clean up unrestricted code for one electron

input/basis

@@ -1,33 +1,4 @@
-1   6
+1   3
-S   8
-  1   6665.0000000              0.0006920        
-  2   1000.0000000              0.0053290        
-  3    228.0000000              0.0270770        
-  4     64.7100000              0.1017180        
-  5     21.0600000              0.2747400        
-  6      7.4950000              0.4485640        
-  7      2.7970000              0.2850740        
-  8      0.5215000              0.0152040        
-S   8
-  1   6665.0000000             -0.0001460        
-  2   1000.0000000             -0.0011540        
-  3    228.0000000             -0.0057250        
-  4     64.7100000             -0.0233120        
-  5     21.0600000             -0.0639550        
-  6      7.4950000             -0.1499810        
-  7      2.7970000             -0.1272620        
-  8      0.5215000              0.5445290        
-S   1
-  1      0.1596000              1.0000000        
-P   3
-  1      9.4390000              0.0381090        
-  2      2.0020000              0.2094800        
-  3      0.5456000              0.5085570        
-P   1
-  1      0.1517000              1.0000000        
-D   1
-  1      0.5500000              1.0000000
-2   3
 S   3
   1     13.0100000              0.0196850        
   2      1.9620000              0.1379770        

input/methods

@@ -1,7 +1,7 @@
 # RHF UHF MOM
   F   T   F
 # MP2* MP3 MP2-F12
-  F   F   F
+  T   F   F
 # CCD CCSD CCSD(T) 
   F   F    F
 # drCCD rCCD lCCD pCCD
@@ -13,7 +13,7 @@
 # G0F2 evGF2 G0F3 evGF3
   F    F     F    F
 # G0W0* evGW* qsGW 
-  T    T    F
+  F    F    F
 # G0T0 evGT qsGT 
   F    F    F
 # MCMP2

input/molecule

@@ -1,5 +1,4 @@
 # nAt nEla nElb nCore nRyd
- 2   4     3   0     0
+ 1   1     0   0     0
 # Znuc   x            y           z
-  C     0.           0.         -0.16245872
+  H     0.           0.         0.
-  H     0.           0.         1.93436816

input/molecule.xyz

@@ -1,4 +1,3 @@
-  2
+  1
 
- C      0.0000000000    0.0000000000   -0.0859694585
+ H      0.0000000000    0.0000000000    0.0000000000
- H      0.0000000000    0.0000000000    1.0236236215

src/QuAcK/QuAcK.f90

@@ -802,9 +802,8 @@ program QuAcK
                  ENuc,EUHF,Hc,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb,ERI_MO_abab,PHF,cHF,eHF,eG0W0)
     else
 
-      call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA,       & 
+      call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet, &
-                dBSE,dTDA,evDyn,singlet,triplet,linGW,eta_GW, & 
+                linGW,eta_GW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,ERI_MO,PHF,cHF,eHF,eG0W0)
-                nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,ERI_MO,PHF,cHF,eHF,eG0W0)
 
     end if
 

src/QuAcK/UG0W0.f90

@@ -118,7 +118,7 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,ev
   call unrestricted_linear_response(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0, &
                                     eHF,ERI_aaaa,ERI_aabb,ERI_bbbb,ERI_abab,OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
 
-  if(print_W) call print_excitation('RPA@UHF',5,nS_sc,OmRPA)
+  if(print_W) call print_excitation('RPA@UHF     ',5,nS_sc,OmRPA)
 
 !----------------------!
 ! Excitation densities !

src/QuAcK/evUGW.f90

@@ -127,9 +127,8 @@ subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE
   nS_bb = nS(2)
   nS_sc = nS_aa + nS_bb
 
