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https://github.com/pfloos/quack
synced 2024-11-03 20:53:53 +01:00
regularized GW
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d24b729fc3
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203ce9541c
@ -13,7 +13,7 @@
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# G0F2* evGF2* qsGF2* G0F3 evGF3
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F F F F F
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# G0W0* evGW* qsGW* ufG0W0 ufGW
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F F T F F
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F T F F F
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# G0T0 evGT qsGT
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F F F
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# MCMP2
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@ -6,10 +6,12 @@
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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 T T T
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# GF: maxSCF thresh DIIS n_diis lin eta renorm
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256 0.00001 T 5 T 0.00367493 3
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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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# 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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256 0.00001 T 5 T 0.0 F F F F F T
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# GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg
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256 0.00001 T 5 T 0.0 F F
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# ACFDT: AC Kx XBS
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F F F
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# BSE: BSE dBSE dTDA evDyn
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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. 0.5
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H 0. 0. 0.7
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@ -1,4 +1,5 @@
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subroutine G0F2(BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,linearize,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF)
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subroutine G0F2(BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,linearize,eta,regularize, &
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nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF)
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! Perform a one-shot second-order Green function calculation
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@ -16,6 +17,7 @@ subroutine G0F2(BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,linearize,eta,nBas,nC,nO
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logical,intent(in) :: triplet
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logical,intent(in) :: linearize
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double precision,intent(in) :: eta
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logical,intent(in) :: regularize
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integer,intent(in) :: nBas
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integer,intent(in) :: nO
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integer,intent(in) :: nC
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@ -1,4 +1,4 @@
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subroutine UG0F2(BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,linearize,eta,nBas,nC,nO,nV,nR,nS,ENuc,EUHF, &
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subroutine UG0F2(BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EUHF, &
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S,ERI,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,eHF)
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! Perform unrestricted G0W0 calculation
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@ -18,6 +18,7 @@ subroutine UG0F2(BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,linearize,eta,
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logical,intent(in) :: spin_flip
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logical,intent(in) :: linearize
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double precision,intent(in) :: eta
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logical,intent(in) :: regularize
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integer,intent(in) :: nBas
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integer,intent(in) :: nC(nspin)
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@ -1,5 +1,5 @@
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subroutine evGF2(BSE,TDA,dBSE,dTDA,evDyn,maxSCF,thresh,max_diis,singlet,triplet, &
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linearize,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF)
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linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF)
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! Perform eigenvalue self-consistent second-order Green function calculation
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@ -20,6 +20,8 @@ subroutine evGF2(BSE,TDA,dBSE,dTDA,evDyn,maxSCF,thresh,max_diis,singlet,triplet,
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logical,intent(in) :: triplet
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logical,intent(in) :: linearize
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double precision,intent(in) :: eta
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logical,intent(in) :: regularize
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integer,intent(in) :: nBas
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integer,intent(in) :: nO
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integer,intent(in) :: nC
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@ -1,5 +1,5 @@
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subroutine evUGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip, &
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eta,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,S,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb, &
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eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,S,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb, &
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dipole_int_aa,dipole_int_bb,cHF,eHF)
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! Perform self-consistent eigenvalue-only GW calculation
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@ -22,6 +22,7 @@ subroutine evUGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,
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logical,intent(in) :: spin_conserved
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logical,intent(in) :: spin_flip
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double precision,intent(in) :: eta
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logical,intent(in) :: regularize
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integer,intent(in) :: nBas
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integer,intent(in) :: nC(nspin)
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@ -1,5 +1,5 @@
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subroutine qsGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet, &
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eta,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF, &
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eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF, &
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S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
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! Perform a quasiparticle self-consistent GF2 calculation
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@ -20,6 +20,7 @@ subroutine qsGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,
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logical,intent(in) :: singlet
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logical,intent(in) :: triplet
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double precision,intent(in) :: eta
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logical,intent(in) :: regularize
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integer,intent(in) :: nNuc
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double precision,intent(in) :: ZNuc(nNuc)
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@ -1,4 +1,4 @@
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subroutine qsUGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta, &
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subroutine qsUGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta,regularize, &
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nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EUHF,S,X,T,V,Hc,ERI_AO, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,eHF)
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@ -20,6 +20,7 @@ subroutine qsUGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,
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logical,intent(in) :: spin_conserved
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logical,intent(in) :: spin_flip
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double precision,intent(in) :: eta
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logical,intent(in) :: regularize
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integer,intent(in) :: nNuc
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double precision,intent(in) :: ZNuc(nNuc)
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@ -1,5 +1,5 @@
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subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet, &
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linearize,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc,eG0T0)
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linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc,eG0T0)
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! Perform one-shot calculation with a T-matrix self-energy (G0T0)
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@ -21,6 +21,7 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing
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logical,intent(in) :: triplet
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logical,intent(in) :: linearize
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double precision,intent(in) :: eta
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logical,intent(in) :: regularize
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integer,intent(in) :: nBas
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integer,intent(in) :: nC
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@ -1,5 +1,5 @@
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subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
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BSE,TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas, &
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BSE,TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,regularize,nBas, &
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nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc,eG0T0)
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! Perform eigenvalue self-consistent calculation with a T-matrix self-energy (evGT)
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@ -24,6 +24,7 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
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logical,intent(in) :: singlet
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logical,intent(in) :: triplet
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double precision,intent(in) :: eta
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logical,intent(in) :: regularize
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integer,intent(in) :: nBas
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integer,intent(in) :: nC
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@ -1,5 +1,5 @@
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subroutine qsGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA, &
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dBSE,dTDA,evDyn,singlet,triplet,eta,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF, &
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dBSE,dTDA,evDyn,singlet,triplet,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF, &
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S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
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! Perform a quasiparticle self-consistent GT calculation
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@ -24,6 +24,7 @@ subroutine qsGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T,T
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logical,intent(in) :: singlet
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logical,intent(in) :: triplet
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double precision,intent(in) :: eta
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logical,intent(in) :: regularize
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integer,intent(in) :: nNuc
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double precision,intent(in) :: ZNuc(nNuc)
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@ -50,7 +50,7 @@ subroutine static_Tmatrix_TA(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Omega1,r
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do kl=1,nOO
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! chi = chi + lambda*rho2(i,j,kl)*rho2(a,b,kl)*Omega2(kl)/(Omega2(kl)**2 + eta**2)
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chi = chi + rho2(i,j,kl)*rho2(a,b,kl)*Omega2(kl)/(Omega2(kl)**2 + eta**2)
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chi = chi - rho2(i,j,kl)*rho2(a,b,kl)*Omega2(kl)/(Omega2(kl)**2 + eta**2)
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enddo
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TA(ia,jb) = TA(ia,jb) - 1d0*lambda*chi
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@ -50,7 +50,7 @@ subroutine static_Tmatrix_TB(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Omega1,r
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do kl=1,nOO
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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,b,kl)*rho2(a,j,kl)*Omega2(kl)/Omega2(kl)**2 + eta**2
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chi = chi - rho2(i,b,kl)*rho2(a,j,kl)*Omega2(kl)/Omega2(kl)**2 + eta**2
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enddo
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TB(ia,jb) = TB(ia,jb) - 1d0*lambda*chi
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@ -1,5 +1,5 @@
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subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA, &
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dBSE,dTDA,evDyn,singlet,triplet,linearize,eta, &
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dBSE,dTDA,evDyn,singlet,triplet,linearize,eta,regularize, &
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nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc,eG0W0)
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! Perform G0W0 calculation
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@ -24,6 +24,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA, &
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logical,intent(in) :: triplet
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logical,intent(in) :: linearize
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double precision,intent(in) :: eta
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logical,intent(in) :: regularize
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integer,intent(in) :: nBas
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integer,intent(in) :: nC
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@ -124,14 +125,19 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA, &
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!------------------------!
