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guess

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This commit is contained in:
Pierre-Francois Loos 2020-03-31 23:33:48 +02:00
parent 196ac67c26
commit e7fa09cbd0
8 changed files with 71 additions and 35 deletions
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3
include/parameters.h
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@ -18,5 +18,6 @@
double precision,parameter :: CxLDA = - (3d0/4d0)*(3d0/pi)**(1d0/3d0) double precision,parameter :: CxLDA = - (3d0/4d0)*(3d0/pi)**(1d0/3d0)
double precision,parameter :: Cx0 = - (4d0/3d0)*(1d0/pi)**(1d0/3d0) double precision,parameter :: Cx0 = - (4d0/3d0)*(1d0/pi)**(1d0/3d0)
double precision,parameter :: Cx1 = - (176d0/105d0)*(1d0/pi)**(1d0/3d0) ! double precision,parameter :: Cx1 = - (176d0/105d0)*(1d0/pi)**(1d0/3d0)
double precision,parameter :: Cx1 = - 0.904*(176d0/105d0)*(1d0/pi)**(1d0/3d0)

32
input/basis
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@ -1,11 +1,27 @@
1 1 1 5
S 3 S 3
1 3.42525091 0.15432897 1 13.0100000 0.0196850
2 0.62391373 0.53532814 2 1.9620000 0.1379770
3 0.16885540 0.44463454 3 0.4446000 0.4781480
2 1 S 1
1 0.1220000 1.0000000
S 1
1 0.0297400 1.0000000
P 1
1 0.7270000 1.0000000
P 1
1 0.1410000 1.0000000
2 5
S 3 S 3
1 3.42525091 0.15432897 1 13.0100000 0.0196850
2 0.62391373 0.53532814 2 1.9620000 0.1379770
3 0.16885540 0.44463454 3 0.4446000 0.4781480
S 1
1 0.1220000 1.0000000
S 1
1 0.0297400 1.0000000
P 1
1 0.7270000 1.0000000
P 1
1 0.1410000 1.0000000

6
input/dft
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@ -1,12 +1,12 @@
# Restricted or unrestricted KS calculation # Restricted or unrestricted KS calculation
GOK-RKS LIM-RKS
# exchange rung: # exchange rung:
# Hartree = 0 # Hartree = 0
# LDA = 1: RS51,RMFL20 # LDA = 1: RS51,RMFL20
# GGA = 2: RB88 # GGA = 2: RB88
# Hybrid = 4 # Hybrid = 4
# Hartree-Fock = 666 # Hartree-Fock = 666
1 RS51 1 RMFL20
# correlation rung: # correlation rung:
# Hartree = 0 # Hartree = 0
# LDA = 1: RVWN5,RMFL20 # LDA = 1: RVWN5,RMFL20
@ -19,6 +19,6 @@
# Number of states in ensemble (nEns) # Number of states in ensemble (nEns)
2 2
# Ensemble weights: wEns(1),...,wEns(nEns-1) # Ensemble weights: wEns(1),...,wEns(nEns-1)
0.5000 0.25
# 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

32
input/weight
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@ -1,11 +1,27 @@
1 1 1 5
S 3 S 3
1 3.42525091 0.15432897 1 13.0100000 0.0196850
2 0.62391373 0.53532814 2 1.9620000 0.1379770
3 0.16885540 0.44463454 3 0.4446000 0.4781480
2 1 S 1
1 0.1220000 1.0000000
S 1
1 0.0297400 1.0000000
P 1
1 0.7270000 1.0000000
P 1
1 0.1410000 1.0000000
2 5
S 3 S 3
1 3.42525091 0.15432897 1 13.0100000 0.0196850
2 0.62391373 0.53532814 2 1.9620000 0.1379770
3 0.16885540 0.44463454 3 0.4446000 0.4781480
S 1
1 0.1220000 1.0000000
S 1
1 0.0297400 1.0000000
P 1
1 0.7270000 1.0000000
P 1
1 0.1410000 1.0000000

