modifs HF prints

input/methods

@@ -1,5 +1,5 @@
 # RHF UHF GHF ROHF 
-  F   T   F   F   
+  F   F   T   F   
 # MP2 MP3 
   F   F   
 # CCD pCCD DCD CCSD CCSD(T) 
@@ -13,6 +13,6 @@
 # G0F2 evGF2 qsGF2 G0F3 evGF3
   F    F     F     F    F
 # G0W0 evGW qsGW SRG-qsGW ufG0W0 ufGW
-  F    F    F    F        F      F
+  T    F    F    F        F      F
 # G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh
   F      F      F      F      F      F

input/options

@@ -1,5 +1,5 @@
 # HF: maxSCF thresh  DIIS guess mix   shift stab search
-      10000  0.00001  5     1    0.0   1.0    F    T
+      10000  0.0000001  5     2    0.0   0.0    T    T
 # MP: reg
       F
 # CC: maxSCF thresh     DIIS

src/HF/RHF_search.f90

@@ -123,7 +123,7 @@ subroutine RHF_search(maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rN
     call phLR_A(ispin,.false.,nBas,nC,nO,nV,nR,nS,1d0,e,ERI_MO,Aph)
     call phLR_B(ispin,.false.,nBas,nC,nO,nV,nR,nS,1d0,ERI_MO,Bph)
  
-    AB(:,:) = Aph(:,:) - Bph(:,:)
+    AB(:,:) = Aph(:,:) + Bph(:,:)
  
     call diagonalize_matrix(nS,AB,Om)
     Om(:) = 2d0*Om(:)

src/HF/print_GHF.f90

@@ -39,6 +39,8 @@ subroutine print_GHF(nBas,nBas2,nO,e,C,P,ENuc,ET,EV,EJ,EK,EHF,dipole)
 
   double precision,external          :: trace_matrix
 
+  logical                            :: dump_orb = .false.
+
 ! HOMO and LUMO
 
   HOMO = nO
@@ -117,13 +119,15 @@ subroutine print_GHF(nBas,nBas2,nO,e,C,P,ENuc,ET,EV,EJ,EK,EHF,dipole)
 
 ! Print results
 
+  if(dump_orb) then
     write(*,'(A50)') '---------------------------------------'
-  write(*,'(A32)') 'MO coefficients'
+    write(*,'(A32)') ' GHF orbital coefficients'
     write(*,'(A50)') '---------------------------------------'
     call matout(nBas2,nBas2,c)
+  end if
   write(*,*)
   write(*,'(A50)') '---------------------------------------'
-  write(*,'(A32)') 'MO energies'
+  write(*,'(A32)') ' GHF orbital energies'
   write(*,'(A50)') '---------------------------------------'
   call matout(nBas2,1,e)
   write(*,*)

src/HF/print_RHF.f90

@@ -25,6 +25,9 @@ subroutine print_RHF(nBas,nO,eHF,cHF,ENuc,ET,EV,EJ,EK,ERHF,dipole)
   integer                            :: HOMO
   integer                            :: LUMO
   double precision                   :: Gap
+  double precision                   :: S,S2
+
+  logical                            :: dump_orb = .false.
 
 ! HOMO and LUMO
 
@@ -32,8 +35,10 @@ subroutine print_RHF(nBas,nO,eHF,cHF,ENuc,ET,EV,EJ,EK,ERHF,dipole)
   LUMO = HOMO + 1
   Gap = eHF(LUMO)-eHF(HOMO)
 