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call self_energy_exchange_diag(nBas,cHF,PHF,ERI_AO,SigX)
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if(regularize) then
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call regularized_self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,EcGM,SigC)
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call regularized_renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,Z)
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else
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call self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,EcGM,SigC)
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!--------------------------------!
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! Compute renormalization factor !
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!--------------------------------!
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call renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,Z)
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end if
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!-----------------------------------!
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! Solve the quasi-particle equation !
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!-----------------------------------!
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@ -1,5 +1,5 @@
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subroutine UG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip, &
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linearize,eta,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,S,ERI,ERI_aaaa,ERI_aabb,ERI_bbbb, &
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linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,S,ERI,ERI_aaaa,ERI_aabb,ERI_bbbb, &
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dipole_int_aa,dipole_int_bb,PHF,cHF,eHF,Vxc,eGW)
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! Perform unrestricted G0W0 calculation
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@ -24,6 +24,7 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,ev
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logical,intent(in) :: spin_flip
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logical,intent(in) :: linearize
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double precision,intent(in) :: eta
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logical,intent(in) :: regularize
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integer,intent(in) :: nBas
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integer,intent(in) :: nC(nspin)
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@ -1,5 +1,5 @@
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subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA, &
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G0W,GW0,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF, &
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G0W,GW0,dBSE,dTDA,evDyn,singlet,triplet,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF, &
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ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc,eG0W0)
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! Perform self-consistent eigenvalue-only GW calculation
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@ -29,6 +29,8 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
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logical,intent(in) :: singlet
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logical,intent(in) :: triplet
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double precision,intent(in) :: eta
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logical,intent(in) :: regularize
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integer,intent(in) :: nBas
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integer,intent(in) :: nC
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integer,intent(in) :: nO
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@ -161,18 +163,34 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
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if(G0W) then
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! call regularized_self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,EcGM,SigC)
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call self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,EcGM,SigC)
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call renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,Z)
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if(regularize) then
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call regularized_self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,EcGM,SigC)
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call regularized_renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,Z)
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else
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call self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,EcGM,SigC)
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call renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,Z)
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end if
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else
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if(regularize) then
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call regularized_self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,EcGM,SigC)
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call regularized_renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,Z)
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else
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! call regularized_self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,EcGM,SigC)
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call self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,EcGM,SigC)
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call renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,Z)
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end if
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end if
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! Solve the quasi-particle equation
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eGW(:) = eHF(:) + SigX(:) + SigC(:) - Vxc(:)
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@ -1,5 +1,5 @@
|
||||
subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA, &
|
||||
G0W,GW0,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta,nBas,nC,nO,nV,nR,nS,ENuc, &
|
||||
G0W,GW0,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc, &
|
||||
EUHF,S,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,PHF,cHF,eHF,Vxc,eG0W0)
|
||||
|
||||
! Perform self-consistent eigenvalue-only GW calculation
|
||||
@ -29,6 +29,7 @@ subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE
|
||||
logical,intent(in) :: spin_conserved
|
||||
logical,intent(in) :: spin_flip
|
||||
double precision,intent(in) :: eta
|
||||
logical,intent(in) :: regularize
|
||||
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC(nspin)
|
||||
@ -1,5 +1,5 @@
|
||||
subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA, &
|
||||
G0W,GW0,dBSE,dTDA,evDyn,singlet,triplet,eta,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF, &
|
||||
G0W,GW0,dBSE,dTDA,evDyn,singlet,triplet,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF, &
|
||||
S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
|
||||
|
||||
! Perform a quasiparticle self-consistent GW calculation
|
||||
@ -27,6 +27,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
|
||||
logical,intent(in) :: singlet
|
||||
logical,intent(in) :: triplet
|
||||
double precision,intent(in) :: eta
|
||||
logical,intent(in) :: regularize
|
||||
|
||||
integer,intent(in) :: nNuc
|
||||
double precision,intent(in) :: ZNuc(nNuc)
|
||||
@ -192,18 +193,34 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
|
||||
|
||||
if(G0W) then
|
||||
|
||||
! call regularized_self_energy_correlation(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,EcGM,SigC)
|
||||
call self_energy_correlation(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,EcGM,SigC)
|
||||
call renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,Z)
|
||||
if(regularize) then
|
||||
|
||||
call regularized_self_energy_correlation(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,EcGM,SigC)
|
||||
call regularized_renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,Z)
|
||||
|
||||
else
|
||||
|
||||
call self_energy_correlation(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,EcGM,SigC)
|
||||
call renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,Z)
|
||||
|
||||
end if
|
||||
|
||||
else
|
||||
|
||||
if(regularize) then
|
||||
|
||||
call regularized_self_energy_correlation(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,EcGM,SigC)
|
||||
call regularized_renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,Z)
|
||||
|
||||
else
|
||||
|
||||
! call regularized_self_energy_correlation(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,EcGM,SigC)
|
||||
call self_energy_correlation(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,EcGM,SigC)
|
||||
call renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,Z)
|
||||
|
||||
endif
|
||||
|
||||
endif
|
||||
|
||||
! Make correlation self-energy Hermitian and transform it back to AO basis
|
||||
|
||||
SigCp = 0.5d0*(SigC + transpose(SigC))
|
||||
@ -1,5 +1,5 @@
|
||||
subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA, &
|
||||
G0W,GW0,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO, &
|
||||
G0W,GW0,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO, &
|
||||
nV,nR,nS,EUHF,S,X,T,V,Hc,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_AO,dipole_int_aa, &
|
||||
dipole_int_bb,PHF,cHF,eHF)
|
||||
|
||||
@ -28,6 +28,7 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE
|
||||
logical,intent(in) :: spin_conserved
|
||||
logical,intent(in) :: spin_flip
|
||||
double precision,intent(in) :: eta
|
||||
logical,intent(in) :: regularize
|
||||
|
||||
integer,intent(in) :: nNuc
|
||||
double precision,intent(in) :: ZNuc(nNuc)
|
||||
87
src/GW/regularized_renormalization_factor.f90
Normal file
87
src/GW/regularized_renormalization_factor.f90
Normal file
@ -0,0 +1,87 @@
|
||||
subroutine regularized_renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,Z)
|
||||
|
||||
! Compute the regularized version of the GW renormalization factor
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
logical,intent(in) :: COHSEX
|
||||
double precision,intent(in) :: eta
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: nV
|
||||
integer,intent(in) :: nR
|
||||
integer,intent(in) :: nS
|
||||
double precision,intent(in) :: e(nBas)
|
||||
double precision,intent(in) :: Omega(nS)
|
||||
double precision,intent(in) :: rho(nBas,nBas,nS)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: i,a,p,jb
|
||||
double precision :: eps
|
||||
|
||||
double precision :: kappa
|
||||
double precision :: fk,dfk
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: Z(nBas)
|
||||
|
||||
! Initialize
|
||||
|
||||
Z(:) = 0d0
|
||||
|
||||
!-----------------------------------------!
|
||||
! Parameters for regularized calculations !
|
||||
!-----------------------------------------!
