From 95ae0073ee6835406e92099cc370fb2f5fc1e96f Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Tue, 26 Oct 2021 18:45:49 +0200 Subject: [PATCH] properly included SOSEX (still probably bugged) --- input/dft | 4 ++-- input/methods | 4 ++-- input/options | 4 ++-- src/QuAcK/QuAcK.f90 | 15 ++++++++++----- 4 files changed, 16 insertions(+), 11 deletions(-) diff --git a/input/dft b/input/dft index 5184eb7..00e6098 100644 --- a/input/dft +++ b/input/dft @@ -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) diff --git a/input/methods b/input/methods index 4879570..a05c2f1 100644 --- a/input/methods +++ b/input/methods @@ -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 diff --git a/input/options b/input/options index 31e9ef5..061ca17 100644 --- a/input/options +++ b/input/options @@ -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 diff --git a/src/QuAcK/QuAcK.f90 b/src/QuAcK/QuAcK.f90 index aad3ba8..8fd4f99 100644 --- a/src/QuAcK/QuAcK.f90 +++ b/src/QuAcK/QuAcK.f90 @@ -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 !------------------------------------------------------------------------