PTEROSOR/QuAcK
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mirror of https://github.com/pfloos/quack synced 2024-12-22 12:23:42 +01:00
Code Releases Activity

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 !
!--------------------!
! 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, eHF, eGW, Z)
! call RGWC(dotest,eta,nOrb,nC,nO,nV,nR,nS,Om,rho,eHF,eGW,eGW,Z)
! 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
Gap = eGW(LUMO)-eGW(HOMO)
! Density matrices
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, &
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)
! 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, &
doG0F2,doevGF2,doqsGF2,doufG0F02, &
doG0F3,doevGF3, &
doG0W0,doevGW,doqsGW, &
doufG0W0,doufGW, &
doG0W0,doevGW,doqsGW,doufG0W0,doufGW, &
doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp, &
doG0T0eh,doevGTeh,doqsGTeh, &
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, &
doG0F2,doevGF2,doqsGF2,doufG0F02, &
doG0F3,doevGF3, &
doG0W0,doevGW,doqsGW, &
doufG0W0,doufGW, &
doG0W0,doevGW,doqsGW,doufG0W0,doufGW, &
doG0T0pp,doevGTpp,doqsGTpp,doufG0T0pp, &
doG0T0eh,doevGTeh,doqsGTeh, &
doRtest,doUtest,doGtest)