|
||||
|
||||
kappa = 1.1d0
|
||||
|
||||
! static COHSEX approximation
|
||||
|
||||
if(COHSEX) then
|
||||
|
||||
Z(:) = 1d0
|
||||
return
|
||||
|
||||
else
|
||||
|
||||
! Occupied part of the correlation self-energy
|
||||
|
||||
do p=nC+1,nBas-nR
|
||||
do i=nC+1,nO
|
||||
do jb=1,nS
|
||||
eps = e(p) - e(i) + Omega(jb)
|
||||
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
|
||||
dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps)))
|
||||
dfk = dfk*fk
|
||||
Z(p) = Z(p) - 2d0*rho(p,i,jb)**2*dfk
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
! Virtual part of the correlation self-energy
|
||||
|
||||
do p=nC+1,nBas-nR
|
||||
do a=nO+1,nBas-nR
|
||||
do jb=1,nS
|
||||
eps = e(p) - e(a) - Omega(jb)
|
||||
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
|
||||
dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps)))
|
||||
dfk = dfk*fk
|
||||
Z(p) = Z(p) - 2d0*rho(p,a,jb)**2*(eps/(eps**2 + eta**2))**2
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
end if
|
||||
|
||||
! Compute renormalization factor from derivative of SigC
|
||||
|
||||
Z(:) = 1d0/(1d0 - Z(:))
|
||||
|
||||
end subroutine regularized_renormalization_factor
|
||||
@ -9,7 +9,12 @@ subroutine regularized_self_energy_correlation(COHSEX,eta,nBas,nC,nO,nV,nR,nS,e,
|
||||
|
||||
logical,intent(in) :: COHSEX
|
||||
double precision,intent(in) :: eta
|
||||
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: nV
|
||||
integer,intent(in) :: nR
|
||||
integer,intent(in) :: nS
|
||||
double precision,intent(in) :: e(nBas)
|
||||
double precision,intent(in) :: Omega(nS)
|
||||
double precision,intent(in) :: rho(nBas,nBas,nS)
|
||||
@ -23,7 +23,6 @@ subroutine regularized_self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,
|
||||
|
||||
integer :: i,a,p,q,jb
|
||||
double precision :: eps
|
||||
double precision,external :: SigC_dcgw
|
||||
|
||||
double precision :: kappa
|
||||
double precision :: fk
|
||||
@ -37,9 +36,9 @@ subroutine regularized_self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,
|
||||
|
||||
SigC(:) = 0d0
|
||||
|
||||
!---------------------------------------------!
|
||||
! Parameters for regularized MP2 calculations !
|
||||
!---------------------------------------------!
|
||||
!-----------------------------------------!
|
||||
! Parameters for regularized calculations !
|
||||
!-----------------------------------------!
|
||||
|
||||
kappa = 1.1d0
|
||||
|
||||
@ -9,14 +9,19 @@ subroutine renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,Z)
|
||||
|
||||
logical,intent(in) :: COHSEX
|
||||
double precision,intent(in) :: eta
|
||||
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: nV
|
||||
integer,intent(in) :: nR
|
||||
integer,intent(in) :: nS
|
||||
double precision,intent(in) :: e(nBas)
|
||||
double precision,intent(in) :: Omega(nS)
|
||||
double precision,intent(in) :: rho(nBas,nBas,nS)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: i,j,a,b,x,jb
|
||||
integer :: p,i,a,jb
|
||||
double precision :: eps
|
||||
|
||||
! Output variables
|
||||
@ -38,30 +43,22 @@ subroutine renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,Z)
|
||||
|
||||
! Occupied part of the correlation self-energy
|
||||
|
||||
do x=nC+1,nBas-nR
|
||||
do p=nC+1,nBas-nR
|
||||
do i=nC+1,nO
|
||||
jb = 0
|
||||
do j=nC+1,nO
|
||||
do b=nO+1,nBas-nR
|
||||
jb = jb + 1
|
||||
eps = e(x) - e(i) + Omega(jb)
|
||||
Z(x) = Z(x) - 2d0*rho(x,i,jb)**2*(eps/(eps**2 + eta**2))**2
|
||||
end do
|
||||
do jb=1,nS
|
||||
eps = e(p) - e(i) + Omega(jb)
|
||||
Z(p) = Z(p) - 2d0*rho(p,i,jb)**2*(eps/(eps**2 + eta**2))**2
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
! Virtual part of the correlation self-energy
|
||||
|
||||
do x=nC+1,nBas-nR
|
||||
do p=nC+1,nBas-nR
|
||||
do a=nO+1,nBas-nR
|
||||
jb = 0
|
||||
do j=nC+1,nO
|
||||
do b=nO+1,nBas-nR
|
||||
jb = jb + 1
|
||||
eps = e(x) - e(a) - Omega(jb)
|
||||
Z(x) = Z(x) - 2d0*rho(x,a,jb)**2*(eps/(eps**2 + eta**2))**2
|
||||
end do
|
||||
do jb=1,nS
|
||||
eps = e(p) - e(a) - Omega(jb)
|
||||
Z(p) = Z(p) - 2d0*rho(p,a,jb)**2*(eps/(eps**2 + eta**2))**2
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
@ -9,7 +9,12 @@ subroutine self_energy_correlation(COHSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,Ec
|
||||
|
||||
logical,intent(in) :: COHSEX
|
||||
double precision,intent(in) :: eta
|
||||
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC
|
||||
integer,intent(in) :: nO
|
||||
integer,intent(in) :: nV
|
||||
integer,intent(in) :: nR
|
||||
integer,intent(in) :: nS
|
||||
double precision,intent(in) :: e(nBas)
|
||||
double precision,intent(in) :: Omega(nS)
|
||||
double precision,intent(in) :: rho(nBas,nBas,nS)
|
||||
@ -23,7 +23,6 @@ subroutine self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega,r
|
||||
|
||||
integer :: i,a,p,q,jb
|
||||
double precision :: eps
|
||||
double precision,external :: SigC_dcgw
|
||||
|
||||
! Output variables
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
subroutine ufBSE(eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF,eGW)
|
||||
subroutine ufBSE(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF,eGW)
|
||||
|
||||
! Unfold BSE@GW equations
|
||||
|
||||
@ -7,7 +7,6 @@ subroutine ufBSE(eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF,eGW)
|
||||
|
||||
! Input variables
|
||||
|
||||
double precision,intent(in) :: eta
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC
|
||||
integer,intent(in) :: nO
|
||||
@ -1,4 +1,4 @@
|
||||
subroutine ufG0W0(eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
|
||||
subroutine ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
|
||||
|
||||
! Unfold G0W0 equations
|
||||
|
||||
@ -7,7 +7,6 @@ subroutine ufG0W0(eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
|
||||
|
||||
! Input variables
|
||||
|
||||
double precision,intent(in) :: eta
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC
|
||||
integer,intent(in) :: nO
|
||||
@ -1,4 +1,4 @@
|
||||
subroutine ufGW(eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
|
||||
subroutine ufGW(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
|
||||
|
||||
! Unfold GW equations
|
||||
|
||||
@ -7,7 +7,6 @@ subroutine ufGW(eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
|
||||
|
||||
! Input variables
|
||||
|
||||
double precision,intent(in) :: eta
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC
|
||||
integer,intent(in) :: nO
|
||||
111
src/GW/unrestricted_regularized_renormalization_factor.f90
Normal file
111
src/GW/unrestricted_regularized_renormalization_factor.f90
Normal file
@ -0,0 +1,111 @@
|
||||
subroutine unrestricted_regularized_renormalization_factor(eta,nBas,nC,nO,nV,nR,nSt,e,Omega,rho,Z)
|
||||
|
||||
! Compute the renormalization factor in the unrestricted formalism
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
double precision,intent(in) :: eta
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC(nspin)
|
||||
integer,intent(in) :: nO(nspin)
|
||||
integer,intent(in) :: nV(nspin)
|
||||
integer,intent(in) :: nR(nspin)
|
||||
integer,intent(in) :: nSt
|
||||
double precision,intent(in) :: e(nBas,nspin)
|
||||
double precision,intent(in) :: Omega(nSt)
|
||||
double precision,intent(in) :: rho(nBas,nBas,nSt,nspin)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: i,a,p,jb
|
||||
double precision :: eps
|
||||
|
||||
double precision :: kappa
|
||||
double precision :: fk,dfk
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: Z(nBas,nspin)
|
||||
|
||||
! Initialize
|
||||
|
||||
Z(:,:) = 0d0
|
||||
|
||||
!-----------------------------------------!
