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Sph

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This commit is contained in:
Pierre-Francois Loos 2019-04-02 22:58:24 +02:00
parent 8ad895ad85
commit 31e3707ce6
11 changed files with 157 additions and 119 deletions
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18
GoSph
View File

@ -1,17 +1,17 @@
#! /bin/bash
if [ $# -ne 1 ]
if [ $# -ne 2 ]
then
echo "You need one argument [BasisSetSize] !!"
echo "You need two arguments [Number of electrons] [BasisSetSize] !!"
fi
if [ $# = 1 ]
if [ $# = 2 ]
then
cp examples/molecule.Sph input/molecule
cp examples/basis.Sph.Ylm"$1" input/basis
cp int/Sph_ERI_"$1".dat int/ERI.dat
cp int/Sph_Kin_"$1".dat int/Kin.dat
cp int/Sph_Nuc_"$1".dat int/Nuc.dat
cp int/Sph_Ov_"$1".dat int/Ov.dat
cp examples/molecule.Sph_"$1" input/molecule
cp examples/basis.Sph.Ylm"$2" input/basis
cp int/Sph_ERI_"$2".dat int/ERI.dat
cp int/Sph_Kin_"$2".dat int/Kin.dat
cp int/Sph_Nuc_"$2".dat int/Nuc.dat
cp int/Sph_Ov_"$2".dat int/Ov.dat
./bin/QuAcK
fi

4
examples/molecule.sph
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@ -1,4 +0,0 @@
# nAt nEla nElb nCore nRyd
1 16 16 0 0
# Znuc x y z
X 0.0 0.0 0.0

26
input/basis
View File

@ -1,19 +1,9 @@
1 9
1 3
S 3 1.00
38.3600000 0.0238090
5.7700000 0.1548910
1.2400000 0.4699870
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
S 1 1.00
1.0000000 1.0000000
0.2976000 1.0000000
P 1 1.00
1.2750000 1.0000000

4
input/molecule
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@ -1,4 +1,4 @@
# nAt nEla nElb nCore nRyd
1 16 16 0 0
1 1 1 0 0
# Znuc x y z
X 0.0 0.0 0.0
He 0.0 0.0 0.0

2
input/options
View File

@ -9,6 +9,6 @@
# GF: maxSCF thresh DIIS n_diis renormalization
64 0.00001 T 5 3
# GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 linearize
64 0.00001 T 5 F F F F F F F
64 0.00001 T 5 F F T F F F F
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
1000000 100000 10 0.3 10000 1234 T

34
input/weight
View File

@ -1,29 +1,9 @@
1 6
S 8 1.00
2940.0000000 0.0006800
441.2000000 0.0052360
100.5000000 0.0266060
28.4300000 0.0999930
9.1690000 0.2697020
3.1960000 0.4514690
1.1590000 0.2950740
0.1811000 0.0125870
S 8 1.00
2940.0000000 -0.0001230
441.2000000 -0.0009660
100.5000000 -0.0048310
28.4300000 -0.0193140
9.1690000 -0.0532800
3.1960000 -0.1207230
1.1590000 -0.1334350
0.1811000 0.5307670
1 3
S 3 1.00
38.3600000 0.0238090
5.7700000 0.1548910
1.2400000 0.4699870
S 1 1.00
0.0589000 1.0000000
P 3 1.00
3.6190000 0.0291110
0.7110000 0.1693650
0.1951000 0.5134580
0.2976000 1.0000000
P 1 1.00
0.0601800 1.0000000
D 1 1.00
0.2380000 1.0000000
1.2750000 1.0000000

