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https://github.com/pfloos/quack
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fixing bug in BSE@GT
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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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4 HF
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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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@ -20,10 +20,10 @@
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1
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# occupation numbers
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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
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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
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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
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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
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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
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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
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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
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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
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@ -11,7 +11,7 @@
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# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0
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256 0.00001 T 5 T 0.0 F F F F F
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# ACFDT: AC Kx XBS
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T F T
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F F T
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# BSE: BSE dBSE dTDA evDyn
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T F T F
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# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
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@ -117,7 +117,7 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,
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! Compute BSE singlet excitation energies
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call linear_response_Tmatrix(ispin,.true.,TDA,eta,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI,TA,TB, &
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call linear_response_Tmatrix(ispin,.false.,TDA,eta,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI,TA,TB, &
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EcBSE(ispin),OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
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call print_excitation('BSE@GT ',ispin,nS,OmBSE(:,ispin))
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call print_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int, &
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@ -157,7 +157,7 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,
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! Compute BSE triplet excitation energies
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call linear_response_Tmatrix(ispin,.true.,TDA,eta,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI,TA,TB, &
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call linear_response_Tmatrix(ispin,.false.,TDA,eta,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI,TA,TB, &
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EcBSE(ispin),OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
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call print_excitation('BSE@GT ',ispin,nS,OmBSE(:,ispin))
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call print_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int, &
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@ -46,16 +46,17 @@ subroutine static_Tmatrix_TA(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Omega1,r
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do cd=1,nVV
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eps = Omega1(cd)**2 + eta**2
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! chi = chi + lambda*rho1(i,j,cd)*rho1(a,b,cd)*Omega1(cd)/eps
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chi = chi + rho1(i,j,cd)*rho1(a,b,cd)*Omega1(cd)/eps
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enddo
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do kl=1,nOO
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eps = Omega2(kl)**2 + eta**2
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! chi = chi + lambda*rho2(i,j,kl)*rho2(a,b,kl)*Omega2(kl)/eps
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chi = chi + rho2(i,j,kl)*rho2(a,b,kl)*Omega2(kl)/eps
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enddo
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TA(ia,jb) = TA(ia,jb) + lambda*ERI(i,b,j,a) - 2d0*lambda*chi
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TA(ia,jb) = TA(ia,jb) + 2d0*lambda*chi
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enddo
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enddo
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@ -46,15 +46,17 @@ subroutine static_Tmatrix_TB(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Omega1,r
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do cd=1,nVV
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eps = Omega1(cd)**2 + eta**2
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! chi = chi + lambda*rho1(i,b,cd)*rho1(a,j,cd)*Omega1(cd)/eps
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chi = chi + rho1(i,b,cd)*rho1(a,j,cd)*Omega1(cd)/eps
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enddo
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do kl=1,nOO
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eps = Omega2(kl)**2 + eta**2
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! chi = chi + lambda*rho2(i,b,kl)*rho2(a,j,kl)*Omega2(kl)/eps
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chi = chi + rho2(i,b,kl)*rho2(a,j,kl)*Omega2(kl)/eps
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enddo
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TB(ia,jb) = TB(ia,jb) + lambda*ERI(i,j,b,a) - 2d0*lambda*chi
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TB(ia,jb) = TB(ia,jb) + 2d0*lambda*chi
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enddo
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enddo
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@ -110,13 +110,18 @@ subroutine ACFDT_Tmatrix(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triple
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lambda = rAC(iAC)
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! Initialize T matrix
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TA(:,:) = 0d0
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TB(:,:) = 0d0
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if(doXBS) then
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isp_T = 1
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iblock = 3
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! call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOs,nVVs,lambda,eT,ERI, &
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! Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,EcRPA(isp_T))
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call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOs,nVVs,lambda,eT,ERI, &
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Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,EcRPA(isp_T))
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call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s)
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@ -126,8 +131,8 @@ subroutine ACFDT_Tmatrix(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triple
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isp_T = 2
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iblock = 4
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! call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOt,nVVt,lambda,eT,ERI, &
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! Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(isp_T))
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call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOt,nVVt,lambda,eT,ERI, &
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Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(isp_T))
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call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t)
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@ -136,7 +141,7 @@ subroutine ACFDT_Tmatrix(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triple
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end if
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call linear_response_Tmatrix(ispin,.true.,TDA,eta,nBas,nC,nO,nV,nR,nS,lambda,eGT,ERI,TA,TB, &
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call linear_response_Tmatrix(ispin,.false.,TDA,eta,nBas,nC,nO,nV,nR,nS,lambda,eGT,ERI,TA,TB, &
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EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ERI,XpY(:,:,ispin),XmY(:,:,ispin),Ec(iAC,ispin))
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@ -201,7 +206,7 @@ subroutine ACFDT_Tmatrix(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triple
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end if
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call linear_response_Tmatrix(ispin,.true.,TDA,eta,nBas,nC,nO,nV,nR,nS,lambda,eGT,ERI,TA,TB, &
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call linear_response_Tmatrix(ispin,.false.,TDA,eta,nBas,nC,nO,nV,nR,nS,lambda,eGT,ERI,TA,TB, &
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EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
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call ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ERI,XpY(:,:,ispin),XmY(:,:,ispin),Ec(iAC,ispin))
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