mirror of
https://github.com/pfloos/quack
synced 2024-12-22 20:35:36 +01:00
Sph
This commit is contained in:
parent
8ad895ad85
commit
31e3707ce6
18
GoSph
18
GoSph
@ -1,17 +1,17 @@
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#! /bin/bash
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#! /bin/bash
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if [ $# -ne 1 ]
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if [ $# -ne 2 ]
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then
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then
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echo "You need one argument [BasisSetSize] !!"
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echo "You need two arguments [Number of electrons] [BasisSetSize] !!"
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fi
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fi
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if [ $# = 1 ]
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if [ $# = 2 ]
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then
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then
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cp examples/molecule.Sph input/molecule
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cp examples/molecule.Sph_"$1" input/molecule
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cp examples/basis.Sph.Ylm"$1" input/basis
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cp examples/basis.Sph.Ylm"$2" input/basis
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cp int/Sph_ERI_"$1".dat int/ERI.dat
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cp int/Sph_ERI_"$2".dat int/ERI.dat
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cp int/Sph_Kin_"$1".dat int/Kin.dat
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cp int/Sph_Kin_"$2".dat int/Kin.dat
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cp int/Sph_Nuc_"$1".dat int/Nuc.dat
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cp int/Sph_Nuc_"$2".dat int/Nuc.dat
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cp int/Sph_Ov_"$1".dat int/Ov.dat
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cp int/Sph_Ov_"$2".dat int/Ov.dat
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./bin/QuAcK
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./bin/QuAcK
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fi
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fi
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@ -1,4 +0,0 @@
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# nAt nEla nElb nCore nRyd
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1 16 16 0 0
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# Znuc x y z
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X 0.0 0.0 0.0
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26
input/basis
26
input/basis
@ -1,19 +1,9 @@
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1 9
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1 3
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S 3 1.00
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38.3600000 0.0238090
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5.7700000 0.1548910
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1.2400000 0.4699870
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S 1 1.00
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S 1 1.00
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1.0000000 1.0000000
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0.2976000 1.0000000
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S 1 1.00
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P 1 1.00
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1.0000000 1.0000000
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1.2750000 1.0000000
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S 1 1.00
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1.0000000 1.0000000
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S 1 1.00
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1.0000000 1.0000000
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S 1 1.00
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1.0000000 1.0000000
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S 1 1.00
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1.0000000 1.0000000
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S 1 1.00
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1.0000000 1.0000000
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S 1 1.00
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1.0000000 1.0000000
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S 1 1.00
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1.0000000 1.0000000
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@ -1,4 +1,4 @@
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# nAt nEla nElb nCore nRyd
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# nAt nEla nElb nCore nRyd
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1 16 16 0 0
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1 1 1 0 0
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# Znuc x y z
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# Znuc x y z
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X 0.0 0.0 0.0
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He 0.0 0.0 0.0
