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This commit is contained in:
Pierre-Francois Loos
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15a04fd253
commit
1dea272863
@ -20,9 +20,9 @@
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4
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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 0 0 0 0 0 0 0 0 0 0 0 0 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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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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@ -31,9 +31,9 @@
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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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0.0 0.0 0.0
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1 0.0 0.0
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# Ncentered ?
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F
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T
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# Parameters for CC weight-dependent exchange functional
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4
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-0.718713,-0.133321,0.226288,-0.250718
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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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T F F 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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@ -1,5 +1,5 @@
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# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess level_shift stability
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256 0.0000001 T 5 2 1 T 0.0 F
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256 0.0000001 T 5 2 1 F 0.0 F
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# MP:
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# CC: maxSCF thresh DIIS n_diis
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@ -15,6 +15,6 @@
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# ACFDT: AC Kx XBS
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F F T
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# BSE: BSE dBSE dTDA evDyn
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F F T F
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T T T F
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# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
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1000000 100000 10 0.3 10000 1234 T
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@ -83,6 +83,8 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,
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call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,eT,ERI, &
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Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,EcRPA(ispin))
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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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call static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,1d0,Omega1s,rho1s,Omega2s,rho2s,TAs)
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if(.not.TDA) call static_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,1d0,Omega1s,rho1s,Omega2s,rho2s,TBs)
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@ -96,6 +98,8 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,
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call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,eT,ERI, &
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Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(ispin))
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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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call static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,1d0,Omega1t,rho1t,Omega2t,rho2t,TAt)
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if(.not.TDA) call static_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,1d0,Omega1t,rho1t,Omega2t,rho2t,TBt)
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@ -110,8 +114,8 @@ 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_BSE(ispin,.false.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI,TAt+TAs,TBt+TBs, &
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EcBSE(ispin),OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
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call linear_response_BSE(ispin,.false.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI,TAs+TAt,TBs+TBt, &
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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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@ -106,8 +106,6 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing
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call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,eHF,ERI_MO, &
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Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,EcRPA(ispin))
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! EcRPA(ispin) = 1d0*EcRPA(ispin)
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call print_excitation('pp-RPA (N+2)',iblock,nVVs,Omega1s(:))
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call print_excitation('pp-RPA (N-2)',iblock,nOOs,Omega2s(:))
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@ -123,9 +121,6 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing
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call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,eHF,ERI_MO, &
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Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(ispin))
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! EcRPA(ispin) = 2d0*EcRPA(ispin)
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! EcRPA(ispin) = 3d0*EcRPA(ispin)
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call print_excitation('pp-RPA (N+2)',iblock,nVVt,Omega1t(:))
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call print_excitation('pp-RPA (N-2)',iblock,nOOt,Omega2t(:))
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@ -47,71 +47,49 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
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do p=nC+1,nBas-nR
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do q=nC+1,nBas-nR
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! do ab=1,nVV
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ab = 0
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do a=nO+1,nBas-nR
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do b=a,nBas-nR
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ab = ab + 1
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do ab=1,nVV
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cd = 0
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do c=nO+1,nBas-nR
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! do d=nO+1,c
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do d=c,nBas-nR
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cd = cd + 1
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rho1(p,q,ab) = rho1(p,q,ab) &
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+ (1d0*ERI(p,q,c,d) + 0d0*ERI(p,q,d,c))*X1(cd,ab)
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! + ERI(p,q,c,d)*X1(cd,ab)/sqrt((1d0 + Kronecker_delta(c,d)))
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! + (ERI(p,q,c,d) + ERI(p,q,d,c))*X1(cd,ab)/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(c,d)))
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+ ERI(p,q,c,d)*X1(cd,ab)/sqrt((1d0 + Kronecker_delta(c,d)))
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end do
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end do
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kl = 0
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do k=nC+1,nO
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! do l=nC+1,k
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do l=k,nO
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kl = kl + 1
