mirror of https://github.com/pfloos/quack
fix bug in eDFT rcond not initialized
This commit is contained in:
Pierre-Francois Loos
parent
2fa1010fd9
commit
0f7cde9766
12
input/dft
12
input/dft
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@ -6,7 +6,7 @@
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# GGA = 2: B88,G96,PBE
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# MGGA = 3:
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# Hybrid = 4 HF,B3LYP,PBE
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1 S51
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1 S51
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# correlation rung:
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# Hartree = 0: H
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# LDA = 1: PW92,VWN3,VWN5,eVWN5
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@ -19,11 +19,11 @@
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# Number of states in ensemble (nEns)
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2
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# occupation numbers
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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 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
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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 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
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1 1 1 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 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
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1 1 1 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 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
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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 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
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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 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
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1 1 1 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 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
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1 1 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 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
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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 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
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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 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
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@ -31,7 +31,7 @@
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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 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
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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 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
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# Ensemble weights: wEns(1),...,wEns(nEns-1)
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0.6 0.0 0.0
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0.5 0.0 0.0
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# Ncentered ?
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F
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# Parameters for CC weight-dependent exchange functional
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@ -1,5 +1,5 @@
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# RHF UHF KS MOM
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F T F F
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F F T F
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# MP2* MP3 MP2-F12
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F F F
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# CCD pCCD DCD CCSD CCSD(T)
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@ -1,11 +1,11 @@
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# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess stability
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1024 0.00001 T 5 1 1 F F
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1024 0.00001 T 5 1 1 F F
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# MP:
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# CC: maxSCF thresh DIIS n_diis
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64 0.00001 T 5
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# spin: TDA singlet triplet spin_conserved spin_flip
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F T F T T
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F T T T T
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# GF: maxSCF thresh DIIS n_diis lin eta renorm reg
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256 0.00001 T 5 T 0.0 3 F
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# GW: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 reg
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@ -1,4 +1,4 @@
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2
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H 0. 0. 0.
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H 0. 0. 1.500000
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H 0. 0. 2.000000
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@ -86,7 +86,7 @@ subroutine CISD(singlet_manifold,triplet_manifold,nBasin,nCin,nOin,nVin,nRin,ERI
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write(*,*) 'nH = ',nH
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write(*,*)
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maxH = min(nH,21)
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maxH = min(nH,41)
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! Memory allocation
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@ -96,13 +96,13 @@ subroutine Bethe_Salpeter_Tmatrix_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO
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! First-order correction
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if(ispin == 1) then
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ZDyn(ia) = dot_product(X,matmul(ZAt+ZAs,X))
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OmDyn(ia) = dot_product(X,matmul(dTAt+dTAs,X)) - dot_product(X,matmul(TAt+TAs,X))
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ZDyn(ia) = - dot_product(X,matmul(ZAt+ZAs,X))
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OmDyn(ia) = - dot_product(X,matmul(dTAt+dTAs,X)) + dot_product(X,matmul(TAt+TAs,X))
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end if
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if(ispin == 2) then
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ZDyn(ia) = dot_product(X,matmul(ZAt-ZAs,X))
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OmDyn(ia) = dot_product(X,matmul(dTAt-dTAs,X)) - dot_product(X,matmul(TAt-TAs,X))
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ZDyn(ia) = - dot_product(X,matmul(ZAt-ZAs,X))
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OmDyn(ia) = - dot_product(X,matmul(dTAt-dTAs,X)) + dot_product(X,matmul(TAt-TAs,X))
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end if
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ZDyn(ia) = 1d0/(1d0 - ZDyn(ia))
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@ -67,7 +67,7 @@ subroutine dynamic_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Omega1,O
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chi = chi + rho2(i,b,kl)*rho2(a,j,kl)*eps/(eps**2 + eta**2)
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end do
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TA(ia,jb) = TA(ia,jb) + lambda*chi
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TA(ia,jb) = TA(ia,jb) - lambda*chi
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chi = 0d0
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@ -81,7 +81,7 @@ subroutine dynamic_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Omega1,O
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chi = chi + rho2(i,b,kl)*rho2(a,j,kl)*(eps**2 - eta**2)/(eps**2 + eta**2)**2
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end do
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ZA(ia,jb) = ZA(ia,jb) - lambda*chi
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ZA(ia,jb) = ZA(ia,jb) + lambda*chi
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end do
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end do
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@ -46,13 +46,13 @@ subroutine static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,Omega1,rho1,O
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chi = 0d0
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do cd=1,nVV
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eps = - Omega1(cd)
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eps = + Omega1(cd)
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! chi = chi + lambda*rho1(i,j,cd)*rho1(a,b,cd)*eps/(eps**2 + eta**2)
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chi = chi + rho1(i,b,cd)*rho1(a,j,cd)*eps/(eps**2 + eta**2)
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enddo
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do kl=1,nOO
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eps = + Omega2(kl)
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eps = - Omega2(kl)
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! chi = chi - lambda*rho2(i,j,kl)*rho2(a,b,kl)*eps/(eps**2 + eta**2)
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chi = chi + rho2(i,b,kl)*rho2(a,j,kl)*eps/(eps**2 + eta**2)
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enddo
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@ -46,13 +46,13 @@ subroutine static_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,Omega1,rho1,O
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chi = 0d0
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do cd=1,nVV
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eps = - Omega1(cd)
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eps = + Omega1(cd)
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! chi = chi + lambda*rho1(i,b,cd)*rho1(a,j,cd)*Omega1(cd)/Omega1(cd)**2 + eta**2
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chi = chi + rho1(i,j,cd)*rho1(a,b,cd)*eps/(eps**2 + eta**2)
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enddo
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do kl=1,nOO
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eps = + Omega2(kl)
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eps = - Omega2(kl)
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! chi = chi + lambda*rho2(i,b,kl)*rho2(a,j,kl)*Omega2(kl)/Omega2(kl)**2 + eta**2
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chi = chi + rho2(i,j,kl)*rho2(a,b,kl)*eps/(eps**2 + eta**2)
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enddo
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@ -47,7 +47,7 @@ subroutine linear_response_Tmatrix(ispin,dRPA,TDA,eta,nBas,nC,nO,nV,nR,nS,lambda
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! print*,'TA'
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! call matout(nS,nS,A_BSE)
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A(:,:) = A(:,:) + A_BSE(:,:)
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A(:,:) = A(:,:) - A_BSE(:,:)
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! Tamm-Dancoff approximation
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@ -68,7 +68,7 @@ subroutine linear_response_Tmatrix(ispin,dRPA,TDA,eta,nBas,nC,nO,nV,nR,nS,lambda
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! print*,'TB'
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! call matout(nS,nS,B_BSE)
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B(:,:) = B(:,:) + B_BSE(:,:)
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B(:,:) = B(:,:) - B_BSE(:,:)
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! Build A + B and A - B matrices
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@ -163,6 +163,7 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,max
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n_diis = 0
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F_diis(:,:,:) = 0d0
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err_diis(:,:,:) = 0d0
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rcond(:) = 1d0
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!------------------------------------------------------------------------
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! Main SCF loop
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@ -268,7 +269,7 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,max
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! DIIS extrapolation
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n_diis = min(n_diis+1,max_diis)
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if(minval(rcond(:)) > 1d-7) then
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if(minval(rcond(:)) > 1d-15) then
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do ispin=1,nspin
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call DIIS_extrapolation(rcond(ispin),nBasSq,nBasSq,n_diis, &
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err_diis(:,:,ispin),F_diis(:,:,ispin),err(:,:,ispin),F(:,:,ispin))
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