mirror of
https://github.com/pfloos/quack
synced 2024-12-23 04:43:42 +01:00
looking for a bug
This commit is contained in:
parent
22dda9af8b
commit
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30
input/basis
30
input/basis
@ -1,25 +1,9 @@
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1 10
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1 3
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S 4
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S 3
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1 528.5000000 0.0009400
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1 38.3600000 0.0238090
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2 79.3100000 0.0072140
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2 5.7700000 0.1548910
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3 18.0500000 0.0359750
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3 1.2400000 0.4699870
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4 5.0850000 0.1277820
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S 1
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S 1
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1 1.6090000 1.0000000
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1 0.2976000 1.0000000
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S 1
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1 0.5363000 1.0000000
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S 1
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1 0.1833000 1.0000000
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P 1
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P 1
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1 5.9940000 1.0000000
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1 1.2750000 1.0000000
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P 1
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1 1.7450000 1.0000000
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P 1
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1 0.5600000 1.0000000
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D 1
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1 4.2990000 1.0000000
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D 1
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1 1.2230000 1.0000000
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F 1
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1 2.6800000 1.0000000
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@ -5,7 +5,7 @@
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# LDA = 1: RS51,RMFL20
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# LDA = 1: RS51,RMFL20
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# GGA = 2: RB88
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# GGA = 2: RB88
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# Hybrid = 4
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# Hybrid = 4
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# Hartree-Fock = 666
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# Hartree-Fock = 666: RHF,UHF
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1 US51
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1 US51
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# correlation rung:
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# correlation rung:
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# Hartree = 0
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# Hartree = 0
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30
input/weight
30
input/weight
@ -1,25 +1,9 @@
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1 10
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1 3
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S 4
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S 3
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1 528.5000000 0.0009400
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1 38.3600000 0.0238090
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2 79.3100000 0.0072140
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2 5.7700000 0.1548910
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3 18.0500000 0.0359750
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3 1.2400000 0.4699870
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4 5.0850000 0.1277820
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S 1
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S 1
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1 1.6090000 1.0000000
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1 0.2976000 1.0000000
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S 1
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1 0.5363000 1.0000000
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S 1
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1 0.1833000 1.0000000
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P 1
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P 1
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1 5.9940000 1.0000000
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1 1.2750000 1.0000000
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P 1
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1 1.7450000 1.0000000
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P 1
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1 0.5600000 1.0000000
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D 1
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1 4.2990000 1.0000000
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D 1
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1 1.2230000 1.0000000
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F 1
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1 2.6800000 1.0000000
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@ -26,7 +26,6 @@ subroutine US51_lda_exchange_individual_energy(nGrid,weight,rhow,rho,Ex)
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alpha = -(3d0/2d0)*(3d0/(4d0*pi))**(1d0/3d0)
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alpha = -(3d0/2d0)*(3d0/(4d0*pi))**(1d0/3d0)
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Ex = 0d0
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Ex = 0d0
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do iG=1,nGrid
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do iG=1,nGrid
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@ -164,9 +164,9 @@ program eDFT
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if(method == 'GOK-RKS') then
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if(method == 'GOK-RKS') then
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call cpu_time(start_KS)
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call cpu_time(start_KS)
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call GOK_RKS(.false.,x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns(:),aCC_w1,aCC_w2,nGrid,weight(:), &
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call GOK_RKS(.false.,x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight, &
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maxSCF,thresh,max_diis,guess_type,nBas,AO(:,:),dAO(:,:,:),nO(1),nV(1), &
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maxSCF,thresh,max_diis,guess_type,nBas,AO,dAO,nO(1),nV(1), &
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S(:,:),T(:,:),V(:,:),Hc(:,:),ERI(:,:,:,:),X(:,:),ENuc,Ew,c(:,:))