-  allocate(eGW(nBas,nspin),eOld(nBas,nspin),Z(nBas,nspin),SigC(nBas,nspin),OmRPA(nS_sc), &
+  allocate(eGW(nBas,nspin),eOld(nBas,nspin),Z(nBas,nspin),SigC(nBas,nspin),OmRPA(nS_sc),XpY_RPA(nS_sc,nS_sc), &
-           XpY_RPA(nS_sc,nS_sc),XmY_RPA(nS_sc,nS_sc),rho_RPA(nBas,nBas,nS_sc,nspin),     & 
+           XmY_RPA(nS_sc,nS_sc),rho_RPA(nBas,nBas,nS_sc,nspin),error_diis(nBas,max_diis,nspin),e_diis(nBas,max_diis,nspin))
-           error_diis(nBas,max_diis,nspin),e_diis(nBas,max_diis,nspin))
 
 ! Initialization
 

src/QuAcK/print_UG0W0.f90

@@ -16,15 +16,24 @@ subroutine print_UG0W0(nBas,nO,e,ENuc,EHF,SigC,Z,eGW,EcRPA)
   double precision,intent(in)        :: eGW(nBas,nspin)
 
   integer                            :: p
-  double precision                   :: HOMO
+  integer                            :: ispin
-  double precision                   :: LUMO
+  double precision                   :: HOMO(nspin)
-  double precision                   :: Gap
+  double precision                   :: LUMO(nspin)
+  double precision                   :: Gap(nspin)
 
 ! HOMO and LUMO
 
-  HOMO = max(eGW(nO(1),1),eGW(nO(2),2))
+  do ispin=1,nspin
-  LUMO = min(eGW(nO(1)+1,1),eGW(nO(2)+1,2))
+    if(nO(ispin) > 0) then
-  Gap = LUMO - HOMO
+      HOMO(ispin) = eGW(nO(ispin),ispin)
+      LUMO(ispin) = eGW(nO(ispin)+1,ispin)
+      Gap(ispin)  = LUMO(ispin) - HOMO(ispin)
+    else
+      HOMO(ispin) = 0d0
+      LUMO(ispin) = e(1,ispin)
+      Gap(ispin)  = 0d0
+    end if
+  end do
 
 ! Dump results
 
@@ -34,7 +43,7 @@ subroutine print_UG0W0(nBas,nO,e,ENuc,EHF,SigC,Z,eGW,EcRPA)
   write(*,*)'-------------------------------------------------------------------------------& 
               -------------------------------------------------'
   write(*,'(A1,A3,A1,A30,A1,A30,A1,A30,A1,A30,A1)') &
-            '|',' ','|','e_HF          ','|','Sig_c          ','|','Z          ','|','e_QP          ','|'
+            '|',' ','|','e_HF            ','|','Sig_c            ','|','Z            ','|','e_QP            ','|'
   write(*,'(A1,A3,A1,2A15,A1,2A15,A1,2A15,A1,2A15,A1)') &
             '|','#','|','up     ','dw     ','|','up     ','dw     ','|','up     ','dw     ','|','up     ','dw     ','|'
   write(*,*)'-------------------------------------------------------------------------------& 
@@ -48,9 +57,9 @@ subroutine print_UG0W0(nBas,nO,e,ENuc,EHF,SigC,Z,eGW,EcRPA)
 
   write(*,*)'-------------------------------------------------------------------------------& 
               -------------------------------------------------'
-  write(*,'(2X,A30,F15.6)') 'G0W0 HOMO      energy (eV):',HOMO*HaToeV
+  write(*,'(2X,A30,F15.6)') 'G0W0 HOMO      energy (eV):',maxval(HOMO(:))*HaToeV
-  write(*,'(2X,A30,F15.6)') 'G0W0 LUMO      energy (eV):',LUMO*HaToeV
+  write(*,'(2X,A30,F15.6)') 'G0W0 LUMO      energy (eV):',minval(LUMO(:))*HaToeV
-  write(*,'(2X,A30,F15.6)') 'G0W0 HOMO-LUMO gap    (eV):',Gap*HaToeV
+  write(*,'(2X,A30,F15.6)') 'G0W0 HOMO-LUMO gap    (eV):',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV
   write(*,*)'-------------------------------------------------------------------------------& 
               -------------------------------------------------'
   write(*,'(2X,A30,F15.6)') 'RPA@G0W0 total energy       =',ENuc + EHF + EcRPA

