problem with rcond in DIIS fixed

src/GF/evGF2.f90

@@ -70,6 +70,7 @@ subroutine evGF2(BSE,TDA,dBSE,dTDA,evDyn,maxSCF,thresh,max_diis,singlet,triplet,
   error_diis(:,:) = 0d0
   eGF2(:)         = eHF(:)
   eOld(:)         = eHF(:)
+  rcond           = 0d0
 
 !------------------------------------------------------------------------
 ! Main SCF loop

src/GF/evUGF2.f90

@@ -102,6 +102,7 @@ subroutine evUGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,
   eGF2(:,:)         = eHF(:,:)
   eOld(:,:)         = eHF(:,:)
   Z(:,:)            = 1d0
+  rcond(:)          = 0d0
 
 !------------------------------------------------------------------------
 ! Main loop

src/GF/qsGF2.f90

@@ -121,7 +121,7 @@ subroutine qsGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,
   c(:,:)          = cHF(:,:)
   F_diis(:,:)     = 0d0
   error_diis(:,:) = 0d0
-  rcond           = 1d0
+  rcond           = 0d0
 
 !------------------------------------------------------------------------
 ! Main loop

src/GF/qsUGF2.f90

@@ -135,7 +135,7 @@ subroutine qsUGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,
   c(:,:,:)          = cHF(:,:,:)
   F_diis(:,:,:)     = 0d0
   error_diis(:,:,:) = 0d0
-  rcond             = 1d0
+  rcond(:)          = 0d0
 
 !------------------------------------------------------------------------
 ! Main loop

src/GT/evGT.f90

@@ -118,6 +118,7 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
   eGT(:)          = eG0T0(:)
   eOld(:)         = eGT(:)
   Z(:)            = 1d0
+  rcond           = 0d0
 
 !------------------------------------------------------------------------
 ! Main loop

src/GT/qsGT.f90

@@ -160,7 +160,7 @@ subroutine qsGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T,T
   c(:,:)          = cHF(:,:)
   F_diis(:,:)     = 0d0
   error_diis(:,:) = 0d0
-  rcond           = 1d0
+  rcond           = 0d0
 
 !------------------------------------------------------------------------
 ! Main loop

src/GW/evGW.f90

@@ -139,6 +139,7 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
   eGW(:)          = eG0W0(:)
   eOld(:)         = eGW(:)
   Z(:)            = 1d0
+  rcond           = 0d0
 
 !------------------------------------------------------------------------
 ! Main loop

src/GW/evUGW.f90

@@ -153,6 +153,7 @@ subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE
   eGW(:,:)          = eG0W0(:,:)
   eOld(:,:)         = eGW(:,:)
   Z(:,:)            = 1d0
+  rcond(:)          = 0d0
 
 !------------------------------------------------------------------------
 ! Main loop

src/GW/print_qsUGW.f90

@@ -1,4 +1,4 @@
-subroutine print_qsUGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,cGW,PGW,Ov,T,V,J,K, & 
+subroutine print_qsUGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,cGW,Ov, & 
                        ENuc,ET,EV,EJ,Ex,EcGM,EcRPA,EqsGW,SigC,Z,dipole)
 
 ! Print one-electron energies and other stuff for qsUGW
@@ -24,12 +24,7 @@ subroutine print_qsUGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,cGW,PGW,Ov,T,V,J,K, &
   double precision,intent(in)        :: eHF(nBas,nspin)
   double precision,intent(in)        :: eGW(nBas,nspin)
   double precision,intent(in)        :: cGW(nBas,nBas,nspin)
-  double precision,intent(in)        :: PGW(nBas,nBas,nspin)
   double precision,intent(in)        :: Ov(nBas,nBas)
-  double precision,intent(in)        :: T(nBas,nBas)
-  double precision,intent(in)        :: V(nBas,nBas)
-  double precision,intent(in)        :: J(nBas,nBas,nspin)
-  double precision,intent(in)        :: K(nBas,nBas,nspin)
   double precision,intent(in)        :: SigC(nBas,nBas,nspin)
   double precision,intent(in)        :: Z(nBas,nspin)
   double precision,intent(in)        :: dipole(ncart)

src/GW/qsGW.f90

@@ -153,7 +153,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
   c(:,:)          = cHF(:,:)
   F_diis(:,:)     = 0d0
   error_diis(:,:) = 0d0
-  rcond           = 1d0
+  rcond           = 0d0
 
 !------------------------------------------------------------------------
 ! Main loop

src/GW/qsUGW.f90

@@ -166,7 +166,7 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE
   c(:,:,:)          = cHF(:,:,:)
   F_diis(:,:,:)     = 0d0
   error_diis(:,:,:) = 0d0
-  rcond             = 1d0
+  rcond(:)          = 0d0
 
 !------------------------------------------------------------------------
 ! Main loop
@@ -366,7 +366,7 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE
     !------------------------------------------------------------------------
 
     call dipole_moment(nBas,P(:,:,1)+P(:,:,2),nNuc,ZNuc,rNuc,dipole_int_AO,dipole)
-    call print_qsUGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,P,S,T,V,J,K,ENuc,ET,EV,EJ,Ex,EcGM,EcRPA,EqsGW,SigCp,Z,dipole)
+    call print_qsUGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,S,ENuc,ET,EV,EJ,Ex,EcGM,EcRPA,EqsGW,SigCp,Z,dipole)
 
   enddo
 !------------------------------------------------------------------------

src/HF/RHF.f90

@@ -94,6 +94,7 @@ subroutine RHF(maxSCF,thresh,max_diis,guess_type,nNuc,ZNuc,rNuc,ENuc,nBas,nO,S,T
   error_diis(:,:) = 0d0
   Conv = 1d0
   nSCF = 0
+  rcond = 0d0
 
 !------------------------------------------------------------------------
 ! Main SCF loop

src/QuAcK/read_methods.f90

@@ -30,7 +30,7 @@ subroutine read_methods(doRHF,doUHF,doKS,doMOM,            &
 
 ! Local variables
 
-  character(len=1)              :: answer1,answer2,answer3,answer4,answer5,answer6,answer7
+  character(len=1)              :: answer1,answer2,answer3,answer4,answer5
 
 ! Open file with method specification