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evUGT working

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This commit is contained in:
EnzoMonino 2022-02-17 08:51:35 +01:00
parent 31e9911797
commit 4ab817e39d
1 changed files with 22 additions and 22 deletions
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44
src/GT/evUGT.f90
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@ -156,7 +156,7 @@ subroutine evUGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE, &
! Compute linear response ! Compute linear response
call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, & call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, &
nPab,nHaa,nHab,nHbb,nHab,1d0,eHF,ERI_aaaa, & nPab,nHaa,nHab,nHbb,nHab,1d0,eGT,ERI_aaaa, &
ERI_aabb,ERI_bbbb,Omega1ab,X1ab,Y1ab, & ERI_aabb,ERI_bbbb,Omega1ab,X1ab,Y1ab, &
Omega2ab,X2ab,Y2ab,EcRPA(ispin)) Omega2ab,X2ab,Y2ab,EcRPA(ispin))
@ -172,7 +172,7 @@ subroutine evUGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE, &
! Compute linear response ! Compute linear response
call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, & call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, &
nPaa,nHaa,nHab,nHbb,nHaa,1d0,eHF,ERI_aaaa, & nPaa,nHaa,nHab,nHbb,nHaa,1d0,eGT,ERI_aaaa, &
ERI_aabb,ERI_bbbb,Omega1aa,X1aa,Y1aa, & ERI_aabb,ERI_bbbb,Omega1aa,X1aa,Y1aa, &
Omega2aa,X2aa,Y2aa,EcRPA(ispin)) Omega2aa,X2aa,Y2aa,EcRPA(ispin))
@ -189,7 +189,7 @@ subroutine evUGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE, &
! Compute linear response ! Compute linear response
call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, & call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, &
nPbb,nHaa,nHab,nHbb,nHbb,1d0,eHF,ERI_aaaa, & nPbb,nHaa,nHab,nHbb,nHbb,1d0,eGT,ERI_aaaa, &
ERI_aabb,ERI_bbbb,Omega1bb,X1bb,Y1bb, & ERI_aabb,ERI_bbbb,Omega1bb,X1bb,Y1bb, &
Omega2bb,X2bb,Y2bb,EcRPA(ispin)) Omega2bb,X2bb,Y2bb,EcRPA(ispin))
@ -228,12 +228,12 @@ subroutine evUGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE, &
rho1bb,X2bb,Y2bb,rho2bb) rho1bb,X2bb,Y2bb,rho2bb)
call unrestricted_self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nHaa,nHab,nHbb,nPaa,& call unrestricted_self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nHaa,nHab,nHbb,nPaa,&
nPab,nPbb,eHF,Omega1aa,Omega1ab,Omega1bb,& nPab,nPbb,eGT,Omega1aa,Omega1ab,Omega1bb,&
rho1aa,rho1ab,rho1bb,Omega2aa,Omega2ab,& rho1aa,rho1ab,rho1bb,Omega2aa,Omega2ab,&
Omega2bb,rho2aa,rho2ab,rho2bb,EcGM,SigT) Omega2bb,rho2aa,rho2ab,rho2bb,EcGM,SigT)
call unrestricted_renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nHaa,nHab,nHbb,& call unrestricted_renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nHaa,nHab,nHbb,&
nPaa,nPab,nPbb,eHF,Omega1aa,Omega1ab,& nPaa,nPab,nPbb,eGT,Omega1aa,Omega1ab,&
Omega1bb,rho1aa,rho1ab,rho1bb, & Omega1bb,rho1aa,rho1ab,rho1bb, &
Omega2aa,Omega2ab,Omega2bb,rho2aa, & Omega2aa,Omega2ab,Omega2bb,rho2aa, &
rho2ab,rho2bb,Z) rho2ab,rho2bb,Z)
@ -259,34 +259,34 @@ subroutine evUGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE, &
!alpha-beta block !alpha-beta block
! ispin = 1 ispin = 1
! iblock = 3 iblock = 3
! call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, & call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, &
! nPab,nHaa,nHab,nHbb,nHab,1d0,eG0T0,ERI_aaaa, & nPab,nHaa,nHab,nHbb,nHab,1d0,eGT,ERI_aaaa, &
! ERI_aabb,ERI_bbbb,Omega1ab,X1ab,Y1ab, & ERI_aabb,ERI_bbbb,Omega1ab,X1ab,Y1ab, &
! Omega2ab,X2ab,Y2ab,EcRPA(ispin)) Omega2ab,X2ab,Y2ab,EcRPA(ispin))
!alpha-alpha block !alpha-alpha block
! ispin = 2 ispin = 2
! iblock = 4 iblock = 4
! call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, & call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, &
! nPaa,nHaa,nHab,nHbb,nHaa,1d0,eG0T0,ERI_aaaa, & nPaa,nHaa,nHab,nHbb,nHaa,1d0,eGT,ERI_aaaa, &
! ERI_aabb,ERI_bbbb,Omega1aa,X1aa,Y1aa, & ERI_aabb,ERI_bbbb,Omega1aa,X1aa,Y1aa, &
! Omega2aa,X2aa,Y2aa,EcRPA(ispin)) Omega2aa,X2aa,Y2aa,EcRPA(ispin))
Ecaa = EcRPA(2) Ecaa = EcRPA(2)
!beta-beta block !beta-beta block
! iblock = 7 iblock = 7
! call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, & call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, &
! nPbb,nHaa,nHab,nHbb,nHbb,1d0,eG0T0,ERI_aaaa, & nPbb,nHaa,nHab,nHbb,nHbb,1d0,eGT,ERI_aaaa, &
! ERI_aabb,ERI_bbbb,Omega1bb,X1bb,Y1bb, & ERI_aabb,ERI_bbbb,Omega1bb,X1bb,Y1bb, &
! Omega2bb,X2bb,Y2bb,EcRPA(ispin)) Omega2bb,X2bb,Y2bb,EcRPA(ispin))
Ecbb = EcRPA(2) Ecbb = EcRPA(2)
EcRPA(2) = Ecaa + Ecbb EcRPA(2) = Ecaa + Ecbb