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properly included SOSEX (still probably bugged)

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This commit is contained in:
Pierre-Francois Loos 2021-10-26 18:45:49 +02:00
parent 954a33d07f
commit 95ae0073ee
4 changed files with 16 additions and 11 deletions
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4
input/dft
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@ -6,14 +6,14 @@
# GGA = 2: B88,G96,PBE
# MGGA = 3:
# Hybrid = 4: HF,B3LYP,PBE
4 B3LYP
1 S51
# correlation rung:
# Hartree = 0: H
# LDA = 1: PW92,VWN3,VWN5,eVWN5
# GGA = 2: LYP,PBE
# MGGA = 3:
# Hybrid = 4: HF,B3LYP,PBE
4 B3LYP
1 VWN5
# quadrature grid SG-n
0
# Number of states in ensemble (nEns)

4
input/methods
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@ -1,5 +1,5 @@
# RHF UHF KS MOM
F F T F
T F F F
# MP2* MP3 MP2-F12
F F F
# CCD DCD CCSD CCSD(T)
@ -13,7 +13,7 @@
# G0F2* evGF2* qsGF2* G0F3 evGF3
F F F F F
# G0W0* evGW* qsGW* ufG0W0 ufGW
F F F F F
T F F F F
# G0T0 evGT qsGT
F F F
# MCMP2

4
input/options
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@ -9,10 +9,10 @@
# GF: maxSCF thresh DIIS n_diis lin eta renorm
256 0.00001 T 5 T 0.0 3
# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0
256 0.00001 T 5 T 0.0 F T F F F
256 0.00001 T 5 T 0.0 F F F F F
# ACFDT: AC Kx XBS
F F T
# BSE: BSE dBSE dTDA evDyn
F T T F
T T T F
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
1000000 100000 10 0.3 10000 1234 T

15
src/QuAcK/QuAcK.f90
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@ -953,12 +953,15 @@ program QuAcK
dipole_int_aa,dipole_int_bb,PHF,cHF,eHF,Vxc,eG0W0)
else
call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet, &
linGW,eta_GW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc,eG0W0)
! call G0W0_SOSEX(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet, &
! eta_GW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc,eG0W0)
! SOSEX extrension of GW
! call ufBSE(eta_GW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,eG0W0)
if(SOSEX) then
call G0W0_SOSEX(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet, &
eta_GW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc,eG0W0)
else
call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet, &
linGW,eta_GW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc,eG0W0)
end if
end if
@ -1059,6 +1062,8 @@ program QuAcK
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for ufGW = ',t_ufGW,' seconds'
write(*,*)
! call ufBSE(eta_GW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,eG0W0)
end if
!------------------------------------------------------------------------