remove useless routines

input/methods

@@ -15,5 +15,5 @@
 # G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
   F     F     F     F        F      F
 # G0T0pp* evGTpp* qsGTpp* G0T0eh evGTeh qsGTeh
-  F       F       F       F      F      F
+  T       F       F       F      F      F
 # * unrestricted version available

input/options

@@ -11,7 +11,7 @@
 # GW: maxSCF thresh  DIIS n_diis lin eta TDA_W reg
       256    0.00001 T    5      T   0.0 F     F 
 # GT: maxSCF thresh  DIIS n_diis lin eta TDA_T reg
-      256    0.00001 T    5      F   0.0 T     F  
+      256    0.00001 T    5      T   0.0 F     F  
 # ACFDT: AC Kx  XBS
          F  F   T
 # BSE: phBSE phBSE2 ppBSE dBSE dTDA

src/GT/G0T0pp.f90

@@ -72,6 +72,9 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,dopp
 
 ! Dimensions of the pp-RPA linear reponse matrices
 
+! nOOs = nO*(nO + 1)/2
+! nVVs = nV*(nV + 1)/2
+
   nOOs = nO*nO
   nVVs = nV*nV
 
@@ -93,6 +96,7 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,dopp
 !----------------------------------------------
 
   ispin  = 1
+! iblock = 1
   iblock = 3
 
 ! Compute linear response
@@ -115,6 +119,7 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,dopp
 !----------------------------------------------
 
   ispin  = 2
+! iblock = 2
   iblock = 4
 
 ! Compute linear response
@@ -133,15 +138,21 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,dopp
   call print_excitation_energies('ppRPA (N-2)',iblock,nOOt,Om2t)
 
 !----------------------------------------------
-! Compute T-matrix version of the self-energy 
+! Compute excitation densities
 !----------------------------------------------
 
+! iblock = 1
   iblock = 3
   call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s)
 
+! iblock = 2
   iblock = 4
   call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t)
 
+!----------------------------------------------
+! Compute T-matrix version of the self-energy 
+!----------------------------------------------
+
   call GTpp_self_energy_diag(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,Om1s,rho1s,Om2s,rho2s, & 
                              Om1t,rho1t,Om2t,rho2t,EcGM,Sig,Z)
 
@@ -173,6 +184,7 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,dopp
 ! Compute the ppRPA correlation energy
 
   ispin  = 1
+! iblock = 1
   iblock = 3
 
   allocate(Bpp(nVVs,nOOs),Cpp(nVVs,nVVs),Dpp(nOOs,nOOs))
@@ -186,6 +198,7 @@ subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,dopp
   deallocate(Bpp,Cpp,Dpp)
 
   ispin  = 2
+! iblock = 2
   iblock = 4
 
   allocate(Bpp(nVVt,nOOt),Cpp(nVVt,nVVt),Dpp(nOOt,nOOt))

src/GT/GTpp_self_energy_diag.f90

@@ -59,6 +59,7 @@ subroutine GTpp_self_energy_diag(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,e,Om1s
         Sig(p) = Sig(p) + num*eps/(eps**2 + eta**2)
         Z(p)   = Z(p)   - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2
       enddo
+
     enddo
   enddo
 

utils/install_lapack.sh

@@ -1,7 +0,0 @@
-#!/bin/bash -x
-
-git clone https://github.com/Reference-LAPACK/lapack-release.git
-cd lapack-release
-cp make.inc.example make.inc
-make -j 8
-mv librefblas.a liblapack.a libtmglib.a /Users/loos/Dropbox/quack/lib