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rho1(p,q,ab) = rho1(p,q,ab) &
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+ (1d0*ERI(p,q,k,l) + 0d0*ERI(p,q,l,k))*Y1(kl,ab)
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! + ERI(p,q,k,l)*Y1(kl,ab)/sqrt((1d0 + Kronecker_delta(k,l)))
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! + (ERI(p,q,k,l) + ERI(p,q,l,k))*Y1(kl,ab)/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(k,l)))
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+ ERI(p,q,k,l)*Y1(kl,ab)/sqrt((1d0 + Kronecker_delta(k,l)))
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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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! do ij=1,nOO
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ij = 0
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do i=nC+1,nO
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do j=i,nO
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ij = ij + 1
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do ij=1,nOO
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cd = 0
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do c=nO+1,nBas-nR
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! do d=nO+1,c
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do d=c,nBas-nR
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cd = cd + 1
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rho2(p,q,ij) = rho2(p,q,ij) &
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+ (1d0*ERI(p,q,c,d) + 0d0*ERI(p,q,d,c))*X2(cd,ij)
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! + ERI(p,q,c,d)*X2(cd,ij)/sqrt((1d0 + Kronecker_delta(c,d)))
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! + (ERI(p,q,c,d) + ERI(p,q,d,c))*X2(cd,ij)/sqrt((1d0 + Kronecker_delta(i,j))*(1d0 + Kronecker_delta(c,d)))
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+ ERI(p,q,c,d)*X2(cd,ij)/sqrt((1d0 + Kronecker_delta(c,d)))
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end do
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end do
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kl = 0
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do k=nC+1,nO
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! do l=nC+1,k
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do l=k,nO
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kl = kl + 1
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rho2(p,q,ij) = rho2(p,q,ij) &
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+ (1d0*ERI(p,q,k,l) + 0d0*ERI(p,q,l,k))*Y2(kl,ij)
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! + ERI(p,q,k,l)*Y2(kl,ij)/sqrt((1d0 + Kronecker_delta(k,l)))
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! + (ERI(p,q,k,l) + ERI(p,q,l,k))*Y2(kl,ij)/sqrt((1d0 + Kronecker_delta(i,j))*(1d0 + Kronecker_delta(k,l)))
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+ ERI(p,q,k,l)*Y2(kl,ij)/sqrt((1d0 + Kronecker_delta(k,l)))
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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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end do
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end do
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@ -127,7 +105,11 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
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do p=nC+1,nBas-nR
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do q=nC+1,nBas-nR
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do ab=1,nVV
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! do ab=1,nVV
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ab = 0
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do a=nO+1,nBas-nR
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do b=a+1,nBas-nR
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ab = ab + 1
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cd = 0
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do c=nO+1,nBas-nR
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@ -148,8 +130,13 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
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end do
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end do
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end do
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do ij=1,nOO
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! do ij=1,nOO
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ij = 0
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do i=nC+1,nO
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do j=i+1,nO
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ij = ij + 1
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cd = 0
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do c=nO+1,nBas-nR
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@ -170,6 +157,7 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
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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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end do
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@ -185,7 +173,11 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
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do p=nC+1,nBas-nR
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do q=nC+1,nBas-nR
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do ab=1,nVV
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! do ab=1,nVV
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ab = 0
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do a=nO+1,nBas-nR
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do b=nO+1,nBas-nR
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ab = ab + 1
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cd = 0
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do c=nO+1,nBas-nR
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@ -204,8 +196,13 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
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end do
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end do
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end do
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do ij=1,nOO
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! do ij=1,nOO
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ij = 0
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do i=nC+1,nO
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do j=nC+1,nO
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ij = ij + 1
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cd = 0
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do c=nO+1,nBas-nR
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@ -224,6 +221,7 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
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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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end do
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@ -26,7 +26,7 @@ subroutine static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,Omega1,rho1,O
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double precision :: chi
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double precision :: eps
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integer :: i,j,a,b,ia,jb,kl,cd
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integer :: i,j,a,b,ia,jb,kl,cd,c,d
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! Output variables
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@ -47,13 +47,14 @@ subroutine static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,Omega1,rho1,O
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do cd=1,nVV
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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 + lambda*rho1(i,b,cd)*rho1(a,j,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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! chi = chi - lambda*rho2(i,j,kl)*rho2(a,b,kl)*eps/(eps**2 + eta**2)
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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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