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starting modifying code for parameters of CC functional

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This commit is contained in:
Clotilde Marut 2020-07-02 15:40:30 +02:00
parent 1753f4190d
commit c081a2664a
11 changed files with 82 additions and 104 deletions
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7
input/dft
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@ -6,7 +6,7 @@
# GGA = 2: RB88 # GGA = 2: RB88
# Hybrid = 4 # Hybrid = 4
# Hartree-Fock = 666 # Hartree-Fock = 666
1 S51 1 US51
# correlation rung: # correlation rung:
# Hartree = 0 # Hartree = 0
# LDA = 1: RVWN5,RMFL20 # LDA = 1: RVWN5,RMFL20
@ -19,6 +19,9 @@
# Number of states in ensemble (nEns) # Number of states in ensemble (nEns)
3 3
# Ensemble weights: wEns(1),...,wEns(nEns-1) # Ensemble weights: wEns(1),...,wEns(nEns-1)
0.333 0.333 0.000 0.000
# Parameters for CC weight-dependent exchange functional
0.420243 0.0700561 -0.288301
0.135068 -0.00774769 -0.0278205
# GOK-DFT: maxSCF thresh DIIS n_diis guess_type ortho_type # GOK-DFT: maxSCF thresh DIIS n_diis guess_type ortho_type
32 0.00001 T 5 1 1 32 0.00001 T 5 1 1

16
src/eDFT/UCC_lda_exchange_energy.f90
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@ -1,4 +1,4 @@
subroutine UCC_lda_exchange_energy(nEns,wEns,nGrid,weight,rho,Ex) subroutine UCC_lda_exchange_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rho,Ex)
! Compute the unrestricted version of the curvature-corrected exchange functional ! Compute the unrestricted version of the curvature-corrected exchange functional
@ -9,6 +9,8 @@ subroutine UCC_lda_exchange_energy(nEns,wEns,nGrid,weight,rho,Ex)
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)
double precision,intent(in) :: aCC_w2(3)
integer,intent(in) :: nGrid integer,intent(in) :: nGrid
double precision,intent(in) :: weight(nGrid) double precision,intent(in) :: weight(nGrid)
double precision,intent(in) :: rho(nGrid) double precision,intent(in) :: rho(nGrid)
@ -52,15 +54,15 @@ subroutine UCC_lda_exchange_energy(nEns,wEns,nGrid,weight,rho,Ex)
! Parameters for He N -> N-1 ! Parameters for He N -> N-1
a1 = 0.420243d0 a1 = aCC_w1(1)
b1 = 0.0700561d0 b1 = aCC_w1(2)
c1 = -0.288301d0 c1 = aCC_w1(3)
! Parameters for He N -> N+1 ! Parameters for He N -> N+1
a2 = 0.135068d0 a2 = aCC_w2(1)
b2 = -0.00774769d0 b2 = aCC_w2(2)
c2 = -0.0278205d0 c2 = aCC_w2(3)
! Cx coefficient for unrestricted Slater LDA exchange ! Cx coefficient for unrestricted Slater LDA exchange

10
src/eDFT/eDFT.f90
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@ -41,6 +41,8 @@ program eDFT
integer :: nGrid integer :: nGrid
double precision,allocatable :: root(:,:) double precision,allocatable :: root(:,:)
double precision,allocatable :: weight(:) double precision,allocatable :: weight(:)
double precision :: aCC_w1(3)
double precision :: aCC_w2(3)
double precision,allocatable :: AO(:,:) double precision,allocatable :: AO(:,:)
double precision,allocatable :: dAO(:,:,:) double precision,allocatable :: dAO(:,:,:)
@ -101,8 +103,8 @@ program eDFT
! Allocate ensemble weights ! Allocate ensemble weights
allocate(wEns(maxEns)) allocate(wEns(maxEns))
call read_options(method,x_rung,x_DFA,c_rung,c_DFA,SGn, & call read_options(method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,aCC_w1,aCC_w2, &
nEns,wEns,maxSCF,thresh,DIIS,max_diis,guess_type,ortho_type) maxSCF,thresh,DIIS,max_diis,guess_type,ortho_type)
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! Read one- and two-electron integrals ! Read one- and two-electron integrals
@ -233,8 +235,8 @@ program eDFT
if(method == 'eDFT-UKS') then if(method == 'eDFT-UKS') then
call cpu_time(start_KS) call cpu_time(start_KS)
call eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),maxSCF,thresh,max_diis,guess_type, & 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, &
nBas,AO(:,:),dAO(:,:,:),nO(:),nV(:),S(:,:),T(:,:),V(:,:),Hc(:,:),ERI(:,:,:,:),X(:,:),ENuc,Ew) nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc,Ew)
call cpu_time(end_KS) call cpu_time(end_KS)
t_KS = end_KS - start_KS t_KS = end_KS - start_KS

