PTEROSOR/QuAcK
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forgot initialization

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This commit is contained in:
Pierre-Francois Loos 2021-11-02 10:57:41 +01:00
parent dc2f8b054c
commit f95e0d4dfc
6 changed files with 19 additions and 6 deletions
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4
input/dft
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@ -17,7 +17,7 @@
# quadrature grid SG-n # quadrature grid SG-n
0 0
# Number of states in ensemble (nEns) # Number of states in ensemble (nEns)
1 4
# occupation numbers # occupation numbers
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 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 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 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
@ -31,7 +31,7 @@
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 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 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 1 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
# Ensemble weights: wEns(1),...,wEns(nEns-1) # Ensemble weights: wEns(1),...,wEns(nEns-1)
0.00 0.00 0.00 0.25 0.25 0.25
# N-centered? # N-centered?
T T
# Parameters for CC weight-dependent exchange functional # Parameters for CC weight-dependent exchange functional

3
src/eDFT/UVWN3_lda_correlation_individual_energy.f90
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@ -55,6 +55,9 @@ subroutine UVWN3_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcent
! Initialization ! Initialization
Ec(:) = 0d0 Ec(:) = 0d0
Ecrr(:) = 0d0
EcrI(:) = 0d0
EcrrI(:) = 0d0
do iG=1,nGrid do iG=1,nGrid

3
src/eDFT/UVWN5_lda_correlation_individual_energy.f90
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@ -55,6 +55,9 @@ subroutine UVWN5_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcent
! Initialization ! Initialization
Ec(:) = 0d0 Ec(:) = 0d0
Ecrr(:) = 0d0
EcrI(:) = 0d0
EcrrI(:) = 0d0
do iG=1,nGrid do iG=1,nGrid

1
src/eDFT/unrestricted_exchange_individual_energy.f90
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@ -77,6 +77,7 @@ subroutine unrestricted_exchange_individual_energy(rung,DFA,LDA_centered,nEns,wE
case(4) 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 print_warning('!!! Individual energies NYI for Hybrids !!!')
end select end select

2
src/eDFT/unrestricted_lda_correlation_energy.f90
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@ -22,8 +22,6 @@ subroutine unrestricted_lda_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,Ec
select case (DFA) select case (DFA)
! Hartree-Fock
case (1) case (1)
call UW38_lda_correlation_energy(nGrid,weight,rho,Ec) call UW38_lda_correlation_energy(nGrid,weight,rho,Ec)

8
src/eDFT/unrestricted_lda_correlation_individual_energy.f90
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@ -27,6 +27,14 @@ subroutine unrestricted_lda_correlation_individual_energy(DFA,LDA_centered,nEns,
select case (DFA) select case (DFA)
case (1)
! call UW38_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcentered,kappa,Ec)
case (2)
! call UPW92_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcentered,kappa,Ec)
case (3) case (3)
call UVWN3_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcentered,kappa,Ec) call UVWN3_lda_correlation_individual_energy(nGrid,weight,rhow,rho,doNcentered,kappa,Ec)