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@ -9,6 +9,6 @@
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# GF: maxSCF thresh DIIS n_diis renormalization
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# GF: maxSCF thresh DIIS n_diis renormalization
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64 0.00001 T 5 3
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64 0.00001 T 5 3
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# GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 linearize
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# GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 linearize
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64 0.00001 T 5 F F F F F F F
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64 0.00001 T 5 F F T F F F F
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# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
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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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1000000 100000 10 0.3 10000 1234 T
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34
input/weight
34
input/weight
@ -1,29 +1,9 @@
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1 6
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1 3
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S 8 1.00
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S 3 1.00
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2940.0000000 0.0006800
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38.3600000 0.0238090
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441.2000000 0.0052360
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5.7700000 0.1548910
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100.5000000 0.0266060
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1.2400000 0.4699870
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28.4300000 0.0999930
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9.1690000 0.2697020
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3.1960000 0.4514690
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1.1590000 0.2950740
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0.1811000 0.0125870
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S 8 1.00
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2940.0000000 -0.0001230
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441.2000000 -0.0009660
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100.5000000 -0.0048310
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28.4300000 -0.0193140
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9.1690000 -0.0532800
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3.1960000 -0.1207230
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1.1590000 -0.1334350
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0.1811000 0.5307670
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S 1 1.00
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S 1 1.00
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0.0589000 1.0000000
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0.2976000 1.0000000
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P 3 1.00
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3.6190000 0.0291110
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0.7110000 0.1693650
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0.1951000 0.5134580
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P 1 1.00
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P 1 1.00
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0.0601800 1.0000000
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1.2750000 1.0000000
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D 1 1.00
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0.2380000 1.0000000
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@ -1,5 +1,5 @@
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subroutine G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold, &
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subroutine G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold, &
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nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,ERI_AO_basis,ERI_MO_basis,P,cHF,eHF,eG0W0)
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nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,ERI_AO_basis,ERI_MO_basis,PHF,cHF,eHF,eG0W0)
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! Perform G0W0 calculation
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! Perform G0W0 calculation
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@ -8,19 +8,34 @@ subroutine G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold, &
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! Input variables
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! Input variables
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logical,intent(in) :: COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold
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logical,intent(in) :: COHSEX
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logical,intent(in) :: SOSEX
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logical,intent(in) :: BSE
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logical,intent(in) :: TDA