6
src/eDFT/eDFT_UKS.f90
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@ -1,4 +1,4 @@
subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thresh,max_diis,guess_type, & 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, &
nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc,Ew) nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc,Ew)
! Perform unrestricted Kohn-Sham calculation for ensembles ! Perform unrestricted Kohn-Sham calculation for ensembles
@ -12,6 +12,8 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thre
character(len=12),intent(in) :: x_DFA,c_DFA character(len=12),intent(in) :: x_DFA,c_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)
double precision,intent(in) :: aCC_w2(3)
integer,intent(in) :: nGrid integer,intent(in) :: nGrid
double precision,intent(in) :: weight(nGrid) double precision,intent(in) :: weight(nGrid)
integer,intent(in) :: maxSCF,max_diis,guess_type integer,intent(in) :: maxSCF,max_diis,guess_type
@ -313,7 +315,7 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thre
! Exchange energy ! Exchange energy
do ispin=1,nspin do ispin=1,nspin
call exchange_energy(x_rung,x_DFA,LDA_centered,nEns,wEns(:),nGrid,weight(:),nBas, & call exchange_energy(x_rung,x_DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas, &
Pw(:,:,ispin),FxHF(:,:,ispin),rhow(:,ispin),drhow(:,:,ispin),Ex(ispin)) Pw(:,:,ispin),FxHF(:,:,ispin),rhow(:,ispin),drhow(:,:,ispin),Ex(ispin))
end do end do

6
src/eDFT/exchange_energy.f90
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@ -1,4 +1,4 @@
subroutine exchange_energy(rung,DFA,LDA_centered,nEns,wEns,nGrid,weight,nBas,P,FxHF,rho,drho,Ex) subroutine exchange_energy(rung,DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,P,FxHF,rho,drho,Ex)
! Compute the exchange energy ! Compute the exchange energy
@ -12,6 +12,8 @@ subroutine exchange_energy(rung,DFA,LDA_centered,nEns,wEns,nGrid,weight,nBas,P,F
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)
double precision,intent(in) :: aCC_w2(3)
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
@ -41,7 +43,7 @@ subroutine exchange_energy(rung,DFA,LDA_centered,nEns,wEns,nGrid,weight,nBas,P,F
case(1) case(1)
call lda_exchange_energy(DFA,LDA_centered,nEns,wEns,nGrid,weight,rho,ExLDA) call lda_exchange_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rho,ExLDA)
Ex = ExLDA Ex = ExLDA

8
src/eDFT/lda_exchange_energy.f90
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@ -1,4 +1,4 @@
subroutine lda_exchange_energy(DFA,LDA_centered,nEns,wEns,nGrid,weight,rho,Ex) subroutine lda_exchange_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rho,Ex)
! Select LDA exchange functional ! Select LDA exchange functional
@ -11,6 +11,8 @@ subroutine lda_exchange_energy(DFA,LDA_centered,nEns,wEns,nGrid,weight,rho,Ex)
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)
double precision,intent(in) :: aCC_w2(3)
integer,intent(in) :: nGrid integer,intent(in) :: nGrid
double precision,intent(in) :: weight(nGrid) double precision,intent(in) :: weight(nGrid)
double precision,intent(in) :: rho(nGrid) double precision,intent(in) :: rho(nGrid)
@ -37,11 +39,11 @@ subroutine lda_exchange_energy(DFA,LDA_centered,nEns,wEns,nGrid,weight,rho,Ex)
case ('RCC') case ('RCC')
call RCC_lda_exchange_energy(nEns,wEns,nGrid,weight,rho,Ex) call RCC_lda_exchange_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rho,Ex)
case ('UCC') case ('UCC')
call UCC_lda_exchange_energy(nEns,wEns,nGrid,weight,rho,Ex) call UCC_lda_exchange_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rho,Ex)
case default case default

