subroutine individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,nC
end do
end if
print*,'LZshift=',sum(LZH(:)) + sum(LZx(:)) + sum(LZc(:))
! do iEns=1,nEns
! E(iEns) = sum(ET(:,iEns)) + sum(EV(:,iEns)) &

5
src/eDFT/lda_exchange_derivative_discontinuity.f90
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@ -1,5 +1,5 @@
subroutine lda_exchange_derivative_discontinuity(DFA,nEns,wEns,nCC,aCC,nGrid,weight,rhow,&
Cx_choice,doNcentered,ExDD)
Cx_choice,doNcentered,kappa,ExDD)
! Compute the exchange LDA part of the derivative discontinuity
@ -19,6 +19,7 @@ subroutine lda_exchange_derivative_discontinuity(DFA,nEns,wEns,nCC,aCC,nGrid,wei
double precision,intent(in) :: rhow(nGrid)
integer,intent(in) :: Cx_choice
logical,intent(in) :: doNcentered
double precision,intent(in) :: kappa(nEns)
! Local variables
@ -38,7 +39,7 @@ subroutine lda_exchange_derivative_discontinuity(DFA,nEns,wEns,nCC,aCC,nGrid,wei
case (2)
call CC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,weight,rhow,&
Cx_choice,doNcentered,ExDD)
Cx_choice,doNcentered,kappa,ExDD)
case default

6
src/eDFT/read_options_dft.f90
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@ -117,7 +117,11 @@ subroutine read_options_dft(nBas,method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,
case ('PBE')
x_DFA = 3
case ('CC-B88')
x_DFA = 4
case default
call print_warning('!!! GGA exchange functional not available !!!')