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logical,intent(in) :: singlet_manifold
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logical,intent(in) :: triplet_manifold
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integer,intent(in) :: nBas,nC,nO,nV,nR,nS
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integer,intent(in) :: nBas,nC,nO,nV,nR,nS
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double precision,intent(in) :: ENuc,ERHF
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double precision,intent(in) :: ENuc,ERHF
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double precision,intent(in) :: cHF(nBas,nBas),eHF(nBas),Hc(nBas,nBas),P(nBas,nBas)
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double precision,intent(in) :: eHF(nBas)
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double precision,intent(in) :: ERI_AO_basis(nBas,nBas,nBas,nBas),ERI_MO_basis(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: cHF(nBas,nBas)
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double precision,intent(in) :: PHF(nBas,nBas)
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double precision,intent(in) :: Hc(nBas,nBas)
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double precision,intent(in) :: ERI_AO_basis(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_MO_basis(nBas,nBas,nBas,nBas)
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! Local variables
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! Local variables
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logical :: dRPA
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logical :: dRPA
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integer :: ispin
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integer :: ispin
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double precision :: EcRPA,EcGM
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double precision :: EcRPA
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double precision,allocatable :: H(:,:),SigmaC(:),Z(:)
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double precision :: EcGM
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double precision,allocatable :: Omega(:,:),XpY(:,:,:),rho(:,:,:,:),rhox(:,:,:,:)
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double precision,allocatable :: H(:,:)
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double precision,allocatable :: SigC(:)
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double precision,allocatable :: Z(:)
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double precision,allocatable :: Omega(:,:)
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double precision,allocatable :: XpY(:,:,:)
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double precision,allocatable :: rho(:,:,:,:)
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double precision,allocatable :: rhox(:,:,:,:)
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! Output variables
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! Output variables
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@ -49,13 +64,12 @@ subroutine G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold, &
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! Memory allocation
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! Memory allocation
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allocate(H(nBas,nBas),SigmaC(nBas),Z(nBas), &
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allocate(H(nBas,nBas),SigC(nBas),Z(nBas),Omega(nS,nspin),XpY(nS,nS,nspin), &
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Omega(nS,nspin),XpY(nS,nS,nspin), &
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rho(nBas,nBas,nS,nspin),rhox(nBas,nBas,nS,nspin))
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rho(nBas,nBas,nS,nspin),rhox(nBas,nBas,nS,nspin))
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! Compute Hartree Hamiltonian in the MO basis
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! Compute Hartree Hamiltonian in the MO basis
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call Hartree_matrix_MO_basis(nBas,cHF,P,Hc,ERI_AO_basis,H)
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call Hartree_matrix_MO_basis(nBas,cHF,PHF,Hc,ERI_AO_basis,H)
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! Compute linear response
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! Compute linear response
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@ -69,7 +83,7 @@ subroutine G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold, &
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if(SOSEX) call excitation_density_SOSEX(nBas,nC,nO,nR,nS,ERI_MO_basis,XpY(:,:,ispin),rhox(:,:,:,ispin))
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if(SOSEX) call excitation_density_SOSEX(nBas,nC,nO,nR,nS,ERI_MO_basis,XpY(:,:,ispin),rhox(:,:,:,ispin))
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call self_energy_correlation_diag(COHSEX,SOSEX,nBas,nC,nO,nV,nR,nS,eHF, &
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call self_energy_correlation_diag(COHSEX,SOSEX,nBas,nC,nO,nV,nR,nS,eHF, &
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Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),EcGM,SigmaC)
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Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),EcGM,SigC)