16
src/eDFT/read_options.f90
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@ -1,4 +1,5 @@
subroutine read_options(method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,maxSCF,thresh,DIIS,max_diis,guess_type,ortho_type) subroutine read_options(method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,aCC_w1,aCC_w2, &
maxSCF,thresh,DIIS,max_diis,guess_type,ortho_type)
! Read DFT options ! Read DFT options
@ -18,6 +19,8 @@ subroutine read_options(method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,maxSCF,th
integer,intent(out) :: SGn integer,intent(out) :: SGn
integer,intent(out) :: nEns integer,intent(out) :: nEns
double precision,intent(out) :: wEns(maxEns) double precision,intent(out) :: wEns(maxEns)
double precision,intent(out) :: aCC_w1(3)
double precision,intent(out) :: aCC_w2(3)
integer,intent(out) :: maxSCF integer,intent(out) :: maxSCF
double precision,intent(out) :: thresh double precision,intent(out) :: thresh
@ -100,6 +103,17 @@ subroutine read_options(method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,maxSCF,th
call matout(nEns,1,wEns) call matout(nEns,1,wEns)
write(*,*) write(*,*)
! Read parameters for weight-dependent functional
read(1,*)
read(1,*) (aCC_w1(I),I=1,3)
read(1,*) (aCC_w2(I),I=1,3)
write(*,*)'----------------------------------------------------------'
write(*,*)' Ensemble weights '
write(*,*)'----------------------------------------------------------'
call matout(nEns,1,wEns)
write(*,*)
! Read KS options ! Read KS options
maxSCF = 64 maxSCF = 64

6
src/eDFT/unrestricted_auxiliary_energy.f90
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@ -28,7 +28,7 @@ subroutine unrestricted_auxiliary_energy(nBas,nEns,nO,eps,Eaux)
Eaux(ispin,iEns) = sum(eps(1:nO(ispin),ispin)) Eaux(ispin,iEns) = sum(eps(1:nO(ispin),ispin))
end do end do
! N-1-electron ground state ! (N-1)-electron ground state
iEns = 2 iEns = 2
@ -40,13 +40,11 @@ subroutine unrestricted_auxiliary_energy(nBas,nEns,nO,eps,Eaux)
Eaux(2,iEns) = 0d0 Eaux(2,iEns) = 0d0
end if end if
! (N+1)-electron ground state
! N+1 ground state
iEns = 3 iEns = 3
Eaux(1,iEns) = sum(eps(1:nO(1)+1,1)) Eaux(1,iEns) = sum(eps(1:nO(1)+1,1))
Eaux(2,iEns) = sum(eps(1:nO(2) ,2)) Eaux(2,iEns) = sum(eps(1:nO(2) ,2))
end subroutine unrestricted_auxiliary_energy end subroutine unrestricted_auxiliary_energy

