PTEROSOR/QuAcK
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mirror of https://github.com/pfloos/quack synced 2024-12-22 12:23:42 +01:00
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ok for now with SRG

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This commit is contained in:
Pierre-Francois Loos 2024-09-11 22:13:45 +02:00
parent d1c29af200
commit 568507a183
5 changed files with 4 additions and 10 deletions
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4
src/GW/evRGW.f90
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@ -203,9 +203,7 @@ subroutine evRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
! Cumulant expansion ! ! Cumulant expansion !
!--------------------! !--------------------!
! TODO ! call RGWC(dotest,eta,nOrb,nC,nO,nV,nR,nS,Om,rho,eHF,eGW,eGW,Z)
!call RGWC(dotest, eta, nOrb, nC, nO, nV, nR, nS, Om, rho, eHF, eGW, eGW, Z)
call RGWC(dotest, eta, nOrb, nC, nO, nV, nR, nS, Om, rho, eHF, eHF, eGW, Z)
! Deallocate memory ! Deallocate memory

2
src/GW/print_qsGGW.f90
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@ -56,8 +56,6 @@ subroutine print_qsGGW(nBas,nBas2,nO,nSCF,Conv,thresh,eHF,eGW,c,S,SigC,Z,ENuc,ET
LUMO = HOMO + 1 LUMO = HOMO + 1
Gap = eGW(LUMO)-eGW(HOMO) Gap = eGW(LUMO)-eGW(HOMO)
! Density matrices ! Density matrices
allocate(Paa(nO,nO),Pab(nO,nO),Pba(nO,nO),Pbb(nO,nO)) allocate(Paa(nO,nO),Pab(nO,nO),Pba(nO,nO),Pbb(nO,nO))

2
src/GW/qsGGW.f90
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@ -1,5 +1,5 @@
subroutine qsGGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, & subroutine qsGGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, &
eta,doSRG,nNuc,ZNuc,rNuc,ENuc,nBas,nBas2,nC,nO,nV,nR,nS,EGHF,Ov,Or,T,V,Hc,ERI_AO, & eta,doSRG,nNuc,ZNuc,rNuc,ENuc,nBas,nBas2,nC,nO,nV,nR,nS,EGHF,Ov,Or,T,V,Hc,ERI_AO, &
ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF) ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
! Generalized version of quasiparticle self-consistent GW ! Generalized version of quasiparticle self-consistent GW

3
src/QuAcK/QuAcK.f90
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@ -103,8 +103,7 @@ program QuAcK
dophRPA,dophRPAx,docrRPA,doppRPA, & dophRPA,dophRPAx,docrRPA,doppRPA, &
doG0F2,doevGF2,doqsGF2,doufG0F02, & doG0F2,doevGF2,doqsGF2,doufG0F02, &
doG0F3,doevGF3, & doG0F3,doevGF3, &
doG0W0,doevGW,doqsGW, & doG0W0,doevGW,doqsGW,doufG0W0,doufGW, &
doufG0W0,doufGW, &
doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp, & doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp, &
doG0T0eh,doevGTeh,doqsGTeh, & doG0T0eh,doevGTeh,doqsGTeh, &
doRtest,doUtest,doGtest) doRtest,doUtest,doGtest)

3
src/QuAcK/read_methods.f90
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@ -6,8 +6,7 @@ subroutine read_methods(doRHF,doUHF,doGHF,doROHF, &
dophRPA,dophRPAx,docrRPA,doppRPA, & dophRPA,dophRPAx,docrRPA,doppRPA, &
doG0F2,doevGF2,doqsGF2,doufG0F02, & doG0F2,doevGF2,doqsGF2,doufG0F02, &
doG0F3,doevGF3, & doG0F3,doevGF3, &
doG0W0,doevGW,doqsGW, & doG0W0,doevGW,doqsGW,doufG0W0,doufGW, &
doufG0W0,doufGW, &
doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp, & doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp, &
doG0T0eh,doevGTeh,doqsGTeh, & doG0T0eh,doevGTeh,doqsGTeh, &
doRtest,doUtest,doGtest) doRtest,doUtest,doGtest)