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! COHSEX static approximation
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! COHSEX static approximation
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@ -85,12 +99,12 @@ subroutine G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold, &
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! Solve the quasi-particle equation
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! Solve the quasi-particle equation
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eG0W0(:) = eHF(:) + Z(:)*SigmaC(:)
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eG0W0(:) = eHF(:) + Z(:)*SigC(:)
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! Dump results
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! Dump results
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call print_excitation('RPA ',ispin,nS,Omega(:,ispin))
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call print_excitation('RPA ',ispin,nS,Omega(:,ispin))
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call print_G0W0(nBas,nO,eHF,ENuc,ERHF,SigmaC,Z,eG0W0,EcRPA,EcGM)
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call print_G0W0(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eG0W0,EcRPA,EcGM)
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! Plot stuff
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! Plot stuff
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@ -118,7 +132,7 @@ subroutine G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold, &
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ispin = 2
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ispin = 2
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call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,eHF,ERI_MO_basis, &
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call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,eHF,ERI_MO_basis, &
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rho(:,:,:,ispin),EcRPA,Omega(:,ispin),XpY(:,:,ispin))
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rho(:,:,:,ispin),EcRPA,Omega(:,ispin),XpY(:,:,ispin))
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call excitation_density(nBas,nC,nO,nR,nS,cHF,ERI_MO_basis,XpY(:,:,ispin),rho(:,:,:,ispin))
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call excitation_density(nBas,nC,nO,nR,nS,ERI_MO_basis,XpY(:,:,ispin),rho(:,:,:,ispin))
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call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,eG0W0,ERI_MO_basis, &
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call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,eG0W0,ERI_MO_basis, &
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rho(:,:,:,1),EcRPA,Omega(:,ispin),XpY(:,:,ispin))
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rho(:,:,:,1),EcRPA,Omega(:,ispin),XpY(:,:,ispin))
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@ -405,7 +405,7 @@ program QuAcK
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call cpu_time(start_G0W0)
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call cpu_time(start_G0W0)
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call G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold, &
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call G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold, &
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nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,ERI_AO_basis,ERI_MO_basis,PHF,cHF,eHF,eG0W0)
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nBas,nC(1),nO(1),nV(1),nR(1),nS(1),ENuc,ERHF,Hc,ERI_AO_basis,ERI_MO_basis,PHF,cHF,eHF,eG0W0)
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call cpu_time(end_G0W0)
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call cpu_time(end_G0W0)
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t_G0W0 = end_G0W0 - start_G0W0
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t_G0W0 = end_G0W0 - start_G0W0
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@ -440,7 +440,7 @@ program QuAcK
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call cpu_time(start_qsGW)
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call cpu_time(start_qsGW)
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call qsGW(maxSCF_GW,thresh_GW,n_diis_GW, &
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call qsGW(maxSCF_GW,thresh_GW,n_diis_GW, &
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COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_manifold,triplet_manifold, &
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COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_manifold,triplet_manifold, &
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nBas,nC,nO,nV,nR,nS,ENuc,S,X,T,V,Hc,ERI_AO_basis,PHF,cHF,eHF)
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nBas,nC(1),nO(1),nV(1),nR(1),nS(1),ENuc,S,X,T,V,Hc,ERI_AO_basis,PHF,cHF,eHF)
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call cpu_time(end_qsGW)
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call cpu_time(end_qsGW)
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t_qsGW = end_qsGW - start_qsGW
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t_qsGW = end_qsGW - start_qsGW
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@ -8,24 +8,52 @@ subroutine evGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
