fixing antoine

input/methods

@@ -11,9 +11,9 @@
 # RPA* RPAx* crRPA ppRPA 
   F    F     F      F
 # G0F2* evGF2* qsGF2* G0F3 evGF3
-  F     F      F      F    F
+  T     F      F      F    F
 # G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
   T     F     F     F        F      F
 # G0T0 evGT qsGT ehG0T0
-  F    F    F      F
+  T    F    F      T
 # * unrestricted version available

input/options

@@ -9,7 +9,7 @@
 # GF: maxSCF thresh  DIIS n_diis lin eta renorm reg
       256    0.00001 T    5      T   0.0 0      F
 # GW: maxSCF thresh  DIIS n_diis lin eta COHSEX SOSEX TDA_W reg
-      256     0.00001  T  5     F    1000  F      F     F     T 
+      256     0.00001  T  5      T    0.0  F      F     F     F 
 # GT: maxSCF thresh  DIIS n_diis lin eta TDA_T reg
       10    0.00001  T    5      T   0.0 F     F  
 # ACFDT: AC Kx  XBS

src/GT/ehGT_self_energy_diag.f90

@@ -66,7 +66,7 @@ subroutine ehGT_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,e,Om,rhoL,rhoR,EcGM,Sig
     do a=nO+1,nBas-nR
       do m=1,nS
         eps = e(a) - e(i) + Om(m)
-        EcGM = EcGM - 2d0*rhoL(a,i,m)*rhoR(a,i,m)*eps/(eps**2 + eta**2)
+        EcGM = EcGM - rhoL(i,a,m)*rhoR(i,a,m)*eps/(eps**2 + eta**2)
       end do
     end do
   end do

src/GW/evGW.f90

@@ -1,5 +1,6 @@
 subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,ppBSE, & 
-                singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc,eG0W0)
+                singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int,PHF,  & 
+                cHF,eHF,Vxc,eG0W0)
 
 ! Perform self-consistent eigenvalue-only GW calculation
 

src/RPA/sort_ppRPA.f90

@@ -203,24 +203,21 @@ subroutine sort_ppRPA(nOO,nVV,Omega,Z,Omega1,X1,Y1,Omega2,X2,Y2)
   allocate(S1(nVV,nVV),S2(nOO,nOO),O1(nVV,nVV),O2(nOO,nOO))
   allocate(tmp1(nOO+nVV,nVV),tmp2(nOO+nVV,nOO))
 
-  call dgemm ('N', 'N', nOO+nVV, nVV, nOO+nVV, 1d0,  M, nOO+nVV, Z1, nOO+nVV, 0d0, tmp1, nOO+nVV)
+  if(nVV > 0) call dgemm ('N', 'N', nOO+nVV, nVV, nOO+nVV, 1d0,  M, nOO+nVV, Z1, nOO+nVV, 0d0, tmp1, nOO+nVV)
-  call dgemm ('T', 'N', nVV    , nVV, nOO+nVV, 1d0, Z1, nOO+nVV, tmp1, nOO+nVV, 0d0, S1, nVV)
+  if(nVV > 0) call dgemm ('T', 'N', nVV    , nVV, nOO+nVV, 1d0, Z1, nOO+nVV, tmp1, nOO+nVV, 0d0, S1, nVV)
   !S1 = + matmul(transpose(Z1),matmul(M,Z1))
 
-  call dgemm ('N', 'N', nOO+nVV, nOO, nOO+nVV, 1d0,  M, nOO+nVV, -1d0*Z2, nOO+nVV, 0d0, tmp2, nOO+nVV)
+  if(nOO > 0) call dgemm ('N', 'N', nOO+nVV, nOO, nOO+nVV, 1d0,  M, nOO+nVV, -1d0*Z2, nOO+nVV, 0d0, tmp2, nOO+nVV)
-  call dgemm ('T', 'N', nOO    , nOO, nOO+nVV, 1d0, Z2, nOO+nVV, tmp2, nOO+nVV, 0d0, S2, nOO)
+  if(nOO > 0) call dgemm ('T', 'N', nOO    , nOO, nOO+nVV, 1d0, Z2, nOO+nVV, tmp2, nOO+nVV, 0d0, S2, nOO)
   ! S2 = - matmul(transpose(Z2),matmul(M,Z2))
 
   if(nVV > 0) call orthogonalization_matrix(1,nVV,S1,O1)
   if(nOO > 0) call orthogonalization_matrix(1,nOO,S2,O2)
 
-  
-  write (*,*) 'OK SO FAR'
-
   !Z1 = matmul(Z1,O1)
-  call dgemm ('N', 'N', nOO+nVV,nVV,nVV, 1d0, Z1, nOO+nVV, O1, nVV,0d0, tmp1, nOO+nVV)
+  if(nVV > 0) call dgemm ('N', 'N', nOO+nVV,nVV,nVV, 1d0, Z1, nOO+nVV, O1, nVV,0d0, tmp1, nOO+nVV)
   Z1 = tmp1
-  call dgemm ('N', 'N', nOO+nVV,nOO,nOO, 1d0, Z2, nOO+nVV, O2, nOO,0d0, tmp2, nOO+nVV)
+  if(nOO > 0) call dgemm ('N', 'N', nOO+nVV,nOO,nOO, 1d0, Z2, nOO+nVV, O2, nOO,0d0, tmp2, nOO+nVV)
   Z2 = tmp2
 
 ! Define submatrices X1, Y1, X2, & Y2

src/utils/read_basis.f90

@@ -166,7 +166,7 @@ subroutine read_basis(nNuc,rNuc,nBas,nO,nV,nShell,TotAngMomShell,CenterShell,KSh
 
   close(unit=2)
 
-Calculate number of basis functions
+! Calculate number of basis functions
 
   nBas = 0
   do iShell=1,nShell