From 76db32142b345c6bd3e7163b1fd42861f391eb73 Mon Sep 17 00:00:00 2001 From: pfloos Date: Thu, 7 Sep 2023 22:28:47 +0200 Subject: [PATCH] more clean up --- input/methods | 4 ++-- input/options | 4 ++-- src/GT/G0T0eh.f90 | 2 +- src/GT/G0T0pp.f90 | 4 ++-- src/GW/G0W0.f90 | 2 +- 5 files changed, 8 insertions(+), 8 deletions(-) diff --git a/input/methods b/input/methods index 6678151..be4004a 100644 --- a/input/methods +++ b/input/methods @@ -11,9 +11,9 @@ # phRPA* phRPAx* crRPA ppRPA F F F F # G0F2* evGF2* qsGF2* G0F3 evGF3 - F T F F F + F F F F F # G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW - F F F F F F + T F F F F F # G0T0pp* evGTpp* qsGTpp* G0T0eh evGTeh qsGTeh F F F F F F # * unrestricted version available diff --git a/input/options b/input/options index ca462a8..bfb8d30 100644 --- a/input/options +++ b/input/options @@ -9,9 +9,9 @@ # GF: maxSCF thresh DIIS n_diis lin eta renorm reg 256 0.00001 T 5 F 0.0 0 F # GW: maxSCF thresh DIIS n_diis lin eta TDA_W reg - 256 0.00001 T 5 F 0.1 F F + 256 0.00001 T 5 F 0.0 F F # GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg - 256 0.00001 T 5 F 0.1 F F + 256 0.00001 T 5 F 0.0 F F # ACFDT: AC Kx XBS F F T # BSE: phBSE phBSE2 ppBSE dBSE dTDA diff --git a/src/GT/G0T0eh.f90 b/src/GT/G0T0eh.f90 index 6253a23..1f1c74d 100644 --- a/src/GT/G0T0eh.f90 +++ b/src/GT/G0T0eh.f90 @@ -152,7 +152,7 @@ subroutine G0T0eh(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE, end if - call GTeh_plot_self_energy(eta,nBas,nC,nO,nV,nR,nS,eHF,eHF,Om,rhoL,rhoR) +! call GTeh_plot_self_energy(eta,nBas,nC,nO,nV,nR,nS,eHF,eHF,Om,rhoL,rhoR) ! Compute the RPA correlation energy based on the G0T0eh quasiparticle energies diff --git a/src/GT/G0T0pp.f90 b/src/GT/G0T0pp.f90 index 40a8bc0..7093be8 100644 --- a/src/GT/G0T0pp.f90 +++ b/src/GT/G0T0pp.f90 @@ -199,8 +199,8 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,dopp end if - call GTpp_plot_self_energy(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,eGT,Om1s,rho1s,Om2s,rho2s, & - Om1t,rho1t,Om2t,rho2t) +! call GTpp_plot_self_energy(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,eGT,Om1s,rho1s,Om2s,rho2s, & +! Om1t,rho1t,Om2t,rho2t) !---------------------------------------------- ! Dump results diff --git a/src/GW/G0W0.f90 b/src/GW/G0W0.f90 index 6604662..aa8e43c 100644 --- a/src/GW/G0W0.f90 +++ b/src/GW/G0W0.f90 @@ -144,7 +144,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dT end if - call GW_plot_self_energy(eta,nBas,nC,nO,nV,nR,nS,eHF,eHF,Om,rho) +! call GW_plot_self_energy(eta,nBas,nC,nO,nV,nR,nS,eHF,eHF,Om,rho) ! Compute the RPA correlation energy