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! Input variables
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! Input variables
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integer,intent(in) :: maxSCF,max_diis
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integer,intent(in) :: maxSCF
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double precision,intent(in) :: thresh,ENuc,ERHF
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integer,intent(in) :: max_diis
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logical,intent(in) :: COHSEX,SOSEX,BSE,TDA,G0W,GW0
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double precision,intent(in) :: thresh
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logical,intent(in) :: singlet_manifold,triplet_manifold,linearize
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: ERHF
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logical,intent(in) :: COHSEX
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logical,intent(in) :: SOSEX
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logical,intent(in) :: BSE
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logical,intent(in) :: TDA
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logical,intent(in) :: G0W
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logical,intent(in) :: GW0
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logical,intent(in) :: singlet_manifold
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logical,intent(in) :: triplet_manifold
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logical,intent(in) :: linearize
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integer,intent(in) :: nBas,nC,nO,nV,nR,nS
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integer,intent(in) :: nBas,nC,nO,nV,nR,nS
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double precision,intent(in) :: cHF(nBas,nBas),eHF(nBas),eG0W0(nBas),Hc(nBas,nBas),PHF(nBas,nBas)
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double precision,intent(in) :: eHF(nBas)
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double precision,intent(in) :: ERI_AO_basis(nBas,nBas,nBas,nBas),ERI_MO_basis(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: cHF(nBas,nBas)
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double precision,intent(in) :: PHF(nBas,nBas)
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double precision,intent(in) :: eG0W0(nBas)
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double precision,intent(in) :: Hc(nBas,nBas)
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double precision,intent(in) :: ERI_AO_basis(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_MO_basis(nBas,nBas,nBas,nBas)
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! Local variables
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! Local variables
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logical :: dRPA,linear_mixing
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logical :: dRPA
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integer :: ispin,nSCF,n_diis
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logical :: linear_mixing
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integer :: ispin
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integer :: nSCF
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integer :: n_diis
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double precision :: rcond
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double precision :: rcond
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double precision :: Conv,EcRPA,EcGM,lambda
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double precision :: Conv
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double precision,allocatable :: error_diis(:,:),e_diis(:,:)
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double precision :: EcRPA
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double precision,allocatable :: eGW(:),eOld(:),Z(:)
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double precision :: EcGM
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double precision,allocatable :: H(:,:),SigmaC(:)
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double precision :: lambda
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double precision,allocatable :: Omega(:,:),XpY(:,:,:),rho(:,:,:,:),rhox(:,:,:,:)
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double precision,allocatable :: error_diis(:,:)
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double precision,allocatable :: e_diis(:,:)
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double precision,allocatable :: eGW(:)
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double precision,allocatable :: eOld(:)
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double precision,allocatable :: Z(:)
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double precision,allocatable :: H(:,:)
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double precision,allocatable :: SigC(:)
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double precision,allocatable :: Omega(:,:)
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double precision,allocatable :: XpY(:,:,:)
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double precision,allocatable :: rho(:,:,:,:)
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double precision,allocatable :: rhox(:,:,:,:)