|
||||
! Parameters for regularized calculations !
|
||||
!-----------------------------------------!
|
||||
|
||||
kappa = 1.1d0
|
||||
|
||||
!--------------!
|
||||
! Spin-up part !
|
||||
!--------------!
|
||||
|
||||
! Occupied part of the renormalization factor
|
||||
|
||||
do p=nC(1)+1,nBas-nR(1)
|
||||
do i=nC(1)+1,nO(1)
|
||||
do jb=1,nSt
|
||||
eps = e(p,1) - e(i,1) + Omega(jb)
|
||||
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
|
||||
dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps)))
|
||||
dfk = dfk*fk
|
||||
Z(p,1) = Z(p,1) + rho(p,i,jb,1)**2*dfk
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
! Virtual part of the correlation self-energy
|
||||
|
||||
do p=nC(1)+1,nBas-nR(1)
|
||||
do a=nO(1)+1,nBas-nR(1)
|
||||
do jb=1,nSt
|
||||
eps = e(p,1) - e(a,1) - Omega(jb)
|
||||
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
|
||||
dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps)))
|
||||
dfk = dfk*fk
|
||||
Z(p,1) = Z(p,1) + rho(p,a,jb,1)**2*dfk
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
!----------------!
|
||||
! Spin-down part !
|
||||
!----------------!
|
||||
|
||||
! Occupied part of the correlation self-energy
|
||||
|
||||
do p=nC(2)+1,nBas-nR(2)
|
||||
do i=nC(2)+1,nO(2)
|
||||
do jb=1,nSt
|
||||
eps = e(p,2) - e(i,2) + Omega(jb)
|
||||
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
|
||||
dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps)))
|
||||
dfk = dfk*fk
|
||||
Z(p,2) = Z(p,2) + rho(p,i,jb,2)**2*dfk
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
! Virtual part of the correlation self-energy
|
||||
|
||||
do p=nC(2)+1,nBas-nR(2)
|
||||
do a=nO(2)+1,nBas-nR(2)
|
||||
do jb=1,nSt
|
||||
eps = e(p,2) - e(a,2) - Omega(jb)
|
||||
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
|
||||
dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps)))
|
||||
dfk = dfk*fk
|
||||
Z(p,2) = Z(p,2) + rho(p,a,jb,2)**2*dfk
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
! Final rescaling
|
||||
|
||||
Z(:,:) = 1d0/(1d0 + Z(:,:))
|
||||
|
||||
end subroutine unrestricted_regularized_renormalization_factor
|
||||
133
src/GW/unrestricted_regularized_self_energy_correlation.f90
Normal file
133
src/GW/unrestricted_regularized_self_energy_correlation.f90
Normal file
@ -0,0 +1,133 @@
|
||||
subroutine unrestricted_self_energy_correlation(eta,nBas,nC,nO,nV,nR,nSt,e,Omega,rho,SigC,EcGM)
|
||||
|
||||
! Compute diagonal of the correlation part of the self-energy
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
double precision,intent(in) :: eta
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC(nspin)
|
||||
integer,intent(in) :: nO(nspin)
|
||||
integer,intent(in) :: nV(nspin)
|
||||
integer,intent(in) :: nR(nspin)
|
||||
integer,intent(in) :: nSt
|
||||
double precision,intent(in) :: e(nBas,nspin)
|
||||
double precision,intent(in) :: Omega(nSt)
|
||||
double precision,intent(in) :: rho(nBas,nBas,nSt,nspin)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: i,a,p,q,jb
|
||||
double precision :: eps
|
||||
|
||||
double precision :: kappa
|
||||
double precision :: fk
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: SigC(nBas,nBas,nspin)
|
||||
double precision :: EcGM(nspin)
|
||||
|
||||
! Initialize
|
||||
|
||||
SigC(:,:,:) = 0d0
|
||||
EcGM(:) = 0d0
|
||||
|
||||
!-----------------------------------------!
|
||||
! Parameters for regularized calculations !
|
||||
!-----------------------------------------!
|
||||
|
||||
kappa = 1.1d0
|
||||
|
||||
!--------------!
|
||||
! Spin-up part !
|
||||
!--------------!
|
||||
|
||||
! Occupied part of the correlation self-energy
|
||||
|
||||
do p=nC(1)+1,nBas-nR(1)
|
||||
do q=nC(1)+1,nBas-nR(1)
|
||||
do i=nC(1)+1,nO(1)
|
||||
do jb=1,nSt
|
||||
eps = e(p,1) - e(i,1) + Omega(jb)
|
||||
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
|
||||
SigC(p,q,1) = SigC(p,q,1) + rho(p,i,jb,1)*rho(q,i,jb,1)*eps/(eps**2 + eta**2)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
! Virtual part of the correlation self-energy
|
||||
|
||||
do p=nC(1)+1,nBas-nR(1)
|
||||
do q=nC(1)+1,nBas-nR(1)
|
||||
do a=nO(1)+1,nBas-nR(1)
|
||||
do jb=1,nSt
|
||||
eps = e(p,1) - e(a,1) - Omega(jb)
|
||||
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
|
||||
SigC(p,q,1) = SigC(p,q,1) + rho(p,a,jb,1)*rho(q,a,jb,1)*eps/(eps**2 + eta**2)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
! GM correlation energy
|
||||
|
||||
do i=nC(1)+1,nO(1)
|
||||
do a=nO(1)+1,nBas-nR(1)
|
||||
do jb=1,nSt
|
||||
eps = e(a,1) - e(i,1) + Omega(jb)
|
||||
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
|
||||
EcGM(1) = EcGM(1) - rho(a,i,jb,1)**2*eps/(eps**2 + eta**2)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
!----------------!
|
||||
! Spin-down part !
|
||||
!----------------!