-! Dump results
+  S2 = 0d0
+  S  = 0d0
 
+! Dump results
 
   write(*,*)
   write(*,'(A50)')           '-----------------------------------------'
@@ -55,21 +60,26 @@ subroutine print_RHF(nBas,nO,eHF,cHF,ENuc,ET,EV,EJ,EK,ERHF,dipole)
   write(*,'(A32,1X,F16.6,A3)')  ' HF LUMO      energy: ',eHF(LUMO)*HaToeV,' eV'
   write(*,'(A32,1X,F16.6,A3)')  ' HF HOMO-LUMO gap   : ',Gap*HaToeV,' eV'
   write(*,'(A50)')           '-----------------------------------------'
+  write(*,'(A32,1X,F16.6)')     '  S                 :',2d0*S+ 1d0
+  write(*,'(A32,1X,F16.6)')     ' <S**2>             :',S2
+  write(*,'(A50)')           '-----------------------------------------'
   write(*,'(A35)')           ' Dipole moment (Debye)    '
   write(*,'(10X,4A10)')      'X','Y','Z','Tot.'
-  write(*,'(10X,4F10.6)')    (dipole(ixyz)*auToD,ixyz=1,ncart),norm2(dipole)*auToD
+  write(*,'(10X,4F10.4)')    (dipole(ixyz)*auToD,ixyz=1,ncart),norm2(dipole)*auToD
   write(*,'(A50)')           '-----------------------------------------'
   write(*,*)
 
 ! Print results
 
+  if(dump_orb) then 
     write(*,'(A50)') '---------------------------------------'
-  write(*,'(A32)') 'MO coefficients'
+    write(*,'(A32)') ' RHF orbital coefficients'
     write(*,'(A50)') '---------------------------------------'
     call matout(nBas,nBas,cHF)
+  end if
   write(*,*)
   write(*,'(A50)') '---------------------------------------'
-  write(*,'(A32)') 'MO energies'
+  write(*,'(A32)') ' RHF orbital energies'
   write(*,'(A50)') '---------------------------------------'
   call matout(nBas,1,eHF)
   write(*,*)

src/HF/print_UHF.f90

@@ -5,6 +5,8 @@ subroutine print_UHF(nBas,nO,Ov,e,c,ENuc,ET,EV,EJ,Ex,EUHF,dipole)
   implicit none
   include 'parameters.h'
 
+! Input variables
+
   integer,intent(in)                 :: nBas
   integer,intent(in)                 :: nO(nspin)
   double precision,intent(in)        :: Ov(nBas,nBas)
@@ -18,6 +20,8 @@ subroutine print_UHF(nBas,nO,Ov,e,c,ENuc,ET,EV,EJ,Ex,EUHF,dipole)
   double precision,intent(in)        :: EUHF
   double precision,intent(in)        :: dipole(ncart)
 
+! Local variables
+
   integer                            :: ixyz
   integer                            :: ispin
   double precision                   :: HOMO(nspin)
@@ -26,6 +30,8 @@ subroutine print_UHF(nBas,nO,Ov,e,c,ENuc,ET,EV,EJ,Ex,EUHF,dipole)
   double precision                   :: S_exact,S2_exact
   double precision                   :: S,S2
 
+  logical                            :: dump_orb = .false.
+
 ! HOMO and LUMO
 
   do ispin=1,nspin
@@ -97,12 +103,13 @@ subroutine print_UHF(nBas,nO,Ov,e,c,ENuc,ET,EV,EJ,Ex,EUHF,dipole)
   write(*,'(A60)')              '-------------------------------------------------'
   write(*,'(A45)')              ' Dipole moment (Debye)    '
   write(*,'(19X,4A10)')         'X','Y','Z','Tot.'
-  write(*,'(19X,4F10.6)')       (dipole(ixyz)*auToD,ixyz=1,ncart),norm2(dipole)*auToD
+  write(*,'(19X,4F10.4)')       (dipole(ixyz)*auToD,ixyz=1,ncart),norm2(dipole)*auToD
   write(*,'(A60)')              '-------------------------------------------------'
   write(*,*)
 
 ! Print results
 
+  if(dump_orb) then
     write(*,'(A50)') '-----------------------------------------'
     write(*,'(A50)') 'UHF spin-up   orbital coefficients '
     write(*,'(A50)') '-----------------------------------------'
@@ -112,6 +119,7 @@ subroutine print_UHF(nBas,nO,Ov,e,c,ENuc,ET,EV,EJ,Ex,EUHF,dipole)
     write(*,'(A50)') 'UHF spin-down orbital coefficients '
     write(*,'(A50)') '-----------------------------------------'
     call matout(nBas,nBas,c(:,:,2))
+  end if
   write(*,*)
   write(*,'(A50)') '---------------------------------------'
   write(*,'(A50)') ' UHF spin-up   orbital energies  '