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! Hello world
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! Hello world
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@ -51,10 +79,8 @@ subroutine evGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
|
|||||||
|
|
||||||
! Memory allocation
|
! Memory allocation
|
||||||
|
|
||||||
allocate(eGW(nBas),eOld(nBas),Z(nBas), &
|
allocate(eGW(nBas),eOld(nBas),Z(nBas),H(nBas,nBas),SigC(nBas),Omega(nS,nspin), &
|
||||||
H(nBas,nBas),SigmaC(nBas), &
|
XpY(nS,nS,nspin),rho(nBas,nBas,nS,nspin),rhox(nBas,nBas,nS,nspin), &
|
||||||
Omega(nS,nspin),XpY(nS,nS,nspin), &
|
|
||||||
rho(nBas,nBas,nS,nspin),rhox(nBas,nBas,nS,nspin), &
|
|
||||||
error_diis(nBas,max_diis),e_diis(nBas,max_diis))
|
error_diis(nBas,max_diis),e_diis(nBas,max_diis))
|
||||||
|
|
||||||
! Initialization
|
! Initialization
|
||||||
@ -90,22 +116,22 @@ subroutine evGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
|
|||||||
|
|
||||||
! Compute correlation part of the self-energy
|
! Compute correlation part of the self-energy
|
||||||
|
|
||||||
call excitation_density(nBas,nC,nO,nR,nS,cHF,ERI_MO_basis,XpY(:,:,ispin),rho(:,:,:,ispin))
|
call excitation_density(nBas,nC,nO,nR,nS,ERI_MO_basis,XpY(:,:,ispin),rho(:,:,:,ispin))
|
||||||
|
|
||||||
if(SOSEX) call excitation_density_SOSEX(nBas,nC,nO,nR,nS,cHF,ERI_MO_basis,XpY(:,:,ispin),rhox(:,:,:,ispin))
|
if(SOSEX) call excitation_density_SOSEX(nBas,nC,nO,nR,nS,ERI_MO_basis,XpY(:,:,ispin),rhox(:,:,:,ispin))
|
||||||
|
|
||||||
! Correlation self-energy
|
! Correlation self-energy
|
||||||
|
|
||||||
if(G0W) then
|
if(G0W) then
|
||||||
|
|
||||||
call self_energy_correlation_diag(COHSEX,SOSEX,nBas,nC,nO,nV,nR,nS,eHF, &
|
call self_energy_correlation_diag(COHSEX,SOSEX,nBas,nC,nO,nV,nR,nS,eHF, &
|
||||||
Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),EcGM,SigmaC)
|
Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),EcGM,SigC)
|
||||||
call renormalization_factor(SOSEX,nBas,nC,nO,nV,nR,nS,eHF,Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),Z)
|
call renormalization_factor(SOSEX,nBas,nC,nO,nV,nR,nS,eHF,Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),Z)
|
||||||
|
|
||||||
else
|
else
|
||||||
|
|
||||||
call self_energy_correlation_diag(COHSEX,SOSEX,nBas,nC,nO,nV,nR,nS,eGW, &
|
call self_energy_correlation_diag(COHSEX,SOSEX,nBas,nC,nO,nV,nR,nS,eGW, &
|
||||||
Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),EcGM,SigmaC)
|
Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),EcGM,SigC)
|
||||||
call renormalization_factor(SOSEX,nBas,nC,nO,nV,nR,nS,eGW,Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),Z)
|
call renormalization_factor(SOSEX,nBas,nC,nO,nV,nR,nS,eGW,Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),Z)
|
||||||
|
|
||||||
endif
|
endif
|
||||||
@ -114,11 +140,11 @@ subroutine evGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
|
|||||||
|
|
||||||
if(linearize) then
|
if(linearize) then
|
||||||
|
|
||||||
eGW(:) = eHF(:) + Z(:)*SigmaC(:)
|
eGW(:) = eHF(:) + Z(:)*SigC(:)
|
||||||
|
|
||||||
else
|
else
|
||||||
|
|
||||||
eGW(:) = eHF(:) + SigmaC(:)
|
eGW(:) = eHF(:) + SigC(:)
|
||||||
|
|
||||||
endif
|
endif
|
||||||
|
|
||||||
@ -129,7 +155,7 @@ subroutine evGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
|
|||||||
! Print results
|
! Print results
|
||||||
|
|
||||||
call print_excitation('RPA ',ispin,nS,Omega(:,ispin))
|
call print_excitation('RPA ',ispin,nS,Omega(:,ispin))
|
||||||
call print_evGW(nBas,nO,nSCF,Conv,eHF,ENuc,ERHF,SigmaC,Z,eGW,EcRPA)
|
call print_evGW(nBas,nO,nSCF,Conv,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA)
|
||||||
|
|
||||||
! Linear mixing or DIIS extrapolation
|
! Linear mixing or DIIS extrapolation
|
||||||
|
|
||||||
@ -199,7 +225,7 @@ subroutine evGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
|
|||||||
ispin = 2
|
ispin = 2
|
||||||
call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,eGW,ERI_MO_basis, &
|
call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,eGW,ERI_MO_basis, &
|
||||||
rho(:,:,:,ispin),EcRPA,Omega(:,ispin),XpY(:,:,ispin))
|
rho(:,:,:,ispin),EcRPA,Omega(:,ispin),XpY(:,:,ispin))
|
||||||
call excitation_density(nBas,nC,nO,nR,nS,cHF,ERI_MO_basis,XpY(:,:,ispin),rho(:,:,:,ispin))
|
call excitation_density(nBas,nC,nO,nR,nS,ERI_MO_basis,XpY(:,:,ispin),rho(:,:,:,ispin))
|
||||||
|
|
||||||
call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,eGW,ERI_MO_basis, &
|
call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,eGW,ERI_MO_basis, &
|
||||||
rho(:,:,:,ispin),EcRPA,Omega(:,ispin),XpY(:,:,ispin))
|
rho(:,:,:,ispin),EcRPA,Omega(:,ispin),XpY(:,:,ispin))
|
||||||
|
|||||||
@ -1,4 +1,4 @@
|
|||||||
subroutine excitation_density(nBas,nC,nO,nR,nS,c,ERI,XpY,rho)
|
subroutine excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,rho)
|
||||||
|
|
||||||
! Compute excitation densities
|
! Compute excitation densities
|
||||||
|
|
||||||
@ -7,7 +7,6 @@ subroutine excitation_density(nBas,nC,nO,nR,nS,c,ERI,XpY,rho)
|
|||||||
! Input variables
|
! Input variables
|
||||||
|
|
||||||
integer,intent(in) :: nBas,nC,nO,nR,nS
|
integer,intent(in) :: nBas,nC,nO,nR,nS
|
||||||
double precision,intent(in) :: c(nBas,nBas)
|
|
||||||
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
|
||||||
double precision,intent(in) :: XpY(nS,nS)
|
double precision,intent(in) :: XpY(nS,nS)
|
||||||
|
|
||||||
|
|||||||
