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fix bug in evGT

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This commit is contained in:
Pierre-Francois Loos 2021-09-27 15:57:26 +02:00
parent ab45790280
commit 35f1ba916b
7 changed files with 10 additions and 7 deletions
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4
input/options
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@ -5,11 +5,11 @@
# CC: maxSCF thresh DIIS n_diis # CC: maxSCF thresh DIIS n_diis
64 0.00001 T 5 64 0.00001 T 5
# spin: TDA singlet triplet spin_conserved spin_flip # spin: TDA singlet triplet spin_conserved spin_flip
F T T T T T T T T T
# GF: maxSCF thresh DIIS n_diis lin eta renorm # GF: maxSCF thresh DIIS n_diis lin eta renorm
256 0.00001 T 5 T 0.0 3 256 0.00001 T 5 T 0.0 3
# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 # GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0
256 0.00001 T 5 T 0.0 F F F F F 256 0.00001 T 5 T 0.0 F F T F F
# ACFDT: AC Kx XBS # ACFDT: AC Kx XBS
T F T T F T
# BSE: BSE dBSE dTDA evDyn # BSE: BSE dBSE dTDA evDyn

2
mol/h2.xyz
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@ -1,4 +1,4 @@
2 2
H 0.0 0.0 0.0 H 0.0 0.0 0.0
H 0.0 0.0 10.0 H 0.0 0.0 0.7

1
src/MBPT/Bethe_Salpeter_A_matrix.f90
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@ -36,6 +36,7 @@ subroutine Bethe_Salpeter_A_matrix(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,Omega,rho,
chi = 0d0 chi = 0d0
do kc=1,nS do kc=1,nS
eps = Omega(kc)**2 + eta**2 eps = Omega(kc)**2 + eta**2
! chi = chi + lambda*rho(i,j,kc)*rho(a,b,kc)*Omega(kc)/eps
chi = chi + rho(i,j,kc)*rho(a,b,kc)*Omega(kc)/eps chi = chi + rho(i,j,kc)*rho(a,b,kc)*Omega(kc)/eps
enddo enddo

1
src/MBPT/Bethe_Salpeter_B_matrix.f90
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@ -36,6 +36,7 @@ subroutine Bethe_Salpeter_B_matrix(eta,nBas,nC,nO,nV,nR,nS,lambda,ERI,OmRPA,rho_
chi = 0d0 chi = 0d0
do kc=1,nS do kc=1,nS
eps = OmRPA(kc)**2 + eta**2 eps = OmRPA(kc)**2 + eta**2
! chi = chi + lambda*rho_RPA(i,b,kc)*rho_RPA(a,j,kc)*OmRPA(kc)/eps
chi = chi + rho_RPA(i,b,kc)*rho_RPA(a,j,kc)*OmRPA(kc)/eps chi = chi + rho_RPA(i,b,kc)*rho_RPA(a,j,kc)*OmRPA(kc)/eps
enddo enddo

4
src/MBPT/evGT.f90
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@ -140,7 +140,7 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
! Compute linear response ! Compute linear response
call linear_response_pp(iblock,.true.,.false.,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF(:),ERI_MO(:,:,:,:), & call linear_response_pp(iblock,.true.,.false.,nBas,nC,nO,nV,nR,nOOs,nVVs,eGT(:),ERI_MO(:,:,:,:), &
Omega1s(:),X1s(:,:),Y1s(:,:),Omega2s(:),X2s(:,:),Y2s(:,:),EcRPA(ispin)) Omega1s(:),X1s(:,:),Y1s(:,:),Omega2s(:),X2s(:,:),Y2s(:,:),EcRPA(ispin))
! EcRPA(ispin) = 1d0*EcRPA(ispin) ! EcRPA(ispin) = 1d0*EcRPA(ispin)
@ -157,7 +157,7 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
! Compute linear response ! Compute linear response
call linear_response_pp(iblock,.true.,.false.,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF(:),ERI_MO(:,:,:,:), & call linear_response_pp(iblock,.true.,.false.,nBas,nC,nO,nV,nR,nOOt,nVVt,eGT(:),ERI_MO(:,:,:,:), &
Omega1t(:),X1t(:,:),Y1t(:,:),Omega2t(:),X2t(:,:),Y2t(:,:),EcRPA(ispin)) Omega1t(:),X1t(:,:),Y1t(:,:),Omega2t(:),X2t(:,:),Y2t(:,:),EcRPA(ispin))
! EcRPA(ispin) = 2d0*EcRPA(ispin) ! EcRPA(ispin) = 2d0*EcRPA(ispin)

1
src/RPA/ACFDT.f90
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@ -97,6 +97,7 @@ subroutine ACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,BSE,singlet,triplet,eta,nB
call linear_response(isp_W,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,lambda,eW,ERI,OmRPA, & call linear_response(isp_W,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,lambda,eW,ERI,OmRPA, &
rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA) rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA) call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA)
! call print_excitation('W^lambda: ',isp_W,nS,OmRPA)
end if end if