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S,T,V,Hc,ERI,X,ENuc,Ew,c)
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call cpu_time(end_KS)
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call cpu_time(end_KS)
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t_KS = end_KS - start_KS
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t_KS = end_KS - start_KS
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@ -331,7 +331,7 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weig
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! Check the grid accuracy by computing the number of electrons
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! Check the grid accuracy by computing the number of electrons
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do ispin=1,nspin
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do ispin=1,nspin
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nEl(ispin) = electron_number(nGrid,weight(:),rhow(:,ispin))
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nEl(ispin) = electron_number(nGrid,weight,rhow(:,ispin))
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end do
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end do
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! Dump results
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! Dump results
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@ -361,7 +361,7 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,aCC_w1,aCC_w2,nGrid,weig
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! Compute final KS energy
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! Compute final KS energy
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call print_UKS(nBas,nO(:),eps(:,:),c(:,:,:),ENuc,ET(:),EV(:),EJ(:),Ex(:),Ec(:),Ew)
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call print_UKS(nBas,nO,eps,c,ENuc,ET,EV,EJ,Ex,Ec,Ew)
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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! Compute individual energies from ensemble energy
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! Compute individual energies from ensemble energy
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@ -28,23 +28,23 @@ subroutine lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_
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case ('US51')
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case ('US51')
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call US51_lda_exchange_individual_energy(nGrid,weight(:),rhow(:),rho(:),Ex)
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call US51_lda_exchange_individual_energy(nGrid,weight,rhow,rho,Ex)
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case ('RS51')
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case ('RS51')
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call RS51_lda_exchange_individual_energy(nGrid,weight(:),rhow(:),rho(:),Ex)
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call RS51_lda_exchange_individual_energy(nGrid,weight,rhow,rho,Ex)
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case ('RMFL20')
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case ('RMFL20')
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call RMFL20_lda_exchange_individual_energy(LDA_centered,nEns,wEns,nGrid,weight(:),rhow(:),rho(:),Ex)
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call RMFL20_lda_exchange_individual_energy(LDA_centered,nEns,wEns,nGrid,weight,rhow,rho,Ex)
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case ('RCC')
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case ('RCC')
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call RCC_lda_exchange_individual_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight(:),rhow(:),rho(:),Ex)
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call RCC_lda_exchange_individual_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rhow,rho,Ex)
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case ('UCC')
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case ('UCC')
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call UCC_lda_exchange_individual_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight(:),rhow(:),rho(:),Ex)
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call UCC_lda_exchange_individual_energy(nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,rhow,rho,Ex)
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case default
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case default
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@ -27,8 +27,8 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: eps(nBas,nspin) !!!!!
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double precision,intent(in) :: eps(nBas,nspin)
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double precision,intent(in) :: Pw(nBas,nBas,nspin) !!!!!
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double precision,intent(in) :: Pw(nBas,nBas,nspin)
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double precision,intent(in) :: rhow(nGrid,nspin)
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double precision,intent(in) :: rhow(nGrid,nspin)
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double precision,intent(in) :: drhow(ncart,nGrid,nspin)
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double precision,intent(in) :: drhow(ncart,nGrid,nspin)
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@ -121,6 +121,7 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
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call exchange_individual_energy(x_rung,x_DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,ERI, &
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call exchange_individual_energy(x_rung,x_DFA,LDA_centered,nEns,wEns,aCC_w1,aCC_w2,nGrid,weight,nBas,ERI, &
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Pw(:,:,ispin),P(:,:,ispin,iEns),rhow(:,ispin),drhow(:,:,ispin), &
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Pw(:,:,ispin),P(:,:,ispin,iEns),rhow(:,ispin),drhow(:,:,ispin), &
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rho(:,ispin,iEns),drho(:,:,ispin,iEns),Ex(ispin,iEns))
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rho(:,ispin,iEns),drho(:,:,ispin,iEns),Ex(ispin,iEns))
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print*,'Ex = ',Ex(ispin,iEns)
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end do
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end do
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end do
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end do
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@ -137,7 +138,7 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
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! Compute auxiliary energies
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! Compute auxiliary energies
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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call unrestricted_auxiliary_energy(nBas,nEns,nO(:),eps(:,:),Eaux(:,:))
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call unrestricted_auxiliary_energy(nBas,nEns,nO,eps,Eaux)
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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! Compute derivative discontinuities
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! Compute derivative discontinuities
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