13
src/eDFT/GOK_RKS.f90
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@ -1,5 +1,5 @@
subroutine GOK_RKS(restart,x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thresh, & subroutine GOK_RKS(restart,x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thresh, &
max_diis,guess_type,nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc,Ew,EwGIC,F) max_diis,guess_type,nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc,Ew,EwGIC,c)
! Perform restricted Kohn-Sham calculation for ensembles ! Perform restricted Kohn-Sham calculation for ensembles
@ -31,7 +31,7 @@ subroutine GOK_RKS(restart,x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxS
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ENuc double precision,intent(in) :: ENuc
double precision,intent(inout):: F(nBas,nBas) double precision,intent(inout):: c(nBas,nBas)
! Local variables ! Local variables
@ -47,9 +47,9 @@ subroutine GOK_RKS(restart,x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxS
double precision :: Ec double precision :: Ec
double precision,allocatable :: eps(:) 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 :: Fp(:,:) double precision,allocatable :: Fp(:,:)
double precision,allocatable :: Fx(:,:) double precision,allocatable :: Fx(:,:)
double precision,allocatable :: FxHF(:,:) double precision,allocatable :: FxHF(:,:)
@ -120,8 +120,8 @@ subroutine GOK_RKS(restart,x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxS
! Memory allocation ! Memory allocation
allocate(eps(nBas),c(nBas,nBas),cp(nBas,nBas), & allocate(eps(nBas),cp(nBas,nBas),J(nBas,nBas), &
J(nBas,nBas),Fp(nBas,nBas),Fx(nBas,nBas), & F(nBas,nBas),Fp(nBas,nBas),Fx(nBas,nBas), &
FxHF(nBas,nBas),Fc(nBas,nBas),err(nBas,nBas), & FxHF(nBas,nBas),Fc(nBas,nBas),err(nBas,nBas), &
Pw(nBas,nBas),rhow(nGrid),drhow(ncart,nGrid), & Pw(nBas,nBas),rhow(nGrid),drhow(ncart,nGrid), &
err_diis(nBasSq,max_diis),F_diis(nBasSq,max_diis), & err_diis(nBasSq,max_diis),F_diis(nBasSq,max_diis), &
@ -130,6 +130,9 @@ subroutine GOK_RKS(restart,x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxS
! Guess coefficients and eigenvalues ! Guess coefficients and eigenvalues
if(.not. restart) then if(.not. restart) then
! call mo_guess(nBas,nO,guess_type,S,Hc,ERI,J,Fx,X,cp,F,Fp,eps,c,P)
if(guess_type == 1) then if(guess_type == 1) then
cp(:,:) = matmul(transpose(X(:,:)),matmul(Hc(:,:),X(:,:))) cp(:,:) = matmul(transpose(X(:,:)),matmul(Hc(:,:),X(:,:)))

8
src/eDFT/LIM_RKS.f90
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@ -1,5 +1,5 @@
subroutine LIM_RKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thresh, & subroutine LIM_RKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thresh, &
max_diis,guess_type,nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc,F) max_diis,guess_type,nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc,c)
! Perform restricted Kohn-Sham calculation for ensembles ! Perform restricted Kohn-Sham calculation for ensembles
@ -29,7 +29,7 @@ subroutine LIM_RKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thres
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ENuc double precision,intent(in) :: ENuc
double precision,intent(out) :: F(nBas,nBas) double precision,intent(out) :: c(nBas,nBas)
! Local variables ! Local variables
@ -66,7 +66,7 @@ subroutine LIM_RKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thres
write(*,*) write(*,*)
call GOK_RKS(.false.,x_rung,x_DFA,c_rung,c_DFA,nEns,wLIM,nGrid,weight,maxSCF,thresh, & call GOK_RKS(.false.,x_rung,x_DFA,c_rung,c_DFA,nEns,wLIM,nGrid,weight,maxSCF,thresh, &
max_diis,guess_type,nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc,EwZW,EwGICZW,F) max_diis,guess_type,nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc,EwZW,EwGICZW,c)
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! Equiensemble calculation ! Equiensemble calculation
@ -83,7 +83,7 @@ subroutine LIM_RKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thres
write(*,*) write(*,*)
call GOK_RKS(.true.,x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thresh, & call GOK_RKS(.true.,x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nGrid,weight,maxSCF,thresh, &
max_diis,guess_type,nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc,EwEW,EwGICEW,F) max_diis,guess_type,nBas,AO,dAO,nO,nV,S,T,V,Hc,ERI,X,ENuc,EwEW,EwGICEW,c)
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! LIM excitation energies ! LIM excitation energies