src/QuAcK/print_UHF.f90

@@ -16,18 +16,24 @@ subroutine print_UHF(nBas,nO,e,c,ENuc,ET,EV,EJ,Ex,EUHF)
   double precision,intent(in)        :: Ex(nspin)
   double precision,intent(in)        :: EUHF
 
-  integer                            :: HOMO(nspin)
+  integer                            :: ispin
-  integer                            :: LUMO(nspin)
+  double precision                   :: HOMO(nspin)
+  double precision                   :: LUMO(nspin)
   double precision                   :: Gap(nspin)
 
 ! HOMO and LUMO
 
-  HOMO(:) = nO(:)
+  do ispin=1,nspin
-
+    if(nO(ispin) > 0) then 
-  LUMO(:) = HOMO(:) + 1
+      HOMO(ispin) = e(nO(ispin),ispin)
-
+      LUMO(ispin) = e(nO(ispin)+1,ispin)
-  Gap(1) = e(LUMO(1),1) - e(HOMO(1),1)
+      Gap(ispin)  = LUMO(ispin) - HOMO(ispin)
-  Gap(2) = e(LUMO(2),2) - e(HOMO(2),2)
+    else
+      HOMO(ispin) = 0d0
+      LUMO(ispin) = e(1,ispin)
+      Gap(ispin)  = 0d0
+    end if
+  end do
 
 ! Dump results
 
@@ -62,12 +68,12 @@ subroutine print_UHF(nBas,nO,e,c,ENuc,ET,EV,EJ,Ex,EUHF)
   write(*,'(A40,1X,F16.10,A3)') ' Nuclear      repulsion: ',ENuc,' au'
   write(*,'(A40,1X,F16.10,A3)') ' UHF             energy: ',EUHF + ENuc,' au'
   write(*,'(A60)')              '-------------------------------------------------'
-  write(*,'(A40,F13.6,A3)')     ' UHF HOMO a    energy:',e(HOMO(1),1)*HatoeV,' eV'
+  write(*,'(A40,F13.6,A3)')     ' UHF HOMO a    energy:',HOMO(1)*HatoeV,' eV'
-  write(*,'(A40,F13.6,A3)')     ' UHF LUMO a    energy:',e(LUMO(1),1)*HatoeV,' eV'
+  write(*,'(A40,F13.6,A3)')     ' UHF LUMO a    energy:',LUMO(1)*HatoeV,' eV'
   write(*,'(A40,F13.6,A3)')     ' UHF HOMOa-LUMOa  gap:',Gap(1)*HatoeV,' eV'
   write(*,'(A60)')              '-------------------------------------------------'
-  write(*,'(A40,F13.6,A3)')     ' UHF HOMO b    energy:',e(HOMO(2),2)*HatoeV,' eV'
+  write(*,'(A40,F13.6,A3)')     ' UHF HOMO b    energy:',HOMO(2)*HatoeV,' eV'
-  write(*,'(A40,F13.6,A3)')     ' UHF LUMO b    energy:',e(LUMO(2),2)*HatoeV,' eV'
+  write(*,'(A40,F13.6,A3)')     ' UHF LUMO b    energy:',LUMO(2)*HatoeV,' eV'
   write(*,'(A40,F13.6,A3)')     ' UHF HOMOb-LUMOb gap :',Gap(2)*HatoeV,' eV'
   write(*,'(A60)')              '-------------------------------------------------'
   write(*,*)

src/QuAcK/print_evUGW.f90

@@ -18,15 +18,24 @@ subroutine print_evUGW(nBas,nO,nSCF,Conv,e,ENuc,EHF,SigC,Z,eGW,EcRPA)
   double precision,intent(in)        :: eGW(nBas,nspin)
 
   integer                            :: p
-  double precision                   :: HOMO
+  integer                            :: ispin
-  double precision                   :: LUMO
+  double precision                   :: HOMO(nspin)
-  double precision                   :: Gap
+  double precision                   :: LUMO(nspin)
+  double precision                   :: Gap(nspin)
 
