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fixing bug in BSE@GT

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This commit is contained in:
Pierre-Francois Loos 2021-10-19 14:09:33 +02:00
parent 871e657d08
commit 87d4c8ac9a
6 changed files with 23 additions and 15 deletions
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6
input/dft
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@ -6,7 +6,7 @@
# GGA = 2: B88,G96,PBE
# MGGA = 3:
# Hybrid = 4: HF,B3LYP,PBE
1 S51
4 HF
# correlation rung:
# Hartree = 0: H
# LDA = 1: PW92,VWN3,VWN5,eVWN5
@ -20,10 +20,10 @@
1
# occupation numbers
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0

2
input/options
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@ -11,7 +11,7 @@
# 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
# ACFDT: AC Kx XBS
T F T
F F T
# BSE: BSE dBSE dTDA evDyn
T F T F
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift

4
src/MBPT/Bethe_Salpeter_Tmatrix.f90
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@ -117,7 +117,7 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,
! Compute BSE singlet excitation energies
call linear_response_Tmatrix(ispin,.true.,TDA,eta,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI,TA,TB, &
call linear_response_Tmatrix(ispin,.false.,TDA,eta,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI,TA,TB, &
EcBSE(ispin),OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
call print_excitation('BSE@GT ',ispin,nS,OmBSE(:,ispin))
call print_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int, &
@ -157,7 +157,7 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,
! Compute BSE triplet excitation energies
call linear_response_Tmatrix(ispin,.true.,TDA,eta,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI,TA,TB, &
call linear_response_Tmatrix(ispin,.false.,TDA,eta,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI,TA,TB, &
EcBSE(ispin),OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
call print_excitation('BSE@GT ',ispin,nS,OmBSE(:,ispin))
call print_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int, &

5
src/MBPT/static_Tmatrix_TA.f90
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@ -46,16 +46,17 @@ subroutine static_Tmatrix_TA(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Omega1,r
do cd=1,nVV
eps = Omega1(cd)**2 + eta**2
! chi = chi + lambda*rho1(i,j,cd)*rho1(a,b,cd)*Omega1(cd)/eps
chi = chi + rho1(i,j,cd)*rho1(a,b,cd)*Omega1(cd)/eps
enddo
do kl=1,nOO
eps = Omega2(kl)**2 + eta**2
! chi = chi + lambda*rho2(i,j,kl)*rho2(a,b,kl)*Omega2(kl)/eps
chi = chi + rho2(i,j,kl)*rho2(a,b,kl)*Omega2(kl)/eps
enddo
TA(ia,jb) = TA(ia,jb) + lambda*ERI(i,b,j,a) - 2d0*lambda*chi
TA(ia,jb) = TA(ia,jb) + 2d0*lambda*chi
enddo
enddo

4
src/MBPT/static_Tmatrix_TB.f90
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@ -46,15 +46,17 @@ subroutine static_Tmatrix_TB(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Omega1,r
do cd=1,nVV
eps = Omega1(cd)**2 + eta**2
! chi = chi + lambda*rho1(i,b,cd)*rho1(a,j,cd)*Omega1(cd)/eps
chi = chi + rho1(i,b,cd)*rho1(a,j,cd)*Omega1(cd)/eps
enddo
do kl=1,nOO
eps = Omega2(kl)**2 + eta**2
! chi = chi + lambda*rho2(i,b,kl)*rho2(a,j,kl)*Omega2(kl)/eps
chi = chi + rho2(i,b,kl)*rho2(a,j,kl)*Omega2(kl)/eps
enddo
TB(ia,jb) = TB(ia,jb) + lambda*ERI(i,j,b,a) - 2d0*lambda*chi
TB(ia,jb) = TB(ia,jb) + 2d0*lambda*chi
enddo
enddo

17
src/RPA/ACFDT_Tmatrix.f90
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@ -110,13 +110,18 @@ subroutine ACFDT_Tmatrix(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triple
lambda = rAC(iAC)
! Initialize T matrix
TA(:,:) = 0d0
TB(:,:) = 0d0
if(doXBS) then
isp_T = 1
iblock = 3
! call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOs,nVVs,lambda,eT,ERI, &
! Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,EcRPA(isp_T))
call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOs,nVVs,lambda,eT,ERI, &
Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,EcRPA(isp_T))
call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s)
@ -126,8 +131,8 @@ subroutine ACFDT_Tmatrix(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triple
isp_T = 2
iblock = 4
! call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOt,nVVt,lambda,eT,ERI, &
! Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(isp_T))
call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOt,nVVt,lambda,eT,ERI, &
Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(isp_T))
call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t)
@ -136,7 +141,7 @@ subroutine ACFDT_Tmatrix(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triple
end if
call linear_response_Tmatrix(ispin,.true.,TDA,eta,nBas,nC,nO,nV,nR,nS,lambda,eGT,ERI,TA,TB, &
call linear_response_Tmatrix(ispin,.false.,TDA,eta,nBas,nC,nO,nV,nR,nS,lambda,eGT,ERI,TA,TB, &
EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
call ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ERI,XpY(:,:,ispin),XmY(:,:,ispin),Ec(iAC,ispin))
@ -201,7 +206,7 @@ subroutine ACFDT_Tmatrix(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triple
end if
call linear_response_Tmatrix(ispin,.true.,TDA,eta,nBas,nC,nO,nV,nR,nS,lambda,eGT,ERI,TA,TB, &
call linear_response_Tmatrix(ispin,.false.,TDA,eta,nBas,nC,nO,nV,nR,nS,lambda,eGT,ERI,TA,TB, &
EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin))
call ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ERI,XpY(:,:,ispin),XmY(:,:,ispin),Ec(iAC,ispin))