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fix bug in dBSE@GW

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This commit is contained in:
Pierre-Francois Loos 2023-07-21 10:45:10 +02:00
parent 6c4d0c7544
commit d8678bfe4f
5 changed files with 14 additions and 23 deletions
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4
input/options
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@ -5,7 +5,7 @@
# CC: maxSCF thresh DIIS n_diis # CC: maxSCF thresh DIIS n_diis
64 0.0000001 T 5 64 0.0000001 T 5
# spin: TDA singlet triplet spin_conserved spin_flip # spin: TDA singlet triplet spin_conserved spin_flip
F T T T T F T F T T
# GF: maxSCF thresh DIIS n_diis lin eta renorm reg # GF: maxSCF thresh DIIS n_diis lin eta renorm reg
256 0.00001 T 5 T 0.0 0 F 256 0.00001 T 5 T 0.0 0 F
# GW: maxSCF thresh DIIS n_diis lin eta COHSEX TDA_W reg # GW: maxSCF thresh DIIS n_diis lin eta COHSEX TDA_W reg
@ -15,4 +15,4 @@
# ACFDT: AC Kx XBS # ACFDT: AC Kx XBS
F F T F F T
# BSE: phBSE phBSE2 ppBSE dBSE dTDA # BSE: phBSE phBSE2 ppBSE dBSE dTDA
T T T T F T F F T T

1
src/GW/G0W0.f90
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@ -183,6 +183,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dT
call GW_phBSE(dophBSE2,TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int,eHF,eGW,EcBSE) call GW_phBSE(dophBSE2,TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int,eHF,eGW,EcBSE)
if(exchange_kernel) then if(exchange_kernel) then
EcBSE(1) = 0.5d0*EcBSE(1) EcBSE(1) = 0.5d0*EcBSE(1)

10
src/GW/GW_phBSE.f90
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@ -1,4 +1,4 @@
subroutine GW_phBSE(BSE2,TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eW,eGW,EcBSE) subroutine GW_phBSE(dophBSE2,TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eW,eGW,EcBSE)
! Compute the Bethe-Salpeter excitation energies ! Compute the Bethe-Salpeter excitation energies
@ -7,7 +7,7 @@ subroutine GW_phBSE(BSE2,TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,n
! Input variables ! Input variables
logical,intent(in) :: BSE2 logical,intent(in) :: dophBSE2
logical,intent(in) :: TDA_W logical,intent(in) :: TDA_W
logical,intent(in) :: TDA logical,intent(in) :: TDA
logical,intent(in) :: dBSE logical,intent(in) :: dBSE
@ -95,7 +95,7 @@ subroutine GW_phBSE(BSE2,TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,n
! Second-order BSE static kernel ! Second-order BSE static kernel
if(BSE2) then if(dophBSE2) then
allocate(W(nBas,nBas,nBas,nBas)) allocate(W(nBas,nBas,nBas,nBas))
@ -125,7 +125,7 @@ subroutine GW_phBSE(BSE2,TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,n
!------------------------------------------------- !-------------------------------------------------
if(dBSE) & if(dBSE) &
call GW_phBSE_dynamic_perturbation(BSE2,dTDA,eta,nBas,nC,nO,nV,nR,nS,eW,eGW,ERI,dipole_int,OmRPA,rho_RPA, & call GW_phBSE_dynamic_perturbation(dophBSE2,dTDA,eta,nBas,nC,nO,nV,nR,nS,eW,eGW,ERI,dipole_int,OmRPA,rho_RPA, &
OmBSE,XpY_BSE,XmY_BSE,KA_sta,KB_sta) OmBSE,XpY_BSE,XmY_BSE,KA_sta,KB_sta)
end if end if
@ -157,7 +157,7 @@ subroutine GW_phBSE(BSE2,TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,n
!------------------------------------------------- !-------------------------------------------------
if(dBSE) & if(dBSE) &
call GW_phBSE_dynamic_perturbation(BSE2,dTDA,eta,nBas,nC,nO,nV,nR,nS,eW,eGW,ERI,dipole_int,OmRPA,rho_RPA, & call GW_phBSE_dynamic_perturbation(dophBSE2,dTDA,eta,nBas,nC,nO,nV,nR,nS,eW,eGW,ERI,dipole_int,OmRPA,rho_RPA, &
OmBSE,XpY_BSE,XmY_BSE,KA_sta,KB_sta) OmBSE,XpY_BSE,XmY_BSE,KA_sta,KB_sta)
end if end if

