working on qsUGF2

input/methods

@@ -1,7 +1,7 @@
 # RHF UHF KS  MOM
-  T   F   F   F
+  F   T   F   F
 # MP2* MP3 MP2-F12
-  T   F   F
+  F   F   F
 # CCD DCD CCSD CCSD(T) 
   F   F   F    F
 # drCCD rCCD lCCD pCCD
@@ -10,10 +10,10 @@
   F    F      F   F    
 # RPA* RPAx* ppRPA 
   F   F    F    
-# G0F2 evGF2 qsGF2 G0F3 evGF3
+# G0F2 evGF2 qsGF2* G0F3 evGF3
-  F    F     F     F    F
+  F    F     T      F    F
 # G0W0* evGW* qsGW*
-  F    F    T
+  F    F    F
 # G0T0 evGT qsGT 
   F    F    F
 # MCMP2

src/GF/print_qsGF2.f90

@@ -1,4 +1,5 @@
-subroutine print_qsGF2(nBas,nO,nSCF,Conv,thresh,eHF,eGF2,c,ENuc,P,T,V,J,K,F,SigC,Z,EqsGF2,Ec,dipole)
+subroutine print_qsGF2(nBas,nO,nSCF,Conv,thresh,eHF,eGF2,c,P,T,V,J,K,F,SigC,Z, & 
+                       ENuc,ET,EV,EJ,Ex,Ec,EqsGF2,dipole)
 
 ! Print one-electron energies and other stuff for qsGF2
 
@@ -20,40 +21,35 @@ subroutine print_qsGF2(nBas,nO,nSCF,Conv,thresh,eHF,eGF2,c,ENuc,P,T,V,J,K,F,SigC
   double precision,intent(in)        :: T(nBas,nBas),V(nBas,nBas)
   double precision,intent(in)        :: J(nBas,nBas),K(nBas,nBas),F(nBas,nBas)
   double precision,intent(in)        :: Z(nBas),SigC(nBas,nBas)
+  double precision,intent(in)        :: ET
+  double precision,intent(in)        :: EV
+  double precision,intent(in)        :: EJ
+  double precision,intent(in)        :: Ex
   double precision,intent(in)        :: Ec
+  double precision,intent(in)        :: EqsGF2
   double precision,intent(in)        :: dipole(ncart)
 
 ! Local variables
 
   integer                            :: q,ixyz,HOMO,LUMO
-  double precision                   :: Gap,ET,EV,EJ,Ex
+  double precision                   :: Gap
   double precision,external          :: trace_matrix
 
 ! Output variables
 
-  double precision,intent(out)       :: EqsGF2
-
 ! HOMO and LUMO
 
   HOMO = nO
   LUMO = HOMO + 1
   Gap = eGF2(LUMO)-eGF2(HOMO)
 
-! Compute energies
-
-  ET = trace_matrix(nBas,matmul(P,T))
-  EV = trace_matrix(nBas,matmul(P,V))
-  EJ = 0.5d0*trace_matrix(nBas,matmul(P,J))
-  Ex = 0.25d0*trace_matrix(nBas,matmul(P,K))
-  EqsGF2 = ET + EV + EJ + Ex
-
 ! Dump results
 
   write(*,*)'-------------------------------------------------------------------------------'
   if(nSCF < 10) then
-    write(*,'(1X,A21,I1,A1,I1,A12)')'  Self-consistent qsG',nSCF,'W',nSCF,' calculation'
+    write(*,'(1X,A21,I1,A2,A12)')'  Self-consistent qsG',nSCF,'F2',' calculation'
   else
-    write(*,'(1X,A21,I2,A1,I2,A12)')'  Self-consistent qsG',nSCF,'W',nSCF,' calculation'
+    write(*,'(1X,A21,I2,A2,A12)')'  Self-consistent qsG',nSCF,'F2',' calculation'
   endif
   write(*,*)'-------------------------------------------------------------------------------'
   write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X)') &

src/GF/print_qsUGF2.f90

@@ -69,9 +69,9 @@ subroutine print_qsUGF2(nBas,nO,nSCF,Conv,thresh,eHF,eGF2,cGF2,PGF2,Ov,T,V,J,K,
   write(*,*)'-------------------------------------------------------------------------------& 
               -------------------------------------------------'
   if(nSCF < 10) then
-    write(*,'(1X,A21,I1,A1,I1,A12)')'  Self-consistent qsG',nSCF,'W',nSCF,' calculation'
+    write(*,'(1X,A21,I1,A2,A12)')'  Self-consistent qsG',nSCF,'F2',' calculation'
   else
-    write(*,'(1X,A21,I2,A1,I2,A12)')'  Self-consistent qsG',nSCF,'W',nSCF,' calculation'
+    write(*,'(1X,A21,I2,A2,A12)')'  Self-consistent qsG',nSCF,'F2',' calculation'
   endif
   write(*,*)'-------------------------------------------------------------------------------& 
               -------------------------------------------------'

