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fix KS

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This commit is contained in:
Pierre-Francois Loos 2021-02-14 22:24:52 +01:00
parent da8c1c691e
commit 722d74ae17
7 changed files with 23 additions and 27 deletions
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4
src/QuAcK/QuAcK.f90
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@ -317,8 +317,8 @@ program QuAcK
call cpu_time(start_KS) call cpu_time(start_KS)
call eDFT(maxSCF_HF,thresh_HF,n_diis_HF,guess_type,mix,nNuc,ZNuc,rNuc,ENuc,nBas,nEl,nC, & call eDFT(maxSCF_HF,thresh_HF,n_diis_HF,guess_type,mix,nNuc,ZNuc,rNuc,ENuc,nBas,nEl,nC, &
nO,nV,nR,nShell,TotAngMomShell,CenterShell,KShell,DShell,ExpShell, & nO,nV,nR,nShell,TotAngMomShell,CenterShell,KShell,DShell,ExpShell, &
max_ang_mom,min_exponent,max_exponent,S,T,V,Hc,X,ERI_AO,dipole_int_AO) max_ang_mom,min_exponent,max_exponent,S,T,V,Hc,X,ERI_AO,dipole_int_AO,EUHF,eHF,cHF,PHF)
call cpu_time(end_KS) call cpu_time(end_KS)

13
src/eDFT/eDFT.f90
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@ -1,6 +1,6 @@
subroutine eDFT(maxSCF,thresh,max_diis,guess_type,mix,nNuc,ZNuc,rNuc,ENuc,nBas,nEl,nC,nO,nV,nR, & subroutine eDFT(maxSCF,thresh,max_diis,guess_type,mix,nNuc,ZNuc,rNuc,ENuc,nBas,nEl,nC,nO,nV,nR, &
nShell,TotAngMomShell,CenterShell,KShell,DShell,ExpShell, & nShell,TotAngMomShell,CenterShell,KShell,DShell,ExpShell, &
max_ang_mom,min_exponent,max_exponent,S,T,V,Hc,X,ERI,dipole_int) max_ang_mom,min_exponent,max_exponent,S,T,V,Hc,X,ERI,dipole_int,Ew,eKS,cKS,PKS)
! exchange-correlation density-functional theory calculations ! exchange-correlation density-functional theory calculations
@ -50,7 +50,6 @@ subroutine eDFT(maxSCF,thresh,max_diis,guess_type,mix,nNuc,ZNuc,rNuc,ENuc,nBas,n
! Local variables ! Local variables
double precision :: Ew
double precision,allocatable :: c(:,:) double precision,allocatable :: c(:,:)
character(len=8) :: method character(len=8) :: method
@ -83,6 +82,14 @@ subroutine eDFT(maxSCF,thresh,max_diis,guess_type,mix,nNuc,ZNuc,rNuc,ENuc,nBas,n
integer :: i,vmajor,vminor,vmicro integer :: i,vmajor,vminor,vmicro
! Output variables
double precision,intent(out) :: Ew
double precision,intent(out) :: eKS(nBas,nspin)
double precision,intent(out) :: cKS(nBas,nBas,nspin)
double precision,intent(out) :: PKS(nBas,nBas,nspin)
! Hello World ! Hello World
write(*,*) write(*,*)
@ -209,7 +216,7 @@ subroutine eDFT(maxSCF,thresh,max_diis,guess_type,mix,nNuc,ZNuc,rNuc,ENuc,nBas,n
call cpu_time(start_KS) call cpu_time(start_KS)
call eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight(:),maxSCF,thresh,max_diis,guess_type,mix, & call eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight(:),maxSCF,thresh,max_diis,guess_type,mix, &
nBas,AO,dAO,S,T,V,Hc,ERI,X,ENuc,Ew,occnum,Cx_choice,doNcentered) nBas,AO,dAO,S,T,V,Hc,ERI,X,ENuc,occnum,Cx_choice,doNcentered,Ew,eKS,cKS,PKS)
call cpu_time(end_KS) call cpu_time(end_KS)
t_KS = end_KS - start_KS t_KS = end_KS - start_KS