20
src/GW/GW_phBSE_dynamic_kernel_A.f90
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@ -1,4 +1,4 @@
subroutine GW_phBSE_dynamic_kernel_A(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,OmRPA,rho_RPA,OmBSE,A_dyn,ZA_dyn) subroutine GW_phBSE_dynamic_kernel_A(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,OmRPA,rho_RPA,OmBSE,KA_dyn,ZA_dyn)
! Compute the dynamic part of the Bethe-Salpeter equation matrices ! Compute the dynamic part of the Bethe-Salpeter equation matrices
@ -23,18 +23,18 @@ subroutine GW_phBSE_dynamic_kernel_A(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,OmRPA,rh
! Output variables ! Output variables
double precision,intent(out) :: A_dyn(nS,nS) double precision,intent(out) :: KA_dyn(nS,nS)
double precision,intent(out) :: ZA_dyn(nS,nS) double precision,intent(out) :: ZA_dyn(nS,nS)
! Initialization ! Initialization
A_dyn(:,:) = 0d0 KA_dyn(:,:) = 0d0
ZA_dyn(:,:) = 0d0 ZA_dyn(:,:) = 0d0
! Build dynamic A matrix ! Build dynamic A matrix
jb = 0 jb = 0
!$omp parallel do default(private) shared(A_dyn,ZA_dyn,OmRPA,OmBSE,eGW,rho_RPA,nO,nBas,nS,chi,eps,eta,nC,nR,lambda) !$omp parallel do default(private) shared(KA_dyn,ZA_dyn,OmRPA,OmBSE,eGW,rho_RPA,nO,nBas,nS,chi,eps,eta,nC,nR,lambda)
do j=nC+1,nO do j=nC+1,nO
do b=nO+1,nBas-nR do b=nO+1,nBas-nR
jb = (b-nO) + (j-1)*(nBas-nO) jb = (b-nO) + (j-1)*(nBas-nO)
@ -45,16 +45,6 @@ subroutine GW_phBSE_dynamic_kernel_A(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,OmRPA,rh
ia = (a-nO) + (i-1)*(nBas-nO) ia = (a-nO) + (i-1)*(nBas-nO)
chi = 0d0 chi = 0d0
do kc=1,nS
eps = OmRPA(kc)
chi = chi + rho_RPA(i,j,kc)*rho_RPA(a,b,kc)*eps/(eps**2 + eta**2)
enddo
A_dyn(ia,jb) = A_dyn(ia,jb) - 4d0*lambda*chi
chi = 0d0
do kc=1,nS do kc=1,nS
eps = + OmBSE - OmRPA(kc) - (eGW(a) - eGW(j)) eps = + OmBSE - OmRPA(kc) - (eGW(a) - eGW(j))
@ -65,7 +55,7 @@ subroutine GW_phBSE_dynamic_kernel_A(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,OmRPA,rh
enddo enddo
A_dyn(ia,jb) = A_dyn(ia,jb) - 2d0*lambda*chi KA_dyn(ia,jb) = KA_dyn(ia,jb) - 2d0*lambda*chi
chi = 0d0 chi = 0d0
do kc=1,nS do kc=1,nS

2
src/QuAcK/QuAcK.f90
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@ -145,7 +145,7 @@ program QuAcK
maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW,linGW,eta_GW,regGW,COHSEX,TDA_W, & maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW,linGW,eta_GW,regGW,COHSEX,TDA_W, &
maxSCF_GT,thresh_GT,DIIS_GT,n_diis_GT,linGT,eta_GT,regGT,TDA_T, & maxSCF_GT,thresh_GT,DIIS_GT,n_diis_GT,linGT,eta_GT,regGT,TDA_T, &
doACFDT,exchange_kernel,doXBS, & doACFDT,exchange_kernel,doXBS, &
dophBSE,dBSE,dTDA,doppBSE,dophBSE2) dophBSE,dophBSE2,doppBSE,dBSE,dTDA)
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! Read input information ! Read input information