42
src/QuAcK/G0W0.f90
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@ -1,5 +1,5 @@
subroutine G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,ERI_AO_basis,ERI_MO_basis,P,cHF,eHF,eG0W0)
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,ERI_AO_basis,ERI_MO_basis,PHF,cHF,eHF,eG0W0)
! Perform G0W0 calculation
@ -8,19 +8,34 @@ subroutine G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold, &
! Input variables
logical,intent(in) :: COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold
logical,intent(in) :: COHSEX
logical,intent(in) :: SOSEX
logical,intent(in) :: BSE
logical,intent(in) :: TDA
logical,intent(in) :: singlet_manifold
logical,intent(in) :: triplet_manifold
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
double precision,intent(in) :: ENuc,ERHF
double precision,intent(in) :: cHF(nBas,nBas),eHF(nBas),Hc(nBas,nBas),P(nBas,nBas)
double precision,intent(in) :: ERI_AO_basis(nBas,nBas,nBas,nBas),ERI_MO_basis(nBas,nBas,nBas,nBas)
double precision,intent(in) :: eHF(nBas)
double precision,intent(in) :: cHF(nBas,nBas)
double precision,intent(in) :: PHF(nBas,nBas)
double precision,intent(in) :: Hc(nBas,nBas)
double precision,intent(in) :: ERI_AO_basis(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ERI_MO_basis(nBas,nBas,nBas,nBas)
! Local variables
logical :: dRPA
integer :: ispin
double precision :: EcRPA,EcGM
double precision,allocatable :: H(:,:),SigmaC(:),Z(:)
double precision,allocatable :: Omega(:,:),XpY(:,:,:),rho(:,:,:,:),rhox(:,:,:,:)
double precision :: EcRPA
double precision :: EcGM
double precision,allocatable :: H(:,:)
double precision,allocatable :: SigC(:)
double precision,allocatable :: Z(:)
double precision,allocatable :: Omega(:,:)
double precision,allocatable :: XpY(:,:,:)
double precision,allocatable :: rho(:,:,:,:)
double precision,allocatable :: rhox(:,:,:,:)
! Output variables
@ -49,13 +64,12 @@ subroutine G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold, &
! Memory allocation
allocate(H(nBas,nBas),SigmaC(nBas),Z(nBas), &
Omega(nS,nspin),XpY(nS,nS,nspin), &
allocate(H(nBas,nBas),SigC(nBas),Z(nBas),Omega(nS,nspin),XpY(nS,nS,nspin), &
rho(nBas,nBas,nS,nspin),rhox(nBas,nBas,nS,nspin))
! Compute Hartree Hamiltonian in the MO basis
call Hartree_matrix_MO_basis(nBas,cHF,P,Hc,ERI_AO_basis,H)
call Hartree_matrix_MO_basis(nBas,cHF,PHF,Hc,ERI_AO_basis,H)
! Compute linear response
@ -69,7 +83,7 @@ subroutine G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold, &
if(SOSEX) call excitation_density_SOSEX(nBas,nC,nO,nR,nS,ERI_MO_basis,XpY(:,:,ispin),rhox(:,:,:,ispin))
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)
! COHSEX static approximation
@ -85,12 +99,12 @@ subroutine G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold, &
! Solve the quasi-particle equation
eG0W0(:) = eHF(:) + Z(:)*SigmaC(:)
eG0W0(:) = eHF(:) + Z(:)*SigC(:)
! Dump results
call print_excitation('RPA ',ispin,nS,Omega(:,ispin))
call print_G0W0(nBas,nO,eHF,ENuc,ERHF,SigmaC,Z,eG0W0,EcRPA,EcGM)
call print_G0W0(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eG0W0,EcRPA,EcGM)
! Plot stuff
@ -118,7 +132,7 @@ subroutine G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold, &
ispin = 2
call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,eHF,ERI_MO_basis, &
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,eG0W0,ERI_MO_basis, &
rho(:,:,:,1),EcRPA,Omega(:,ispin),XpY(:,:,ispin))

4
src/QuAcK/QuAcK.f90
View File

@ -405,7 +405,7 @@ program QuAcK
call cpu_time(start_G0W0)
call G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,ERI_AO_basis,ERI_MO_basis,PHF,cHF,eHF,eG0W0)
nBas,nC(1),nO(1),nV(1),nR(1),nS(1),ENuc,ERHF,Hc,ERI_AO_basis,ERI_MO_basis,PHF,cHF,eHF,eG0W0)
call cpu_time(end_G0W0)
t_G0W0 = end_G0W0 - start_G0W0
@ -440,7 +440,7 @@ program QuAcK
call cpu_time(start_qsGW)
call qsGW(maxSCF_GW,thresh_GW,n_diis_GW, &
COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_manifold,triplet_manifold, &
nBas,nC,nO,nV,nR,nS,ENuc,S,X,T,V,Hc,ERI_AO_basis,PHF,cHF,eHF)
nBas,nC(1),nO(1),nV(1),nR(1),nS(1),ENuc,S,X,T,V,Hc,ERI_AO_basis,PHF,cHF,eHF)
call cpu_time(end_qsGW)
t_qsGW = end_qsGW - start_qsGW

