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https://github.com/pfloos/quack
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fixing antoine
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4334ce3ee6
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@ -11,9 +11,9 @@
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# RPA* RPAx* crRPA ppRPA
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F F F F
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# G0F2* evGF2* qsGF2* G0F3 evGF3
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F F F F F
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T F F F F
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# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
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T F F F F F
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# G0T0 evGT qsGT ehG0T0
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F F F F
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T F F T
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# * unrestricted version available
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@ -9,7 +9,7 @@
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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 0 F
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# GW: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W reg
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256 0.00001 T 5 F 1000 F F F T
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256 0.00001 T 5 T 0.0 F F F F
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# GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg
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10 0.00001 T 5 T 0.0 F F
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# ACFDT: AC Kx XBS
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@ -66,7 +66,7 @@ subroutine ehGT_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,e,Om,rhoL,rhoR,EcGM,Sig
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do a=nO+1,nBas-nR
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do m=1,nS
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eps = e(a) - e(i) + Om(m)
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EcGM = EcGM - 2d0*rhoL(a,i,m)*rhoR(a,i,m)*eps/(eps**2 + eta**2)
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EcGM = EcGM - rhoL(i,a,m)*rhoR(i,a,m)*eps/(eps**2 + eta**2)
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end do
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end do
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end do
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@ -1,5 +1,6 @@
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subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,ppBSE, &
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singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc,eG0W0)
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singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int,PHF, &
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cHF,eHF,Vxc,eG0W0)
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! Perform self-consistent eigenvalue-only GW calculation
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@ -203,24 +203,21 @@ subroutine sort_ppRPA(nOO,nVV,Omega,Z,Omega1,X1,Y1,Omega2,X2,Y2)
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allocate(S1(nVV,nVV),S2(nOO,nOO),O1(nVV,nVV),O2(nOO,nOO))
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allocate(tmp1(nOO+nVV,nVV),tmp2(nOO+nVV,nOO))
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call dgemm ('N', 'N', nOO+nVV, nVV, nOO+nVV, 1d0, M, nOO+nVV, Z1, nOO+nVV, 0d0, tmp1, nOO+nVV)
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call dgemm ('T', 'N', nVV , nVV, nOO+nVV, 1d0, Z1, nOO+nVV, tmp1, nOO+nVV, 0d0, S1, nVV)
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if(nVV > 0) call dgemm ('N', 'N', nOO+nVV, nVV, nOO+nVV, 1d0, M, nOO+nVV, Z1, nOO+nVV, 0d0, tmp1, nOO+nVV)
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if(nVV > 0) call dgemm ('T', 'N', nVV , nVV, nOO+nVV, 1d0, Z1, nOO+nVV, tmp1, nOO+nVV, 0d0, S1, nVV)
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!S1 = + matmul(transpose(Z1),matmul(M,Z1))
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call dgemm ('N', 'N', nOO+nVV, nOO, nOO+nVV, 1d0, M, nOO+nVV, -1d0*Z2, nOO+nVV, 0d0, tmp2, nOO+nVV)
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call dgemm ('T', 'N', nOO , nOO, nOO+nVV, 1d0, Z2, nOO+nVV, tmp2, nOO+nVV, 0d0, S2, nOO)
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if(nOO > 0) call dgemm ('N', 'N', nOO+nVV, nOO, nOO+nVV, 1d0, M, nOO+nVV, -1d0*Z2, nOO+nVV, 0d0, tmp2, nOO+nVV)
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if(nOO > 0) call dgemm ('T', 'N', nOO , nOO, nOO+nVV, 1d0, Z2, nOO+nVV, tmp2, nOO+nVV, 0d0, S2, nOO)
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! S2 = - matmul(transpose(Z2),matmul(M,Z2))
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if(nVV > 0) call orthogonalization_matrix(1,nVV,S1,O1)
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if(nOO > 0) call orthogonalization_matrix(1,nOO,S2,O2)
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write (*,*) 'OK SO FAR'
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!Z1 = matmul(Z1,O1)
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call dgemm ('N', 'N', nOO+nVV,nVV,nVV, 1d0, Z1, nOO+nVV, O1, nVV,0d0, tmp1, nOO+nVV)
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if(nVV > 0) call dgemm ('N', 'N', nOO+nVV,nVV,nVV, 1d0, Z1, nOO+nVV, O1, nVV,0d0, tmp1, nOO+nVV)
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Z1 = tmp1
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call dgemm ('N', 'N', nOO+nVV,nOO,nOO, 1d0, Z2, nOO+nVV, O2, nOO,0d0, tmp2, nOO+nVV)
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if(nOO > 0) call dgemm ('N', 'N', nOO+nVV,nOO,nOO, 1d0, Z2, nOO+nVV, O2, nOO,0d0, tmp2, nOO+nVV)
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Z2 = tmp2
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! Define submatrices X1, Y1, X2, & Y2
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@ -166,7 +166,7 @@ subroutine read_basis(nNuc,rNuc,nBas,nO,nV,nShell,TotAngMomShell,CenterShell,KSh
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close(unit=2)
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Calculate number of basis functions
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! Calculate number of basis functions
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nBas = 0
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do iShell=1,nShell
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