|
||||
|
||||
! Occupied part of the correlation self-energy
|
||||
|
||||
do p=nC(2)+1,nBas-nR(2)
|
||||
do q=nC(2)+1,nBas-nR(2)
|
||||
do i=nC(2)+1,nO(2)
|
||||
do jb=1,nSt
|
||||
eps = e(p,2) - e(i,2) + Omega(jb)
|
||||
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
|
||||
SigC(p,q,2) = SigC(p,q,2) + rho(p,i,jb,2)*rho(q,i,jb,2)*eps/(eps**2 + eta**2)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
! Virtual part of the correlation self-energy
|
||||
|
||||
do p=nC(2)+1,nBas-nR(2)
|
||||
do q=nC(2)+1,nBas-nR(2)
|
||||
do a=nO(2)+1,nBas-nR(2)
|
||||
do jb=1,nSt
|
||||
eps = e(p,2) - e(a,2) - Omega(jb)
|
||||
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
|
||||
SigC(p,q,2) = SigC(p,q,2) + rho(p,a,jb,2)*rho(q,a,jb,2)*eps/(eps**2 + eta**2)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
! GM correlation energy
|
||||
|
||||
do i=nC(2)+1,nO(2)
|
||||
do a=nO(2)+1,nBas-nR(2)
|
||||
do jb=1,nSt
|
||||
eps = e(a,2) - e(i,2) + Omega(jb)
|
||||
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
|
||||
EcGM(2) = EcGM(2) - rho(a,i,jb,2)**2*eps/(eps**2 + eta**2)
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
end subroutine unrestricted_self_energy_correlation
|
||||
126
src/GW/unrestricted_regularized_self_energy_correlation_diag.f90
Normal file
126
src/GW/unrestricted_regularized_self_energy_correlation_diag.f90
Normal file
@ -0,0 +1,126 @@
|
||||
subroutine unrestricted_regularized_self_energy_correlation_diag(eta,nBas,nC,nO,nV,nR,nSt,e,Omega,rho,SigC,EcGM)
|
||||
|
||||
! Compute diagonal of the correlation part of the self-energy
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
double precision,intent(in) :: eta
|
||||
integer,intent(in) :: nBas
|
||||
integer,intent(in) :: nC(nspin)
|
||||
integer,intent(in) :: nO(nspin)
|
||||
integer,intent(in) :: nV(nspin)
|
||||
integer,intent(in) :: nR(nspin)
|
||||
integer,intent(in) :: nSt
|
||||
double precision,intent(in) :: e(nBas,nspin)
|
||||
double precision,intent(in) :: Omega(nSt)
|
||||
double precision,intent(in) :: rho(nBas,nBas,nSt,nspin)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: i,a,p,q,jb
|
||||
double precision :: eps
|
||||
|
||||
double precision :: kappa
|
||||
double precision :: fk
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: SigC(nBas,nspin)
|
||||
double precision :: EcGM(nspin)
|
||||
|
||||
! Initialize
|
||||
|
||||
SigC(:,:) = 0d0
|
||||
EcGM(:) = 0d0
|
||||
|
||||
!-----------------------------------------!
|
||||
! Parameters for regularized calculations !
|
||||
!-----------------------------------------!
|
||||
|
||||
kappa = 1.1d0
|
||||
|
||||
!--------------!
|
||||
! Spin-up part !
|
||||
!--------------!
|
||||
|
||||
! Occupied part of the correlation self-energy
|
||||
|
||||
do p=nC(1)+1,nBas-nR(1)
|
||||
do i=nC(1)+1,nO(1)
|
||||
do jb=1,nSt
|
||||
eps = e(p,1) - e(i,1) + Omega(jb)
|
||||
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
|
||||
SigC(p,1) = SigC(p,1) + rho(p,i,jb,1)**2*fk
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
! Virtual part of the correlation self-energy
|
||||
|
||||
do p=nC(1)+1,nBas-nR(1)
|
||||
do a=nO(1)+1,nBas-nR(1)
|
||||
do jb=1,nSt
|
||||
eps = e(p,1) - e(a,1) - Omega(jb)
|
||||
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
|
||||
SigC(p,1) = SigC(p,1) + rho(p,a,jb,1)**2*fk
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
! GM correlation energy
|
||||
|
||||
do i=nC(1)+1,nO(1)
|
||||
do a=nO(1)+1,nBas-nR(1)
|
||||
do jb=1,nSt
|
||||
eps = e(a,1) - e(i,1) + Omega(jb)
|
||||
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
|
||||
EcGM(1) = EcGM(1) - rho(a,i,jb,1)**2*fk
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
!----------------!
|
||||
! Spin-down part !
|
||||
!----------------!
|
||||
|
||||
! Occupied part of the correlation self-energy
|
||||
|
||||
do p=nC(2)+1,nBas-nR(2)
|
||||
do i=nC(2)+1,nO(2)
|
||||
do jb=1,nSt
|
||||
eps = e(p,2) - e(i,2) + Omega(jb)
|
||||
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
|
||||
SigC(p,2) = SigC(p,2) + rho(p,i,jb,2)**2*fk
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
! Virtual part of the correlation self-energy
|
||||
|
||||
do p=nC(2)+1,nBas-nR(2)
|
||||
do a=nO(2)+1,nBas-nR(2)
|
||||
do jb=1,nSt
|
||||
eps = e(p,2) - e(a,2) - Omega(jb)
|
||||
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
|
||||
SigC(p,2) = SigC(p,2) + rho(p,a,jb,2)**2*fk
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
! GM correlation energy
|
||||
|
||||
do i=nC(2)+1,nO(2)
|
||||
do a=nO(2)+1,nBas-nR(2)
|
||||
do jb=1,nSt
|
||||
eps = e(a,2) - e(i,2) + Omega(jb)
|
||||
fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
|
||||
EcGM(2) = EcGM(2) - rho(a,i,jb,2)**2*fk
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
|
||||
end subroutine unrestricted_regularized_self_energy_correlation_diag
|
||||
@ -20,7 +20,7 @@ subroutine unrestricted_renormalization_factor(eta,nBas,nC,nO,nV,nR,nSt,e,Omega,
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: i,j,a,b,p,q,jb
|
||||
integer :: i,a,p,jb
|
||||
double precision :: eps
|
||||
|
||||
! Output variables
|
||||
@ -20,7 +20,7 @@ subroutine unrestricted_self_energy_correlation(eta,nBas,nC,nO,nV,nR,nSt,e,Omega
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: i,j,a,b,p,q,jb
|
||||
integer :: i,a,p,q,jb
|
||||
double precision :: eps
|
||||
|
||||
! Output variables
|
||||
@ -20,7 +20,7 @@ subroutine unrestricted_self_energy_correlation_diag(eta,nBas,nC,nO,nV,nR,nSt,e,
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: i,j,a,b,p,q,jb
|
||||
integer :: i,a,p,q,jb
|
||||
double precision :: eps
|
||||
|
||||
! Output variables
|
||||
@ -1,10 +0,0 @@
|
||||
default:
|
||||
ninja
|
||||
make -C ..
