PTEROSOR/QuAcK
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more clean up

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This commit is contained in:
Pierre-Francois Loos 2023-09-07 22:28:47 +02:00
parent a3bff66372
commit 76db32142b
5 changed files with 8 additions and 8 deletions
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4
input/methods
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@ -11,9 +11,9 @@
# phRPA* phRPAx* crRPA ppRPA # phRPA* phRPAx* crRPA ppRPA
F F F F F F F F
# G0F2* evGF2* qsGF2* G0F3 evGF3 # G0F2* evGF2* qsGF2* G0F3 evGF3
F T F F F F F F F F
# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW # 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 # G0T0pp* evGTpp* qsGTpp* G0T0eh evGTeh qsGTeh
F F F F F F F F F F F F
# * unrestricted version available # * unrestricted version available

4
input/options
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@ -9,9 +9,9 @@
# 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 F 0.0 0 F 256 0.00001 T 5 F 0.0 0 F
# GW: maxSCF thresh DIIS n_diis lin eta TDA_W reg # 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 # 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 # ACFDT: AC Kx XBS
F F T F F T
# BSE: phBSE phBSE2 ppBSE dBSE dTDA # BSE: phBSE phBSE2 ppBSE dBSE dTDA

2
src/GT/G0T0eh.f90
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@ -152,7 +152,7 @@ subroutine G0T0eh(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE,
end if 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 ! Compute the RPA correlation energy based on the G0T0eh quasiparticle energies

4
src/GT/G0T0pp.f90
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@ -199,8 +199,8 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,dopp
end if end if
call GTpp_plot_self_energy(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,eGT,Om1s,rho1s,Om2s,rho2s, & ! 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) ! Om1t,rho1t,Om2t,rho2t)
!---------------------------------------------- !----------------------------------------------
! Dump results ! Dump results

2
src/GW/G0W0.f90
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@ -144,7 +144,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dT
end if 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 ! Compute the RPA correlation energy