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HF individual energy working

This commit is contained in:
Pierre-Francois Loos 2021-11-08 09:55:39 +01:00
parent ac5955ab27
commit 388db3ca6e
9 changed files with 104 additions and 34 deletions
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8
input/dft
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@ -6,14 +6,14 @@
# GGA = 2: B88,G96,PBE
# MGGA = 3:
# Hybrid = 4: HF,B3LYP,PBE
1 S51
4 HF
# correlation rung:
# Hartree = 0: H
# LDA = 1: PW92,VWN3,VWN5,eVWN5
# GGA = 2: LYP,PBE
# MGGA = 3:
# Hybrid = 4: HF,B3LYP,PBE
1 VWN5
4 HF
# quadrature grid SG-n
0
# Number of states in ensemble (nEns)
@ -28,10 +28,10 @@
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
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
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 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
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
# Ensemble weights: wEns(1),...,wEns(nEns-1)
1.00 0.00 0.00
0.00 0.00 1.00
# N-centered?
F
# Parameters for CC weight-dependent exchange functional

10
input/methods
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@ -1,9 +1,9 @@
# RHF UHF KS MOM
T F F F
F F T F
# MP2* MP3 MP2-F12
F F F
# CCD DCD CCSD CCSD(T)
F F T F
F F F F
# drCCD rCCD lCCD pCCD
F F F F
# CIS* CIS(D) CID CISD FCI
@ -11,11 +11,11 @@
# RPA* RPAx* ppRPA
F F F
# G0F2* evGF2* qsGF2* G0F3 evGF3
T F F F F
F F F F F
# G0W0* evGW* qsGW* ufG0W0 ufGW
T F F F F
F F F F F
# G0T0 evGT qsGT
T F F
F F F
# MCMP2
F
# * unrestricted version available

2
input/options
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@ -5,7 +5,7 @@
# CC: maxSCF thresh DIIS n_diis
64 0.0000000001 T 5
# spin: TDA singlet triplet spin_conserved spin_flip
F T T T T
F T F T T
# GF: maxSCF thresh DIIS n_diis lin eta renorm
256 0.00001 T 5 T 0.00367493 3
# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0

2
mol/h2.xyz
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@ -1,4 +1,4 @@
2
H 0. 0. 0.
H 0. 0. 0.740848
H 0. -0.740848 0.740848

2
src/eDFT/unrestricted_correlation_individual_energy.f90
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@ -62,7 +62,7 @@ subroutine unrestricted_correlation_individual_energy(rung,DFA,LDA_centered,nEns
case(4)
call print_warning('!!! Individual energies NYI for hybrids !!!')
call unrestricted_hybrid_correlation_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,Ec)
end select

22
src/eDFT/unrestricted_exchange_individual_energy.f90
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@ -29,13 +29,6 @@ subroutine unrestricted_exchange_individual_energy(rung,DFA,LDA_centered,nEns,wE
logical,intent(in) :: doNcentered
double precision,intent(in) :: kappa
! Local variables
double precision :: ExLDA
double precision :: ExGGA
double precision :: ExMGGA
double precision :: ExHF
! Output variables
double precision,intent(out) :: Ex
@ -53,32 +46,25 @@ subroutine unrestricted_exchange_individual_energy(rung,DFA,LDA_centered,nEns,wE
case(1)
call unrestricted_lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,&
rhow,rho,Cx_choice,doNcentered,kappa,ExLDA)
Ex = ExLDA
rhow,rho,Cx_choice,doNcentered,kappa,Ex)
! GGA functionals
case(2)
call unrestricted_gga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,ExGGA)
Ex = ExGGA
call unrestricted_gga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,Ex)
! MGGA functionals
case(3)
call unrestricted_mgga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,ExMGGA)
Ex = ExMGGA
call unrestricted_mgga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,Ex)
! Hybrid functionals
case(4)
! call unrestricted_hybrid_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,nBas,P,FxHF,rho,drho,Ex)
call print_warning('!!! Individual energies NYI for Hybrids !!!')
call unrestricted_hybrid_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,nBas,ERI,Pw,P,rhow,drhow,rho,drho,Ex)
end select

9
src/eDFT/unrestricted_fock_exchange_individual_energy.f90
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@ -1,6 +1,6 @@
subroutine unrestricted_fock_exchange_individual_energy(nBas,Pw,P,ERI,Ex)
! Compute the Fock exchange potential
! Compute the HF individual energy in the unrestricted formalism
implicit none
@ -24,8 +24,9 @@ subroutine unrestricted_fock_exchange_individual_energy(nBas,Pw,P,ERI,Ex)
allocate(Fx(nBas,nBas))
call unrestricted_fock_exchange_potential(nBas,Pw(:,:),ERI(:,:,:,:),Fx(:,:))
Ex = trace_matrix(nBas,matmul(P(:,:),Fx(:,:))) &
- 0.5d0*trace_matrix(nBas,matmul(Pw(:,:),Fx(:,:)))
call unrestricted_fock_exchange_potential(nBas,Pw,ERI,Fx)
Ex = trace_matrix(nBas,matmul(P ,Fx)) &
- 0.5d0*trace_matrix(nBas,matmul(Pw,Fx))
end subroutine unrestricted_fock_exchange_individual_energy

39
src/eDFT/unrestricted_hybrid_correlation_individual_energy.f90 Normal file
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@ -0,0 +1,39 @@
subroutine unrestricted_hybrid_correlation_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,Ec)
! Compute the hybrid correlation energy for individual states
implicit none
include 'parameters.h'
! Input variables
integer,intent(in) :: DFA
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)
double precision,intent(in) :: drhow(ncart,nGrid)
double precision,intent(in) :: rho(nGrid)
double precision,intent(in) :: drho(ncart,nGrid)
! Output variables
double precision :: Ec(nsp)
! Select correlation functional
select case (DFA)
case (1)
Ec(:) = 0d0
case default
call print_warning('!!! Hybrid correlation individual energy not available !!!')
stop
end select
end subroutine unrestricted_hybrid_correlation_individual_energy

44
src/eDFT/unrestricted_hybrid_exchange_individual_energy.f90 Normal file
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@ -0,0 +1,44 @@
subroutine unrestricted_hybrid_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,nBas,ERI,Pw,P,rhow,drhow,rho,drho,Ex)
! Compute the hybrid exchange energy for individual states
implicit none
include 'parameters.h'
! Input variables
integer,intent(in) :: DFA
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)
double precision,intent(in) :: drhow(ncart,nGrid)
double precision,intent(in) :: rho(nGrid)
double precision,intent(in) :: drho(ncart,nGrid)
integer,intent(in) :: nBas
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(in) :: Pw(nBas,nBas)
double precision,intent(in) :: P(nBas,nBas)
! Output variables
double precision :: Ex
! Select correlation functional
select case (DFA)
case (1)
call unrestricted_fock_exchange_individual_energy(nBas,Pw,P,ERI,Ex)
case default
call print_warning('!!! Hybrid exchange individual energy not available !!!')
stop
end select
end subroutine unrestricted_hybrid_exchange_individual_energy