 ! HOMO and LUMO
 
-  HOMO = max(eGW(nO(1),1),eGW(nO(2),2))
+  do ispin=1,nspin
-  LUMO = min(eGW(nO(1)+1,1),eGW(nO(2)+1,2))
+    if(nO(ispin) > 0) then
-  Gap = LUMO - HOMO
+      HOMO(ispin) = eGW(nO(ispin),ispin)
+      LUMO(ispin) = eGW(nO(ispin)+1,ispin)
+      Gap(ispin)  = LUMO(ispin) - HOMO(ispin)
+    else
+      HOMO(ispin) = 0d0
+      LUMO(ispin) = e(1,ispin)
+      Gap(ispin)  = 0d0
+    end if
+  end do
 
 ! Dump results
 
@@ -40,7 +49,7 @@ subroutine print_evUGW(nBas,nO,nSCF,Conv,e,ENuc,EHF,SigC,Z,eGW,EcRPA)
   write(*,*)'-------------------------------------------------------------------------------& 
               -------------------------------------------------'
   write(*,'(A1,A3,A1,A30,A1,A30,A1,A30,A1,A30,A1)') &
-            '|',' ','|','e_HF          ','|','Sig_c          ','|','Z          ','|','e_QP          ','|'
+            '|',' ','|','e_HF            ','|','Sig_c            ','|','Z            ','|','e_QP            ','|'
   write(*,'(A1,A3,A1,2A15,A1,2A15,A1,2A15,A1,2A15,A1)') &
             '|','#','|','up     ','dw     ','|','up     ','dw     ','|','up     ','dw     ','|','up     ','dw     ','|'
   write(*,*)'-------------------------------------------------------------------------------& 
@@ -58,9 +67,9 @@ subroutine print_evUGW(nBas,nO,nSCF,Conv,e,ENuc,EHF,SigC,Z,eGW,EcRPA)
   write(*,'(2X,A14,F15.5)')'Convergence = ',Conv
   write(*,*)'-------------------------------------------------------------------------------& 
               -------------------------------------------------'
-  write(*,'(2X,A30,F15.6)') 'evGW HOMO      energy (eV):',HOMO*HaToeV
+  write(*,'(2X,A30,F15.6)') 'evGW HOMO      energy (eV):',maxval(HOMO(:))*HaToeV
-  write(*,'(2X,A30,F15.6)') 'evGW LUMO      energy (eV):',LUMO*HaToeV
+  write(*,'(2X,A30,F15.6)') 'evGW LUMO      energy (eV):',minval(LUMO(:))*HaToeV
-  write(*,'(2X,A30,F15.6)') 'evGW HOMO-LUMO gap    (eV):',Gap*HaToeV
+  write(*,'(2X,A30,F15.6)') 'evGW HOMO-LUMO gap    (eV):',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV
   write(*,*)'-------------------------------------------------------------------------------& 
               -------------------------------------------------'
   write(*,'(2X,A30,F15.6)') 'RPA@evGW total energy       =',ENuc + EHF + EcRPA

src/QuAcK/print_excitation.f90

@@ -7,7 +7,7 @@ subroutine print_excitation(method,ispin,nS,Omega)
 
 ! Input variables
 
-  character*12,intent(in)             :: method
+  character*12,intent(in)            :: method
   integer,intent(in)                 :: ispin,nS
   double precision,intent(in)        :: Omega(nS)