76
src/QuAcK/evGW.f90
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@ -8,24 +8,52 @@ subroutine evGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
! Input variables
integer,intent(in) :: maxSCF,max_diis
double precision,intent(in) :: thresh,ENuc,ERHF
logical,intent(in) :: COHSEX,SOSEX,BSE,TDA,G0W,GW0
logical,intent(in) :: singlet_manifold,triplet_manifold,linearize
integer,intent(in) :: maxSCF
integer,intent(in) :: max_diis
double precision,intent(in) :: thresh
double precision,intent(in) :: ENuc
double precision,intent(in) :: ERHF
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
logical,intent(in) :: linearize
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
double precision,intent(in) :: cHF(nBas,nBas),eHF(nBas),eG0W0(nBas),Hc(nBas,nBas),PHF(nBas,nBas)
double precision,intent(in) :: ERI_AO_basis(nBas,nBas,nBas,nBas),ERI_MO_basis(nBas,nBas,nBas,nBas)
double precision,intent(in) :: eHF(nBas)
double precision,intent(in) :: cHF(nBas,nBas)
double precision,intent(in) :: PHF(nBas,nBas)
double precision,intent(in) :: eG0W0(nBas)
double precision,intent(in) :: Hc(nBas,nBas)
double precision,intent(in) :: ERI_AO_basis(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ERI_MO_basis(nBas,nBas,nBas,nBas)
! Local variables
logical :: dRPA,linear_mixing
integer :: ispin,nSCF,n_diis
logical :: dRPA
logical :: linear_mixing
integer :: ispin
integer :: nSCF
integer :: n_diis
double precision :: rcond
double precision :: Conv,EcRPA,EcGM,lambda
double precision,allocatable :: error_diis(:,:),e_diis(:,:)
double precision,allocatable :: eGW(:),eOld(:),Z(:)
double precision,allocatable :: H(:,:),SigmaC(:)
double precision,allocatable :: Omega(:,:),XpY(:,:,:),rho(:,:,:,:),rhox(:,:,:,:)
double precision :: Conv
double precision :: EcRPA
double precision :: EcGM
double precision :: lambda
double precision,allocatable :: error_diis(:,:)
double precision,allocatable :: e_diis(:,:)
double precision,allocatable :: eGW(:)
double precision,allocatable :: eOld(:)
double precision,allocatable :: Z(:)
double precision,allocatable :: H(:,:)
double precision,allocatable :: SigC(:)
double precision,allocatable :: Omega(:,:)
double precision,allocatable :: XpY(:,:,:)
double precision,allocatable :: rho(:,:,:,:)
double precision,allocatable :: rhox(:,:,:,:)
! Hello world
@ -51,10 +79,8 @@ subroutine evGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
! Memory allocation
allocate(eGW(nBas),eOld(nBas),Z(nBas), &
H(nBas,nBas),SigmaC(nBas), &
Omega(nS,nspin),XpY(nS,nS,nspin), &
rho(nBas,nBas,nS,nspin),rhox(nBas,nBas,nS,nspin), &
allocate(eGW(nBas),eOld(nBas),Z(nBas),H(nBas,nBas),SigC(nBas),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))
! 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
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
if(G0W) then
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)
else
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)
endif
@ -114,11 +140,11 @@ subroutine evGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
if(linearize) then
eGW(:) = eHF(:) + Z(:)*SigmaC(:)
eGW(:) = eHF(:) + Z(:)*SigC(:)
else
eGW(:) = eHF(:) + SigmaC(:)
eGW(:) = eHF(:) + SigC(:)
endif
@ -129,7 +155,7 @@ subroutine evGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
! Print results
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
@ -199,7 +225,7 @@ subroutine evGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
ispin = 2
call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,eGW,ERI_MO_basis, &
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, &
rho(:,:,:,ispin),EcRPA,Omega(:,ispin),XpY(:,:,ispin))

3
src/QuAcK/excitation_density.f90
View File

@ -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
@ -7,7 +7,6 @@ subroutine excitation_density(nBas,nC,nO,nR,nS,c,ERI,XpY,rho)
! Input variables
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) :: XpY(nS,nS)

63
src/QuAcK/qsGW.f90
View File

@ -8,28 +8,61 @@ subroutine qsGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
! Input variables
integer,intent(in) :: maxSCF,max_diis
integer,intent(in) :: maxSCF
integer,intent(in) :: max_diis
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
double precision,intent(in) :: ENuc
double precision,intent(in) :: PHF(nBas,nBas),cHF(nBas,nBas),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) :: eHF(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)
! Local variables
logical :: dRPA
integer :: nSCF,nBasSq,ispin,n_diis
double precision :: EcRPA,EcGM,Conv
integer :: nSCF
integer :: nBasSq
integer :: ispin
integer :: n_diis
double precision :: EcRPA
double precision :: EcGM
double precision :: Conv
double precision :: rcond
double precision,external :: trace_matrix
double precision,allocatable :: error_diis(:,:),F_diis(:,:)
double precision,allocatable :: Omega(:,:),XpY(:,:,:),rho(:,:,:,:),rhox(:,:,:,:)
double precision,allocatable :: c(:,:),cp(:,:),e(:),P(:,:)
double precision,allocatable :: F(:,:),Fp(:,:),J(:,:),K(:,:)
double precision,allocatable :: SigC(:,:),SigCp(:,:),SigCm(:,:),Z(:)
double precision,allocatable :: error(:,:),ERI_MO_basis(:,:,:,:)
double precision,allocatable :: error_diis(:,:)
double precision,allocatable :: F_diis(:,:)
double precision,allocatable :: Omega(:,:)
double precision,allocatable :: XpY(:,:,:)
double precision,allocatable :: rho(:,:,:,:)
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
@ -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
call excitation_density(nBas,nC,nO,nR,nS,c,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))
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,ERI_MO_basis,XpY(:,:,ispin),rhox(:,:,:,ispin))
if(G0W) then
@ -214,7 +247,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,COHSEX,SOSEX,BSE,TDA,G0W,GW0,singlet_mani
ispin = 2
call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,e,ERI_MO_basis, &
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, &
rho(:,:,:,ispin),EcRPA,Omega(:,ispin),XpY(:,:,ispin))