|
||||
|
||||
clean:
|
||||
ninja -t clean
|
||||
|
||||
debug:
|
||||
ninja -t clean
|
||||
make -C .. debug
|
||||
@ -1,78 +0,0 @@
|
||||
subroutine Sangalli_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,OmRPA,OmBSE,rho,A_dyn)
|
||||
|
||||
! Compute the dynamic part of the Bethe-Salpeter equation matrices
|
||||
|
||||
implicit none
|
||||
include 'parameters.h'
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
|
||||
double precision,intent(in) :: eta
|
||||
double precision,intent(in) :: lambda
|
||||
double precision,intent(in) :: eGW(nBas)
|
||||
double precision,intent(in) :: OmRPA(nS)
|
||||
double precision,intent(in) :: OmBSE
|
||||
double precision,intent(in) :: rho(nBas,nBas,nS)
|
||||
|
||||
! Local variables
|
||||
|
||||
integer :: maxS
|
||||
double precision :: chi
|
||||
double precision :: eps
|
||||
integer :: i,j,a,b,ia,jb,kc
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: A_dyn(nS,nS)
|
||||
|
||||
! Initialization
|
||||
|
||||
A_dyn(:,:) = 0d0
|
||||
|
||||
! Number of poles taken into account
|
||||
|
||||
maxS = nS
|
||||
|
||||
! Build dynamic A matrix
|
||||
|
||||
do
|
||||
|
||||
|
||||
(ERI(i,k,j,c)*KroneckerDelta(a,b) + ERI(k,a,c,b)*KroneckerDelta(i,j))*(X)
|
||||
|
||||
ia = 0
|
||||
do i=nC+1,nO
|
||||
do a=nO+1,nBas-nR
|
||||
ia = ia + 1
|
||||
jb = 0
|
||||
do j=nC+1,nO
|
||||
do b=nO+1,nBas-nR
|
||||
jb = jb + 1
|
||||
|
||||
chi = 0d0
|
||||
do kc=1,maxS
|
||||
|
||||
chi = chi + rho(i,j,kc)*rho(a,b,kc)*OmRPA(kc)/(OmRPA(kc)**2 + eta**2)
|
||||
|
||||
enddo
|
||||
|
||||
A_dyn(ia,jb) = A_dyn(ia,jb) - 4d0*lambda*chi
|
||||
|
||||
chi = 0d0
|
||||
do kc=1,maxS
|
||||
do ld=1,maxS
|
||||
|
||||
eps = OmBSE - (OmRPA(kc) + OmRPA(ld))
|
||||
chi = chi + cRPA(ia,kc,ld)*cRPA(jb,kc,ld)*eps/(eps**2 + (2d0*eta)**2)
|
||||
|
||||
enddo
|
||||
|
||||
A_dyn(ia,jb) = A_dyn(ia,jb) - 2d0*lambda*chi
|
||||
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end subroutine Sangalli_A_matrix_dynamic
|
||||
@ -1,65 +0,0 @@
|
||||
subroutine excitation_density_RI(nBas,nC,nO,nR,nS,c,G,XpY,rho)
|
||||
|
||||
! Compute excitation densities in the RI approximation
|
||||
|
||||
implicit none
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nBas,nC,nO,nR,nS
|
||||
double precision,intent(in) :: c(nBas,nBas),G(nBas,nBas,nBas,nBas),XpY(nS,nS)
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision,allocatable :: scr(:,:,:)
|
||||
integer :: mu,nu,la,si,ia,jb,x,y,j,b
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: rho(nBas,nBas,nS)
|
||||
|
||||
! Memory allocation
|
||||
allocate(scr(nBas,nBas,nS))
|
||||
|
||||
rho(:,:,:) = 0d0
|
||||
do nu=1,nBas
|
||||
do si=1,nBas
|
||||
do ia=1,nS
|
||||
jb = 0
|
||||
do j=nC+1,nO
|
||||
do b=nO+1,nBas-nR
|
||||
jb = jb + 1
|
||||
rho(nu,si,ia) = rho(nu,si,ia) + c(nu,j)*XpY(ia,jb)*c(si,b)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
scr(:,:,:) = 0d0
|
||||
do mu=1,nBas
|
||||
do la=1,nBas
|
||||
do ia=1,nS
|
||||
do nu=1,nBas
|
||||
do si=1,nBas
|
||||
scr(mu,la,ia) = scr(mu,la,ia) + G(mu,nu,la,si)*rho(nu,si,ia)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
rho(:,:,:) = 0d0
|
||||
do ia=1,nS
|
||||
do x=nC+1,nBas-nR
|
||||
do y=nC+1,nBas-nR
|
||||
do mu=1,nBas
|
||||
do la=1,nBas
|
||||
rho(x,y,ia) = rho(x,y,ia) + c(mu,x)*scr(mu,la,ia)*c(la,y)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end subroutine excitation_density_RI
|
||||
@ -1,65 +0,0 @@
|
||||
subroutine excitation_density_SOSEX_RI(nBas,nC,nO,nR,nS,c,G,XpY,rho)
|
||||
|
||||
! Compute excitation densities
|
||||
|
||||
implicit none
|
||||
|
||||
! Input variables
|
||||
|
||||
integer,intent(in) :: nBas,nC,nO,nR,nS
|
||||
double precision,intent(in) :: c(nBas,nBas),G(nBas,nBas,nBas,nBas),XpY(nS,nS)
|
||||
|
||||
! Local variables
|
||||
|
||||
double precision,allocatable :: scr(:,:,:)
|
||||
integer :: mu,nu,la,si,ia,jb,x,y,j,b
|
||||
|
||||
! Output variables
|
||||
|
||||
double precision,intent(out) :: rho(nBas,nBas,nS)
|
||||
|
||||
! Memory allocation
|
||||
allocate(scr(nBas,nBas,nS))
|
||||
|
||||
rho(:,:,:) = 0d0
|
||||
do nu=1,nBas
|
||||
do si=1,nBas
|
||||
do ia=1,nS
|
||||
jb = 0
|
||||
do j=nC+1,nO
|
||||
do b=nO+1,nBas-nR
|
||||
jb = jb + 1
|
||||
rho(nu,si,ia) = rho(nu,si,ia) + c(nu,j)*XpY(ia,jb)*c(si,b)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
scr(:,:,:) = 0d0
|
||||
do mu=1,nBas
|
||||
do la=1,nBas
|
||||
do ia=1,nS
|
||||
do nu=1,nBas
|
||||
do si=1,nBas
|
||||
scr(mu,la,ia) = scr(mu,la,ia) + G(mu,nu,la,si)*rho(nu,si,ia)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
rho(:,:,:) = 0d0
|
||||
do ia=1,nS
|
||||
do x=nC+1,nBas-nR
|
||||
do y=nC+1,nBas-nR
|
||||
do mu=1,nBas
|
||||
do la=1,nBas
|
||||
rho(x,y,ia) = rho(x,y,ia) + c(mu,x)*scr(mu,la,ia)*c(la,y)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end subroutine excitation_density_SOSEX_RI
|
||||
@ -124,14 +124,19 @@ program QuAcK
|
||||
|
||||
integer :: maxSCF_GF,n_diis_GF,renormGF
|
||||
double precision :: thresh_GF
|
||||
logical :: DIIS_GF,linGF
|
||||
logical :: DIIS_GF,linGF,regGF
|
||||
double precision :: eta_GF
|
||||
|
||||
integer :: maxSCF_GW,n_diis_GW
|
||||
double precision :: thresh_GW
|
||||
logical :: DIIS_GW,COHSEX,SOSEX,TDA_W,G0W,GW0,linGW
|
||||
logical :: DIIS_GW,COHSEX,SOSEX,TDA_W,G0W,GW0,linGW,regGW
|
||||
double precision :: eta_GW
|
||||
|
||||
integer :: maxSCF_GT,n_diis_GT
|
||||
double precision :: thresh_GT
|
||||
logical :: DIIS_GT,TDA_T,linGT,regGT
|
||||
double precision :: eta_GT
|
||||
|
||||
logical :: BSE,dBSE,dTDA,evDyn
|
||||
|
||||
integer :: nMC,nEq,nWalk,nPrint,iSeed
|
||||
@ -176,9 +181,10 @@ program QuAcK
|
||||
call read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_type,mix,dostab, &
|
||||
maxSCF_CC,thresh_CC,DIIS_CC,n_diis_CC, &
|
||||
TDA,singlet,triplet,spin_conserved,spin_flip, &
|
||||
maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,eta_GF,renormGF, &
|
||||
maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW,linGW,eta_GW, &
|
||||
maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,eta_GF,renormGF,regGF, &
|
||||
maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW,linGW,eta_GW,regGW, &
|
||||
COHSEX,SOSEX,TDA_W,G0W,GW0, &
|
||||
maxSCF_GT,thresh_GT,DIIS_GT,n_diis_GT,linGT,eta_GT,regGT,TDA_T, &
|
||||
doACFDT,exchange_kernel,doXBS, &
|
||||