79
src/eDFT/unrestricted_individual_energy.f90
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@ -48,16 +48,16 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
double precision :: EJ(nsp,nEns) double precision :: EJ(nsp,nEns)
double precision :: Ex(nspin,nEns) double precision :: Ex(nspin,nEns)
double precision :: Ec(nsp,nEns) double precision :: Ec(nsp,nEns)
double precision :: Exc(nEns) !!!!! double precision :: Exc(nEns)
double precision :: Eaux(nspin,nEns) !!!!! double precision :: Eaux(nspin,nEns)
double precision :: ExDD(nspin,nEns) !!!!! double precision :: ExDD(nspin,nEns)
double precision :: EcDD(nsp,nEns) double precision :: EcDD(nsp,nEns)
double precision :: ExcDD(nspin,nEns) !!!!! double precision :: ExcDD(nsp,nEns)
double precision :: Omx(nEns), Omc(nEns), Omxc(nEns) !!!!! double precision :: Omx(nEns),Omc(nEns),Omxc(nEns)
double precision :: Omaux(nEns) !!!!! double precision :: Omaux(nEns)
double precision :: OmxDD(nEns),OmcDD(nEns),OmxcDD(nEns) !!!!! double precision :: OmxDD(nEns),OmcDD(nEns),OmxcDD(nEns)
double precision,external :: trace_matrix double precision,external :: trace_matrix
@ -140,75 +140,29 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! Compute derivative discontinuities ! Compute derivative discontinuities
!------------------------------------------------------------------------ !------------------------------------------------------------------------
do iEns=1,nEns
do ispin=1,nspin 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,nGrid,weight, &
rhow(:,ispin),drhow(:,:,ispin),ExDD(ispin,iEns)) rhow(:,ispin),drhow(:,:,ispin),ExDD(ispin,:))
call restricted_correlation_derivative_discontinuity(c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:), &
rhow(:,ispin),drhow(:,:,ispin),EcDD(:,iEns))
! EcDD(ispin,:) = 0.d0 !!!!!!!!!
ExcDD(ispin,iEns) = ExDD(ispin,iEns) +sum(EcDD(:,iEns))
end do
end do end do
call unrestricted_correlation_derivative_discontinuity(c_rung,c_DFA,nEns,wEns,nGrid,weight,rhow,drhow,EcDD)
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ExcDD(1,:) = ExDD(1,:) + EcDD(1,:)
ExcDD(2,:) = EcDD(2,:)
ExcDD(3,:) = ExDD(2,:) + EcDD(3,:)
!------------------------------------------------------------------------
! Exchange energy
!------------------------------------------------------------------------
! do iEns=1,nEns
! do ispin=1,nspin
! call exchange_potential(x_rung,x_DFA,nEns,wEns(:),nGrid,weight(:),nBas,P(:,:,ispin,iEns),ERI(:,:,:,:), &
! AO(:,:),dAO(:,:,:),rho(:,ispin,iEns),drho(:,:,ispin,iEns),Fx(:,:,ispin),FxHF(:,:,ispin))
! call exchange_energy(x_rung,x_DFA,nEns,wEns(:),nGrid,weight(:),nBas,P(:,:,ispin,iEns),FxHF(:,:,ispin), &
! rho(:,ispin,iEns),drho(:,:,ispin,iEns),Ex(ispin,iEns))
! end do
! end do
!------------------------------------------------------------------------
! Correlation energy
!------------------------------------------------------------------------
! do iEns=1,nEns
! call correlation_individual_energy(c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),rhow(:,:),drhow(:,:,:), &
! rho(:,:,iEns),drho(:,:,:,iEns),Ec(:,iEns))
! end do
!------------------------------------------------------------------------
! Compute derivative discontinuities
!------------------------------------------------------------------------
! call correlation_derivative_discontinuity(c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),rhow(:,:),drhow(:,:,:),EcDD(:,:))
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! Total energy ! Total energy
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! do iEns=1,nEns
! E(iEns) = ENuc + sum(ET(:,iEns)) + sum(EV(:,iEns)) + sum(EJ(:,iEns)) &
! + sum(Ex(:,iEns)) + sum(Ec(:,iEns)) + sum(EcDD(:,iEns))
! end do
do iEns=1,nEns do iEns=1,nEns
Exc(iEns) = sum(Ex(:,iEns)) + sum(Ec(:,iEns)) Exc(iEns) = sum(Ex(:,iEns)) + sum(Ec(:,iEns))
E(iEns) = sum(ET(:,iEns)) + sum(EV(:,iEns)) + sum(EJ(:,iEns)) & E(iEns) = sum(ET(:,iEns)) + sum(EV(:,iEns)) + sum(EJ(:,iEns)) &
+ sum(Ex(:,iEns)) + sum(Ec(:,iEns)) + sum(ExcDD(:,iEns)) + sum(Ex(:,iEns)) + sum(Ec(:,iEns)) + sum(ExcDD(:,iEns))
end do end do
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! Excitation energies ! Excitation energies
!------------------------------------------------------------------------ !------------------------------------------------------------------------
@ -233,8 +187,7 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
! Dump results ! Dump results
!------------------------------------------------------------------------ !------------------------------------------------------------------------
call print_unrestricted_individual_energy(nEns,ENuc,Ew,ET(:,:),EV(:,:),EJ(:,:),Ex(:,:),Ec(:,:),Exc(:), & call print_unrestricted_individual_energy(nEns,ENuc,Ew,ET,EV,EJ,Ex,Ec,Exc,Eaux,ExDD,EcDD,ExcDD,E, &
Eaux(:,:),ExDD(:,:),EcDD(:,:),ExcDD(:,:),E(:), & Om,Omx,Omc,Omxc,Omaux,OmxDD,OmcDD,OmxcDD)
Om(:),Omx(:),Omc(:),Omxc(:),Omaux(:),OmxDD(:),OmcDD(:),OmxcDD(:))
end subroutine unrestricted_individual_energy end subroutine unrestricted_individual_energy

4
src/eDFT/unrestricted_lda_correlation_derivative_discontinuity.f90
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@ -28,13 +28,13 @@ subroutine unrestricted_lda_correlation_derivative_discontinuity(DFA,nEns,wEns,n
! Wigner's LDA correlation functional: Wigner, Trans. Faraday Soc. 34 (1938) 678 ! Wigner's LDA correlation functional: Wigner, Trans. Faraday Soc. 34 (1938) 678
case ('RW38') case ('UW38')
Ec(:,:) = 0d0 Ec(:,:) = 0d0
! Vosko, Wilk and Nusair's functional V: Can. J. Phys. 58 (1980) 1200 ! Vosko, Wilk and Nusair's functional V: Can. J. Phys. 58 (1980) 1200
case ('RVWN5') case ('UVWN5')
Ec(:,:) = 0d0 Ec(:,:) = 0d0