21
src/eDFT/eDFT_UKS.f90
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@ -1,5 +1,5 @@
subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,maxSCF,thresh,max_diis,guess_type,mix, & subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,maxSCF,thresh,max_diis,guess_type,mix, &
nBas,AO,dAO,S,T,V,Hc,ERI,X,ENuc,Ew,occnum,Cx_choice,doNcentered) nBas,AO,dAO,S,T,V,Hc,ERI,X,ENuc,occnum,Cx_choice,doNcentered,Ew,eps,c,Pw)
! Perform unrestricted Kohn-Sham calculation for ensembles ! Perform unrestricted Kohn-Sham calculation for ensembles
@ -48,10 +48,7 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weig
double precision :: EJ(nsp) double precision :: EJ(nsp)
double precision :: Ex(nspin) double precision :: Ex(nspin)
double precision :: Ec(nsp) double precision :: Ec(nsp)
double precision :: Ew
double precision,allocatable :: eps(:,:)
double precision,allocatable :: c(:,:,:)
double precision,allocatable :: cp(:,:,:) double precision,allocatable :: cp(:,:,:)
double precision,allocatable :: J(:,:,:) double precision,allocatable :: J(:,:,:)
double precision,allocatable :: F(:,:,:) double precision,allocatable :: F(:,:,:)
@ -65,7 +62,6 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weig
double precision,external :: trace_matrix double precision,external :: trace_matrix
double precision,external :: electron_number double precision,external :: electron_number
double precision,allocatable :: Pw(:,:,:)
double precision,allocatable :: rhow(:,:) double precision,allocatable :: rhow(:,:)
double precision,allocatable :: drhow(:,:,:) double precision,allocatable :: drhow(:,:,:)
double precision :: nEl(nspin) double precision :: nEl(nspin)
@ -79,6 +75,13 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weig
integer :: ispin,iEns,iBas integer :: ispin,iEns,iBas
! Output variables
double precision,intent(out) :: Ew
double precision,intent(out) :: eps(nBas,nspin)
double precision,intent(out) :: Pw(nBas,nBas,nspin)
double precision,intent(out) :: c(nBAs,nBas,nspin)
! Hello world ! Hello world
write(*,*) write(*,*)
@ -120,16 +123,14 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weig
! Memory allocation ! Memory allocation
allocate(eps(nBas,nspin),c(nBas,nBas,nspin),cp(nBas,nBas,nspin), & allocate(cp(nBas,nBas,nspin),J(nBas,nBas,nspin),F(nBas,nBas,nspin),Fp(nBas,nBas,nspin), &
J(nBas,nBas,nspin),F(nBas,nBas,nspin),Fp(nBas,nBas,nspin), &
Fx(nBas,nBas,nspin),FxHF(nBas,nBas,nspin),Fc(nBas,nBas,nspin),err(nBas,nBas,nspin), & Fx(nBas,nBas,nspin),FxHF(nBas,nBas,nspin),Fc(nBas,nBas,nspin),err(nBas,nBas,nspin), &
Pw(nBas,nBas,nspin),rhow(nGrid,nspin),drhow(ncart,nGrid,nspin), & rhow(nGrid,nspin),drhow(ncart,nGrid,nspin), &
err_diis(nBasSq,max_diis,nspin),F_diis(nBasSq,max_diis,nspin), & err_diis(nBasSq,max_diis,nspin),F_diis(nBasSq,max_diis,nspin), &
P(nBas,nBas,nspin,nEns),rho(nGrid,nspin,nEns),drho(ncart,nGrid,nspin,nEns)) P(nBas,nBas,nspin,nEns),rho(nGrid,nspin,nEns),drho(ncart,nGrid,nspin,nEns))
! Guess coefficients and eigenvalues ! Guess coefficients and eigenvalues
if(guess_type == 1) then if(guess_type == 1) then
do ispin=1,nspin do ispin=1,nspin

5
src/eDFT/unrestricted_correlation_derivative_discontinuity.f90
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@ -43,23 +43,18 @@ subroutine unrestricted_correlation_derivative_discontinuity(rung,DFA,nEns,wEns,
case(2) case(2)
call print_warning('!!! derivative discontinuity NYI for GGAs !!!') call print_warning('!!! derivative discontinuity NYI for GGAs !!!')
stop
! MGGA functionals ! MGGA functionals
case(3) case(3)
call print_warning('!!! derivative discontinuity NYI for MGGAs !!!') call print_warning('!!! derivative discontinuity NYI for MGGAs !!!')
stop
! Hybrid functionals ! Hybrid functionals
case(4) case(4)
call print_warning('!!! derivative discontinuity NYI for hybrids !!!') call print_warning('!!! derivative discontinuity NYI for hybrids !!!')
stop
aC = 0.81d0
end select end select

5
src/eDFT/unrestricted_correlation_individual_energy.f90
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@ -48,23 +48,18 @@ subroutine unrestricted_correlation_individual_energy(rung,DFA,LDA_centered,nEns
case(2) case(2)
call print_warning('!!! Individual energies NYI for GGAs !!!') call print_warning('!!! Individual energies NYI for GGAs !!!')
stop
! MGGA functionals ! MGGA functionals
case(3) case(3)
call print_warning('!!! Individual energies NYI for MGGAs !!!') call print_warning('!!! Individual energies NYI for MGGAs !!!')
stop
! Hybrid functionals ! Hybrid functionals
case(4) case(4)
call print_warning('!!! Individual energies NYI for hybrids !!!') call print_warning('!!! Individual energies NYI for hybrids !!!')
stop
aC = 0.81d0
end select end select

1
src/eDFT/unrestricted_exchange_derivative_discontinuity.f90
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@ -60,7 +60,6 @@ subroutine unrestricted_exchange_derivative_discontinuity(rung,DFA,nEns,wEns,aCC
case(4) case(4)
call print_warning('!!! exchange part of derivative discontinuity NYI for hybrids !!!') call print_warning('!!! exchange part of derivative discontinuity NYI for hybrids !!!')
stop
end select end select

1
src/eDFT/unrestricted_exchange_individual_energy.f90
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@ -78,7 +78,6 @@ subroutine unrestricted_exchange_individual_energy(rung,DFA,LDA_centered,nEns,wE
case(4) case(4)
call print_warning('!!! Individual energies NYI for Hybrids !!!') call print_warning('!!! Individual energies NYI for Hybrids !!!')
stop
end select end select