BSE,dBSE,dTDA,evDyn, &
|
||||
nMC,nEq,nWalk,dt,nPrint,iSeed,doDrift)
|
||||
@ -868,13 +874,14 @@ program QuAcK
|
||||
|
||||
if(unrestricted) then
|
||||
|
||||
call UG0F2(BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,linGF,eta_GF,nBas,nC,nO,nV,nR,nS,ENuc,EUHF, &
|
||||
S,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_aa,dipole_int_bb,eHF)
|
||||
call UG0F2(BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,linGF,eta_GF,regGF, &
|
||||
nBas,nC,nO,nV,nR,nS,ENuc,EUHF,S,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb, &
|
||||
dipole_int_aa,dipole_int_bb,eHF)
|
||||
|
||||
else
|
||||
|
||||
call G0F2(BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,linGF, &
|
||||
eta_GF,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF)
|
||||
call G0F2(BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,linGF,eta_GF,regGF, &
|
||||
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int_MO,eHF)
|
||||
|
||||
end if
|
||||
|
||||
@ -897,13 +904,13 @@ program QuAcK
|
||||
if(unrestricted) then
|
||||
|
||||
call evUGF2(maxSCF_GF,thresh_GF,n_diis_GF,BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip, &
|
||||
eta_GF,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,S,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb, &
|
||||
eta_GF,regGF,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,S,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb, &
|
||||
dipole_int_aa,dipole_int_bb,cHF,eHF)
|
||||
|
||||
else
|
||||
|
||||
call evGF2(BSE,TDA,dBSE,dTDA,evDyn,maxSCF_GF,thresh_GF,n_diis_GF, &
|
||||
singlet,triplet,linGF,eta_GF,nBas,nC,nO,nV,nR,nS,ENuc,ERHF, &
|
||||
singlet,triplet,linGF,eta_GF,regGF,nBas,nC,nO,nV,nR,nS,ENuc,ERHF, &
|
||||
ERI_MO,dipole_int_MO,eHF)
|
||||
|
||||
end if
|
||||
@ -926,13 +933,13 @@ program QuAcK
|
||||
|
||||
if(unrestricted) then
|
||||
|
||||
call qsUGF2(maxSCF_GF,thresh_GF,n_diis_GF,BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta_GF, &
|
||||
call qsUGF2(maxSCF_GF,thresh_GF,n_diis_GF,BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta_GF,regGF, &
|
||||
nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EUHF,S,X,T,V,Hc,ERI_AO, &
|
||||
ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,eHF)
|
||||
|
||||
else
|
||||
|
||||
call qsGF2(maxSCF_GF,thresh_GF,n_diis_GF,BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta_GF,nNuc,ZNuc,rNuc,ENuc, &
|
||||
call qsGF2(maxSCF_GF,thresh_GF,n_diis_GF,BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta_GF,regGF,nNuc,ZNuc,rNuc,ENuc, &
|
||||
nBas,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
|
||||
|
||||
end if
|
||||
@ -989,7 +996,7 @@ program QuAcK
|
||||
if(unrestricted) then
|
||||
|
||||
call UG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip, &
|
||||
linGW,eta_GW,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,S,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb, &
|
||||
linGW,eta_GW,regGW,nBas,nC,nO,nV,nR,nS,ENuc,EUHF,S,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb, &
|
||||
dipole_int_aa,dipole_int_bb,PHF,cHF,eHF,Vxc,eG0W0)
|
||||
else
|
||||
|
||||
@ -997,10 +1004,10 @@ program QuAcK
|
||||
|
||||
if(SOSEX) then
|
||||
call G0W0_SOSEX(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet, &
|
||||
eta_GW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc,eG0W0)
|
||||
eta_GW,regGW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc,eG0W0)
|
||||
else
|
||||
call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet, &
|
||||
linGW,eta_GW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc,eG0W0)
|
||||
linGW,eta_GW,regGW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc,eG0W0)
|
||||
end if
|
||||
|
||||
end if
|
||||
@ -1023,14 +1030,14 @@ program QuAcK
|
||||
if(unrestricted) then
|
||||
|
||||
call evUGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA, &
|
||||
G0W,GW0,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta_GW,nBas,nC,nO,nV,nR,nS,ENuc, &
|
||||
G0W,GW0,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta_GW,regGW,nBas,nC,nO,nV,nR,nS,ENuc, &
|
||||
EUHF,S,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_aa,dipole_int_bb, &
|
||||
PHF,cHF,eHF,Vxc,eG0W0)
|
||||
|
||||
else
|
||||
|
||||
call evGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX, &
|
||||
BSE,TDA_W,TDA,G0W,GW0,dBSE,dTDA,evDyn,singlet,triplet,eta_GW, &
|
||||
BSE,TDA_W,TDA,G0W,GW0,dBSE,dTDA,evDyn,singlet,triplet,eta_GW,regGW, &
|
||||
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc,eG0W0)
|
||||
end if
|
||||
call cpu_time(end_evGW)
|
||||
@ -1052,14 +1059,14 @@ program QuAcK
|
||||
if(unrestricted) then
|
||||
|
||||
call qsUGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA, &
|
||||
G0W,GW0,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta_GW,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO, &
|
||||
G0W,GW0,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta_GW,regGW,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO, &
|
||||
nV,nR,nS,EUHF,S,X,T,V,Hc,ERI_AO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_AO, &
|
||||
dipole_int_aa,dipole_int_bb,PHF,cHF,eHF)
|
||||
|
||||
else
|
||||
|
||||
call qsGW(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS,COHSEX, &
|
||||
BSE,TDA_W,TDA,G0W,GW0,dBSE,dTDA,evDyn,singlet,triplet,eta_GW,nNuc,ZNuc,rNuc,ENuc, &
|
||||
BSE,TDA_W,TDA,G0W,GW0,dBSE,dTDA,evDyn,singlet,triplet,eta_GW,regGW,nNuc,ZNuc,rNuc,ENuc, &
|
||||
nBas,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
|
||||
|
||||
end if
|
||||
@ -1079,7 +1086,7 @@ program QuAcK
|
||||
if(doufG0W0) then
|
||||
|
||||
call cpu_time(start_ufGW)
|
||||
call ufG0W0(eta_GW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
|
||||
call ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
|
||||
call cpu_time(end_ufGW)
|
||||
|
||||
t_ufGW = end_ufGW - start_ufGW
|
||||
@ -1095,14 +1102,14 @@ program QuAcK
|
||||
if(doufGW) then
|
||||
|
||||
call cpu_time(start_ufGW)
|
||||
call ufGW(eta_GW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
|
||||
call ufGW(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF)
|
||||
call cpu_time(end_ufGW)
|
||||
|
||||
t_ufGW = end_ufGW - start_ufGW
|
||||
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ufGW = ',t_ufGW,' seconds'
|
||||
write(*,*)
|
||||
|
||||
! call ufBSE(eta_GW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,eG0W0)
