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https://github.com/pfloos/quack
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remove useless routines
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@ -15,5 +15,5 @@
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# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
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F F F F F F
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# G0T0pp* evGTpp* qsGTpp* G0T0eh evGTeh qsGTeh
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F F F F F F
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T F F F F F
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# * unrestricted version available
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@ -11,7 +11,7 @@
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# GW: maxSCF thresh DIIS n_diis lin eta TDA_W reg
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256 0.00001 T 5 T 0.0 F F
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# GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg
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256 0.00001 T 5 F 0.0 T F
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256 0.00001 T 5 T 0.0 F F
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# ACFDT: AC Kx XBS
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F F T
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# BSE: phBSE phBSE2 ppBSE dBSE dTDA
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@ -72,6 +72,9 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,dopp
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! Dimensions of the pp-RPA linear reponse matrices
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! nOOs = nO*(nO + 1)/2
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! nVVs = nV*(nV + 1)/2
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nOOs = nO*nO
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nVVs = nV*nV
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@ -93,6 +96,7 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,dopp
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!----------------------------------------------
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ispin = 1
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! iblock = 1
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iblock = 3
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! Compute linear response
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@ -115,6 +119,7 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,dopp
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!----------------------------------------------
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ispin = 2
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! iblock = 2
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iblock = 4
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! Compute linear response
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@ -133,15 +138,21 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,dopp
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call print_excitation_energies('ppRPA (N-2)',iblock,nOOt,Om2t)
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!----------------------------------------------
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! Compute T-matrix version of the self-energy
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! Compute excitation densities
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!----------------------------------------------
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! iblock = 1
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iblock = 3
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call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s)
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! iblock = 2
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iblock = 4
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call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t)
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!----------------------------------------------
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! Compute T-matrix version of the self-energy
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!----------------------------------------------
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call GTpp_self_energy_diag(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,Om1s,rho1s,Om2s,rho2s, &
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Om1t,rho1t,Om2t,rho2t,EcGM,Sig,Z)
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@ -173,6 +184,7 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,dopp
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! Compute the ppRPA correlation energy
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ispin = 1
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! iblock = 1
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iblock = 3
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allocate(Bpp(nVVs,nOOs),Cpp(nVVs,nVVs),Dpp(nOOs,nOOs))
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@ -186,6 +198,7 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,dopp
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deallocate(Bpp,Cpp,Dpp)
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ispin = 2
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! iblock = 2
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iblock = 4
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allocate(Bpp(nVVt,nOOt),Cpp(nVVt,nVVt),Dpp(nOOt,nOOt))
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@ -59,6 +59,7 @@ subroutine GTpp_self_energy_diag(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,e,Om1s
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Sig(p) = Sig(p) + num*eps/(eps**2 + eta**2)
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Z(p) = Z(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
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enddo
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enddo
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enddo
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@ -1,7 +0,0 @@
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#!/bin/bash -x
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git clone https://github.com/Reference-LAPACK/lapack-release.git
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cd lapack-release
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cp make.inc.example make.inc
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make -j 8
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mv librefblas.a liblapack.a libtmglib.a /Users/loos/Dropbox/quack/lib
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2764
utils/reblock.f90
2764
utils/reblock.f90
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