src/GF/qsGF2.f90

@@ -52,6 +52,10 @@ subroutine qsGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,
   double precision              :: rcond
   double precision,external     :: trace_matrix
   double precision              :: dipole(ncart)
+  double precision              :: ET
+  double precision              :: EV
+  double precision              :: EJ
+  double precision              :: Ex
   double precision              :: Ec
   double precision              :: EcBSE(nspin)
 
@@ -175,11 +179,41 @@ subroutine qsGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,
 
     P(:,:) = 2d0*matmul(c(:,1:nO),transpose(c(:,1:nO)))
 
-    ! Print results
+    !------------------------------------------------------------------------
+    !   Compute total energy
+    !------------------------------------------------------------------------
+
+    ! Kinetic energy
+
+    ET = trace_matrix(nBas,matmul(P,T))
+
+    ! Potential energy
+
+    EV = trace_matrix(nBas,matmul(P,V))
+
+    ! Coulomb energy
+
+    EJ = 0.5d0*trace_matrix(nBas,matmul(P,J))
+
+    ! Exchange energy
+
+    Ex = -0.25d0*trace_matrix(nBas,matmul(P,K))
+
+    ! Total energy
+
+    EqsGF2 = ET + EV + EJ + Ex
+
+    ! Correlation energy
+
+    call MP2(nBas,nC,nO,nV,nR,ERI_MO,ENuc,EqsGF2,eGF2,Ec)
+
+    !------------------------------------------------------------------------
+    ! Print results
+    !------------------------------------------------------------------------
 
-    call MP2(nBas,nC,nO,nV,nR,ERI_MO,ENuc,EHF,eGF2,Ec)
     call dipole_moment(nBas,P,nNuc,ZNuc,rNuc,dipole_int_AO,dipole)
-    call print_qsGF2(nBas,nO,nSCF,Conv,thresh,eHF,eGF2,c,ENuc,P,T,V,J,K,F,SigCp,Z,EqsGF2,Ec,dipole)
+    call print_qsGF2(nBas,nO,nSCF,Conv,thresh,eHF,eGF2,c,P,T,V,J,K,F,SigCp,Z, & 
+                     ENuc,ET,EV,EJ,Ex,Ec,EqsGF2,dipole)
 
   enddo
 !------------------------------------------------------------------------

src/GF/qsUGF2.f90

@@ -268,14 +268,14 @@ subroutine qsUGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,
       Ex(is) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,is),K(:,:,is)))
     end do
 
-    ! Correlation energy
-
-    call UMP2(nBas,nC,nO,nV,nR,ERI_aaaa,ERI_aabb,ERI_bbbb,ENuc,EHF,eGF2,Ec)
-
     ! Total energy
 
     EqsGF2 = sum(ET(:)) + sum(EV(:)) + sum(EJ(:)) + sum(Ex(:))
 
+    ! Correlation energy
+
+    call UMP2(nBas,nC,nO,nV,nR,ERI_aaaa,ERI_aabb,ERI_bbbb,ENuc,EqsGF2,eGF2,Ec)
+
     !------------------------------------------------------------------------
     ! Print results
     !------------------------------------------------------------------------

src/QuAcK/QuAcK.f90

@@ -848,8 +848,18 @@ program QuAcK
 
     call cpu_time(start_GF2)
 
-    call qsGF2(maxSCF_GF,thresh_GF,n_diis_GF,BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta_GF,nNuc,ZNuc,rNuc,ENuc, & 
+    if(unrestricted) then
-               nBas,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
+
+      call qsUGF2(maxSCF_GF,thresh_GF,n_diis_GF,BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta_GF, &
+                  nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EUHF,S,X,T,V,Hc,ERI_AO,                        & 
+                  ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,eHF)
+
+    else
+
+      call qsGF2(maxSCF_GF,thresh_GF,n_diis_GF,BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta_GF,nNuc,ZNuc,rNuc,ENuc, & 
+                 nBas,nC,nO,nV,nR,nS,ERHF,S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
+
+    end if
 
     call cpu_time(end_GF2)