@ -8,28 +8,61 @@ subroutine qsGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
|
|||||||
|
|
||||||
! Input variables
|
! Input variables
|
||||||
|
|
||||||
integer,intent(in) :: maxSCF,max_diis
|
integer,intent(in) :: maxSCF
|
||||||
|
integer,intent(in) :: max_diis
|
||||||
double precision,intent(in) :: thresh
|
double precision,intent(in) :: thresh
|
||||||
logical,intent(in) :: COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_manifold,triplet_manifold
|
logical,intent(in) :: COHSEX
|
||||||
|
logical,intent(in) :: SOSEX
|
||||||
|
logical,intent(in) :: BSE
|
||||||
|
logical,intent(in) :: TDA
|
||||||
|
logical,intent(in) :: G0W
|
||||||
|
logical,intent(in) :: GW0
|
||||||
|
logical,intent(in) :: singlet_manifold
|
||||||
|
logical,intent(in) :: triplet_manifold
|
||||||
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
|
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
|
||||||
double precision,intent(in) :: ENuc
|
double precision,intent(in) :: ENuc
|
||||||
double precision,intent(in) :: PHF(nBas,nBas),cHF(nBas,nBas),eHF(nBas)
|
double precision,intent(in) :: eHF(nBas)
|
||||||
double precision,intent(in) :: S(nBas,nBas),T(nBas,nBAs),V(nBas,nBas),Hc(nBas,nBas),X(nBas,nBas)
|
double precision,intent(in) :: cHF(nBas,nBas)
|
||||||
|
double precision,intent(in) :: PHF(nBas,nBas)
|
||||||
|
double precision,intent(in) :: S(nBas,nBas)
|
||||||
|
double precision,intent(in) :: T(nBas,nBAs)
|
||||||
|
double precision,intent(in) :: V(nBas,nBas)
|
||||||
|
double precision,intent(in) :: Hc(nBas,nBas)
|
||||||
|
double precision,intent(in) :: X(nBas,nBas)
|
||||||
double precision,intent(in) :: ERI_AO_basis(nBas,nBas,nBas,nBas)
|
double precision,intent(in) :: ERI_AO_basis(nBas,nBas,nBas,nBas)
|
||||||
|
|
||||||
! Local variables
|
! Local variables
|
||||||
|
|
||||||
logical :: dRPA
|
logical :: dRPA
|
||||||
integer :: nSCF,nBasSq,ispin,n_diis
|
integer :: nSCF
|
||||||
double precision :: EcRPA,EcGM,Conv
|
integer :: nBasSq
|
||||||
|
integer :: ispin
|
||||||
|
integer :: n_diis
|
||||||
|
double precision :: EcRPA
|
||||||
|
double precision :: EcGM
|
||||||
|
double precision :: Conv
|
||||||
double precision :: rcond
|
double precision :: rcond
|
||||||
double precision,external :: trace_matrix
|
double precision,external :: trace_matrix
|
||||||
double precision,allocatable :: error_diis(:,:),F_diis(:,:)
|
double precision,allocatable :: error_diis(:,:)
|
||||||
double precision,allocatable :: Omega(:,:),XpY(:,:,:),rho(:,:,:,:),rhox(:,:,:,:)
|
double precision,allocatable :: F_diis(:,:)
|
||||||
double precision,allocatable :: c(:,:),cp(:,:),e(:),P(:,:)
|
double precision,allocatable :: Omega(:,:)
|
||||||
double precision,allocatable :: F(:,:),Fp(:,:),J(:,:),K(:,:)
|
double precision,allocatable :: XpY(:,:,:)
|
||||||
double precision,allocatable :: SigC(:,:),SigCp(:,:),SigCm(:,:),Z(:)
|
double precision,allocatable :: rho(:,:,:,:)
|
||||||
double precision,allocatable :: error(:,:),ERI_MO_basis(:,:,:,:)
|
double precision,allocatable :: rhox(:,:,:,:)
|
||||||
|
double precision,allocatable :: c(:,:)
|
||||||
|
double precision,allocatable :: cp(:,:)
|
||||||
|
double precision,allocatable :: e(:)
|
||||||
|
double precision,allocatable :: P(:,:)
|
||||||
|
double precision,allocatable :: F(:,:)
|
||||||
|
double precision,allocatable :: Fp(:,:)
|
||||||
|
double precision,allocatable :: J(:,:)
|
||||||
|
double precision,allocatable :: K(:,:)
|
||||||
|
double precision,allocatable :: SigC(:,:)
|
||||||
|
double precision,allocatable :: SigCp(:,:)
|
||||||
|
double precision,allocatable :: SigCm(:,:)
|
||||||
|
double precision,allocatable :: Z(:)
|
||||||
|
double precision,allocatable :: ERI_MO_basis(:,:,:,:)
|
||||||
|
double precision,allocatable :: error(:,:)
|
||||||
|
|
||||||
! Hello world
|
! Hello world
|
||||||
|
|
||||||
@ -101,8 +134,8 @@ subroutine qsGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
|
|||||||
|
|
||||||
! Compute correlation part of the self-energy
|
! Compute correlation part of the self-energy
|
||||||
|
|
||||||
call excitation_density(nBas,nC,nO,nR,nS,c,ERI_MO_basis,XpY(:,:,ispin),rho(:,:,:,ispin))
|
call excitation_density(nBas,nC,nO,nR,nS,ERI_MO_basis,XpY(:,:,ispin),rho(:,:,:,ispin))
|
||||||
if(SOSEX) call excitation_density_SOSEX(nBas,nC,nO,nR,nS,c,ERI_MO_basis,XpY(:,:,ispin),rhox(:,:,:,ispin))
|
if(SOSEX) call excitation_density_SOSEX(nBas,nC,nO,nR,nS,ERI_MO_basis,XpY(:,:,ispin),rhox(:,:,:,ispin))
|
||||||
|
|
||||||
if(G0W) then
|
if(G0W) then
|
||||||
|
|
||||||
@ -214,7 +247,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
|
|||||||
ispin = 2
|
ispin = 2
|
||||||
call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,e,ERI_MO_basis, &
|
call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,e,ERI_MO_basis, &
|
||||||
rho(:,:,:,ispin),EcRPA,Omega(:,ispin),XpY(:,:,ispin))
|
rho(:,:,:,ispin),EcRPA,Omega(:,ispin),XpY(:,:,ispin))
|
||||||
call excitation_density(nBas,nC,nO,nR,nS,c,ERI_MO_basis,XpY(:,:,ispin),rho(:,:,:,ispin))
|
call excitation_density(nBas,nC,nO,nR,nS,ERI_MO_basis,XpY(:,:,ispin),rho(:,:,:,ispin))
|
||||||
|
|
||||||
call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI_MO_basis, &
|
call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,e,ERI_MO_basis, &
|
||||||
rho(:,:,:,ispin),EcRPA,Omega(:,ispin),XpY(:,:,ispin))
|
rho(:,:,:,ispin),EcRPA,Omega(:,ispin),XpY(:,:,ispin))
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user