From 4ab817e39d29cae60bb0d857234bc250e2c6d151 Mon Sep 17 00:00:00 2001 From: EnzoMonino Date: Thu, 17 Feb 2022 08:51:35 +0100 Subject: [PATCH] evUGT working --- src/GT/evUGT.f90 | 44 ++++++++++++++++++++++---------------------- 1 file changed, 22 insertions(+), 22 deletions(-) diff --git a/src/GT/evUGT.f90 b/src/GT/evUGT.f90 index 33c1702..212bf2d 100644 --- a/src/GT/evUGT.f90 +++ b/src/GT/evUGT.f90 @@ -156,7 +156,7 @@ subroutine evUGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE, & ! Compute linear response 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, & Omega2ab,X2ab,Y2ab,EcRPA(ispin)) @@ -172,7 +172,7 @@ subroutine evUGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE, & ! Compute linear response 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, & Omega2aa,X2aa,Y2aa,EcRPA(ispin)) @@ -189,7 +189,7 @@ subroutine evUGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE, & ! Compute linear response 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, & Omega2bb,X2bb,Y2bb,EcRPA(ispin)) @@ -228,12 +228,12 @@ subroutine evUGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE, & rho1bb,X2bb,Y2bb,rho2bb) 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,& Omega2bb,rho2aa,rho2ab,rho2bb,EcGM,SigT) 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, & Omega2aa,Omega2ab,Omega2bb,rho2aa, & rho2ab,rho2bb,Z) @@ -259,34 +259,34 @@ subroutine evUGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE, & !alpha-beta block -! ispin = 1 -! iblock = 3 + ispin = 1 + iblock = 3 -! call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, & -! nPab,nHaa,nHab,nHbb,nHab,1d0,eG0T0,ERI_aaaa, & -! ERI_aabb,ERI_bbbb,Omega1ab,X1ab,Y1ab, & -! Omega2ab,X2ab,Y2ab,EcRPA(ispin)) + call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, & + nPab,nHaa,nHab,nHbb,nHab,1d0,eGT,ERI_aaaa, & + ERI_aabb,ERI_bbbb,Omega1ab,X1ab,Y1ab, & + Omega2ab,X2ab,Y2ab,EcRPA(ispin)) !alpha-alpha block -! ispin = 2 -! iblock = 4 + ispin = 2 + iblock = 4 -! call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, & -! nPaa,nHaa,nHab,nHbb,nHaa,1d0,eG0T0,ERI_aaaa, & -! ERI_aabb,ERI_bbbb,Omega1aa,X1aa,Y1aa, & -! Omega2aa,X2aa,Y2aa,EcRPA(ispin)) + call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, & + nPaa,nHaa,nHab,nHbb,nHaa,1d0,eGT,ERI_aaaa, & + ERI_aabb,ERI_bbbb,Omega1aa,X1aa,Y1aa, & + Omega2aa,X2aa,Y2aa,EcRPA(ispin)) Ecaa = EcRPA(2) !beta-beta block -! iblock = 7 + iblock = 7 -! call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, & -! nPbb,nHaa,nHab,nHbb,nHbb,1d0,eG0T0,ERI_aaaa, & -! ERI_aabb,ERI_bbbb,Omega1bb,X1bb,Y1bb, & -! Omega2bb,X2bb,Y2bb,EcRPA(ispin)) + call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, & + nPbb,nHaa,nHab,nHbb,nHbb,1d0,eGT,ERI_aaaa, & + ERI_aabb,ERI_bbbb,Omega1bb,X1bb,Y1bb, & + Omega2bb,X2bb,Y2bb,EcRPA(ispin)) Ecbb = EcRPA(2) EcRPA(2) = Ecaa + Ecbb