8
src/eDFT/eDFT.f90
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@ -27,7 +27,7 @@ program eDFT
double precision,allocatable :: Hc(:,:) double precision,allocatable :: Hc(:,:)
double precision,allocatable :: X(:,:) double precision,allocatable :: X(:,:)
double precision,allocatable :: ERI(:,:,:,:) double precision,allocatable :: ERI(:,:,:,:)
double precision,allocatable :: F(:,:) double precision,allocatable :: c(:,:)
character(len=7) :: method character(len=7) :: method
integer :: x_rung,c_rung integer :: x_rung,c_rung
@ -110,7 +110,7 @@ program eDFT
! Memory allocation for one- and two-electron integrals ! Memory allocation for one- and two-electron integrals
allocate(S(nBas,nBas),T(nBas,nBas),V(nBas,nBas),Hc(nBas,nBas), & allocate(S(nBas,nBas),T(nBas,nBas),V(nBas,nBas),Hc(nBas,nBas), &
X(nBas,nBas),ERI(nBas,nBas,nBas,nBas),F(nBas,nBas)) X(nBas,nBas),ERI(nBas,nBas,nBas,nBas),c(nBas,nBas))
! Read integrals ! Read integrals
@ -161,7 +161,7 @@ program eDFT
call cpu_time(start_KS) call cpu_time(start_KS)
call GOK_RKS(.false.,x_rung,x_DFA,c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),maxSCF,thresh,max_diis,guess_type, & call GOK_RKS(.false.,x_rung,x_DFA,c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),maxSCF,thresh,max_diis,guess_type, &
nBas,AO(:,:),dAO(:,:,:),nO(1),nV(1),S(:,:),T(:,:),V(:,:),Hc(:,:),ERI(:,:,:,:),X(:,:),ENuc, & nBas,AO(:,:),dAO(:,:,:),nO(1),nV(1),S(:,:),T(:,:),V(:,:),Hc(:,:),ERI(:,:,:,:),X(:,:),ENuc, &
Ew,EwGIC,F(:,:)) Ew,EwGIC,c(:,:))
call cpu_time(end_KS) call cpu_time(end_KS)
t_KS = end_KS - start_KS t_KS = end_KS - start_KS
@ -179,7 +179,7 @@ program eDFT
call cpu_time(start_KS) call cpu_time(start_KS)
call LIM_RKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),maxSCF,thresh,max_diis,guess_type, & call LIM_RKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns(:),nGrid,weight(:),maxSCF,thresh,max_diis,guess_type, &
nBas,AO(:,:),dAO(:,:,:),nO(1),nV(1),S(:,:),T(:,:),V(:,:),Hc(:,:),ERI(:,:,:,:),X(:,:),ENuc, & nBas,AO(:,:),dAO(:,:,:),nO(1),nV(1),S(:,:),T(:,:),V(:,:),Hc(:,:),ERI(:,:,:,:),X(:,:),ENuc, &
F(:,:)) c(:,:))
call cpu_time(end_KS) call cpu_time(end_KS)
t_KS = end_KS - start_KS t_KS = end_KS - start_KS

4
src/eDFT/print_restricted_individual_energy.f90
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@ -143,7 +143,7 @@ subroutine print_restricted_individual_energy(nEns,ENuc,Ew,EwGIC,ET,EV,EJ,Ex,Ec,
write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') '-------------------------------------------------'
do iEns=2,nEns do iEns=2,nEns
write(*,'(A40,I2,A2,F16.10,A3)') ' Auxiliary excitation energy 1 ->',iEns,': ',Omaux(iEns)+OmxcDD(iEns),' au' write(*,'(A40,I2,A2,F16.10,A3)') ' Excitation energy 1 ->',iEns,': ',Omaux(iEns)+OmxcDD(iEns),' au'
write(*,*) write(*,*)
write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',Omaux(iEns), ' au' write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',Omaux(iEns), ' au'
write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(iEns), ' au' write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(iEns), ' au'
@ -153,7 +153,7 @@ subroutine print_restricted_individual_energy(nEns,ENuc,Ew,EwGIC,ET,EV,EJ,Ex,Ec,
write(*,'(A60)') '-------------------------------------------------' write(*,'(A60)') '-------------------------------------------------'
do iEns=2,nEns do iEns=2,nEns
write(*,'(A40,I2,A2,F16.10,A3)') ' Auxiliary excitation energy 1 ->',iEns,': ',(Omaux(iEns)+OmxcDD(iEns))*HaToeV,' eV' write(*,'(A40,I2,A2,F16.10,A3)') ' Excitation energy 1 ->',iEns,': ',(Omaux(iEns)+OmxcDD(iEns))*HaToeV,' eV'
write(*,*) write(*,*)
write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',Omaux(iEns)*HaToeV, ' eV' write(*,'(A44, F16.10,A3)') ' auxiliary energy contribution : ',Omaux(iEns)*HaToeV, ' eV'
write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(iEns)*HaToeV, ' eV' write(*,'(A44, F16.10,A3)') ' x ensemble derivative : ',OmxDD(iEns)*HaToeV, ' eV'