|
||||
! call ufBSE(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,eG0W0)
|
||||
|
||||
end if
|
||||
|
||||
@ -1115,8 +1122,8 @@ program QuAcK
|
||||
if(doG0T0) then
|
||||
|
||||
call cpu_time(start_G0T0)
|
||||
call G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet, &
|
||||
linGW,eta_GW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO, &
|
||||
call G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet, &
|
||||
linGT,eta_GT,regGT,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO, &
|
||||
PHF,cHF,eHF,Vxc,eG0T0)
|
||||
call cpu_time(end_G0T0)
|
||||
|
||||
@ -1133,8 +1140,8 @@ program QuAcK
|
||||
if(doevGT) then
|
||||
|
||||
call cpu_time(start_evGT)
|
||||
call evGT(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS, &
|
||||
BSE,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta_GW, &
|
||||
call evGT(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, &
|
||||
BSE,TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta_GT,regGT, &
|
||||
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO, &
|
||||
PHF,cHF,eHF,Vxc,eG0T0)
|
||||
call cpu_time(end_evGT)
|
||||
@ -1153,9 +1160,10 @@ program QuAcK
|
||||
|
||||
call cpu_time(start_qsGT)
|
||||
|
||||
call qsGT(maxSCF_GW,thresh_GW,n_diis_GW,doACFDT,exchange_kernel,doXBS, &
|
||||
BSE,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta_GW,nNuc,ZNuc,rNuc,ENuc, &
|
||||
nBas,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
|
||||
call qsGT(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, &
|
||||
BSE,TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta_GT,regGT, &
|
||||
nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc, &
|
||||
ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
|
||||
|
||||
call cpu_time(end_qsGT)
|
||||
|
||||
|
||||
@ -1,9 +1,10 @@
|
||||
subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_type,mix,dostab, &
|
||||
maxSCF_CC,thresh_CC,DIIS_CC,n_diis_CC, &
|
||||
TDA,singlet,triplet,spin_conserved,spin_flip, &
|
||||
maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,eta_GF,renormGF, &
|
||||
maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW,linGW,eta_GW, &
|
||||
maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,eta_GF,renormGF,regGF, &
|
||||
maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW,linGW,eta_GW,regGW, &
|
||||
COHSEX,SOSEX,TDA_W,G0W,GW0, &
|
||||
maxSCF_GT,thresh_GT,DIIS_GT,n_diis_GT,linGT,eta_GT,regGT,TDA_T, &
|
||||
doACFDT,exchange_kernel,doXBS, &
|
||||
BSE,dBSE,dTDA,evDyn, &
|
||||
nMC,nEq,nWalk,dt,nPrint,iSeed,doDrift)
|
||||
@ -41,6 +42,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
|
||||
logical,intent(out) :: linGF
|
||||
integer,intent(out) :: renormGF
|
||||
double precision,intent(out) :: eta_GF
|
||||
logical,intent(out) :: regGF
|
||||
|
||||
integer,intent(out) :: maxSCF_GW
|
||||
double precision,intent(out) :: thresh_GW
|
||||
@ -53,6 +55,16 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
|
||||
logical,intent(out) :: GW0
|
||||
logical,intent(out) :: linGW
|
||||
double precision,intent(out) :: eta_GW
|
||||
logical,intent(out) :: regGW
|
||||
|
||||
integer,intent(out) :: maxSCF_GT
|
||||
double precision,intent(out) :: thresh_GT
|
||||
logical,intent(out) :: DIIS_GT
|
||||
integer,intent(out) :: n_diis_GT
|
||||
logical,intent(out) :: TDA_T
|
||||
logical,intent(out) :: linGT
|
||||
double precision,intent(out) :: eta_GT
|
||||
logical,intent(out) :: regGT
|
||||
|
||||
logical,intent(out) :: doACFDT
|
||||
logical,intent(out) :: exchange_kernel
|
||||
@ -73,7 +85,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
|
||||
|
||||
! Local variables
|
||||
|
||||
character(len=1) :: answer1,answer2,answer3,answer4,answer5,answer6,answer7
|
||||
character(len=1) :: answer1,answer2,answer3,answer4,answer5,answer6,answer7,answer8
|
||||
|
||||
! Open file with method specification
|
||||
|
||||
@ -135,7 +147,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
|
||||
if(answer4 == 'T') spin_conserved = .true.
|
||||
if(answer5 == 'T') spin_flip = .true.
|
||||
|
||||
! Read Green function options
|
||||
! Read GF options
|
||||
|
||||
maxSCF_GF = 64
|
||||
thresh_GF = 1d-5
|
||||
@ -144,12 +156,14 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
|
||||
linGF = .false.
|
||||
eta_GF = 0d0
|
||||
renormGF = 0
|
||||
regGF = .false.
|
||||
|
||||
read(1,*)
|
||||
read(1,*) maxSCF_GF,thresh_GF,answer1,n_diis_GF,answer2,eta_GF,renormGF
|
||||
read(1,*) maxSCF_GF,thresh_GF,answer1,n_diis_GF,answer2,eta_GF,renormGF,answer3
|
||||
|
||||
if(answer1 == 'T') DIIS_GF = .true.
|
||||
if(answer2 == 'T') linGF = .true.
|
||||
if(answer3 == 'T') regGF = .true.
|
||||
if(.not.DIIS_GF) n_diis_GF = 1
|
||||
|
||||
! Read GW options
|
||||
@ -160,6 +174,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
|
||||
n_diis_GW = 5
|
||||
linGW = .false.
|
||||
eta_GW = 0d0
|
||||
regGW = .false.
|
||||
COHSEX = .false.
|
||||
SOSEX = .false.
|
||||
TDA_W = .false.
|
||||
@ -168,7 +183,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
|
||||
|
||||
read(1,*)
|
||||
read(1,*) maxSCF_GW,thresh_GW,answer1,n_diis_GW,answer2,eta_GW, &
|
||||
answer3,answer4,answer5,answer6,answer7
|
||||
answer3,answer4,answer5,answer6,answer7,answer8
|
||||
|
||||
if(answer1 == 'T') DIIS_GW = .true.
|
||||
if(answer2 == 'T') linGW = .true.
|
||||
@ -177,8 +192,30 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
|
||||
if(answer5 == 'T') TDA_W = .true.
|
||||
if(answer6 == 'T') G0W = .true.
|
||||
if(answer7 == 'T') GW0 = .true.
|
||||
if(answer8 == 'T') regGW = .true.
|
||||
if(.not.DIIS_GW) n_diis_GW = 1
|
||||
|
||||
! Read GF options
|
||||
|
||||
maxSCF_GF = 64
|
||||
thresh_GF = 1d-5
|
||||
DIIS_GF = .false.
|
||||
n_diis_GF = 5
|
||||
linGF = .false.
|
||||
eta_GF = 0d0
|
||||
regGF = .false.
|
||||
TDA_T = .false.
|
||||
|
||||
read(1,*)
|
||||
read(1,*) maxSCF_GT,thresh_GT,answer1,n_diis_GT,answer2,eta_GT, &
|
||||
answer3,answer4
|
||||
|
||||
if(answer1 == 'T') DIIS_GT = .true.
|
||||
if(answer2 == 'T') linGT = .true.
|
||||
if(answer3 == 'T') TDA_T = .true.
|
||||
if(answer4 == 'T') regGT = .true.
|
||||
if(.not.DIIS_GT) n_diis_GT = 1
|
||||
|
||||
! Options for adiabatic connection
|
||||
|
||||
doACFDT = .false.
|
||||
|
||||
Loading…
Reference in New Issue
Block a user