more changes in print

src/Parquet/GParquet.f90

@@ -1,4 +1,4 @@
-subroutine GParquet(max_it_1b,conv_1b,max_it_2b,conv_2b,nOrb,nC,nO,nV,nR,nS,eHF,ERI)
+subroutine GParquet(ENuc,max_it_1b,conv_1b,max_it_2b,conv_2b,nOrb,nC,nO,nV,nR,nS,eGHF,eHF,ERI)
 
 ! Parquet approximation based on restricted orbitals
 
@@ -15,6 +15,8 @@ subroutine GParquet(max_it_1b,conv_1b,max_it_2b,conv_2b,nOrb,nC,nO,nV,nR,nS,eHF,
   
 ! Input variables
 
+  double precision,intent(in)   :: ENuc
+  double precision,intent(in)   :: EGHF
   integer,intent(in)            :: max_it_1b,max_it_2b
   double precision,intent(in)   :: conv_1b,conv_2b
   integer,intent(in)            :: nOrb,nC,nO,nV,nR,nS
@@ -34,12 +36,13 @@ subroutine GParquet(max_it_1b,conv_1b,max_it_2b,conv_2b,nOrb,nC,nO,nV,nR,nS,eHF,
   integer                       :: nOO,nVV
 
   ! eh BSE
-  double precision              :: EcRPA
+  double precision              :: Ec_eh
   double precision,allocatable  :: Aph(:,:), Bph(:,:)
   double precision,allocatable  :: XpY(:,:), XmY(:,:)
   double precision,allocatable  :: eh_Om(:), old_eh_Om(:)
   double precision,allocatable  :: eh_Gam_A(:,:),eh_Gam_B(:,:)
   ! pp BSE
+  double precision              :: Ec_pp
   double precision,allocatable  :: Bpp(:,:), Cpp(:,:), Dpp(:,:)
   double precision,allocatable  :: X1(:,:),Y1(:,:)
   double precision,allocatable  :: ee_Om(:), old_ee_Om(:)
@@ -207,7 +210,7 @@ subroutine GParquet(max_it_1b,conv_1b,max_it_2b,conv_2b,nOrb,nC,nO,nV,nR,nS,eHF,
       Aph(:,:) = Aph(:,:) + eh_Gam_A(:,:)
       Bph(:,:) = Bph(:,:) + eh_Gam_B(:,:) 
       
-      call phGLR(TDA,nS,Aph,Bph,EcRPA,eh_Om,XpY,XmY)
+      call phGLR(TDA,nS,Aph,Bph,Ec_eh,eh_Om,XpY,XmY)
 
       call wall_time(end_t)
 
@@ -260,7 +263,7 @@ subroutine GParquet(max_it_1b,conv_1b,max_it_2b,conv_2b,nOrb,nC,nO,nV,nR,nS,eHF,
       Cpp(:,:) = Cpp(:,:) + pp_Gam_C(:,:)
       Dpp(:,:) = Dpp(:,:) + pp_Gam_D(:,:)
       
-      call ppGLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,ee_Om,X1,Y1,hh_Om,X2,Y2,EcRPA)
+      call ppGLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,ee_Om,X1,Y1,hh_Om,X2,Y2,Ec_pp)
       call wall_time(end_t)
       t = end_t - start_t
 
@@ -495,7 +498,7 @@ subroutine GParquet(max_it_1b,conv_1b,max_it_2b,conv_2b,nOrb,nC,nO,nV,nR,nS,eHF,
 
     ! Print for one-body part
 
-    call print_parquet_1b(nOrb,nO,eHF,SigC,eQP,Z,n_it_1b,err_1b,0d0,0d0,0d0)
+    call print_parquet_1b(nOrb,nO,eHF,SigC,eQP,Z,n_it_1b,err_1b,ENuc,EGHF,EcGM,Ec_eh,Ec_pp)
 
     deallocate(eQPlin,Z,SigC)
 

src/Parquet/print_parquet_1b.f90

@@ -1,4 +1,4 @@
-subroutine print_parquet_1b(nOrb,nO,eHF,SigC,eQP,Z,n_it_1b,err_1b,ENuc,ERHF,Ec)
+subroutine print_parquet_1b(nOrb,nO,eHF,SigC,eQP,Z,n_it_1b,err_1b,ENuc,EGHF,EcGM,Ec_eh,Ec_pp)
 
 ! Print one-electron energies and other stuff for G0F2
 
@@ -14,8 +14,10 @@ subroutine print_parquet_1b(nOrb,nO,eHF,SigC,eQP,Z,n_it_1b,err_1b,ENuc,ERHF,Ec)
   integer,intent(in)                 :: n_it_1b
   double precision,intent(in)        :: err_1b
   double precision,intent(in)        :: ENuc
-  double precision,intent(in)        :: ERHF
+  double precision,intent(in)        :: EGHF
-  double precision,intent(in)        :: Ec
+  double precision,intent(in)        :: EcGM
+  double precision,intent(in)        :: Ec_eh
+  double precision,intent(in)        :: Ec_pp
 
   integer                            :: p
   integer                            :: HOMO
@@ -50,8 +52,12 @@ subroutine print_parquet_1b(nOrb,nO,eHF,SigC,eQP,Z,n_it_1b,err_1b,ENuc,ERHF,Ec)
   write(*,'(2X,A60,F15.6,A3)') 'Parquet LUMO    energy = ',eQP(LUMO)*HaToeV,' eV'
   write(*,'(2X,A60,F15.6,A3)') 'Parquet HOMO-LUMO gap  = ',Gap*HaToeV,' eV'
   write(*,*)'-------------------------------------------------------------------------------'
-  write(*,'(2X,A60,F15.6,A3)') 'Parquet total       energy = ',ENuc + ERHF + Ec,' au'
+  write(*,'(2X,A60,F15.6,A3)') '     Parquet total       energy = ',ENuc + EGHF + EcGM,' au'
-  write(*,'(2X,A60,F15.6,A3)') 'Parquet correlation energy = ',Ec,' au'
+  write(*,'(2X,A60,F15.6,A3)') '     Parquet correlation energy = ',EcGM,' au'
+  write(*,*)'-------------------------------------------------------------------------------'
+  write(*,'(2X,A60,F15.6,A3)') '     eh-RPA  correlation energy = ',Ec_eh,' au'
+  write(*,'(2X,A60,F15.6,A3)') '     pp-RPA  correlation energy = ',Ec_pp,' au'
+  write(*,'(2X,A60,F15.6,A3)') '(eh+pp)-RPA  correlation energy = ',Ec_pp,' au'
   write(*,*)'-------------------------------------------------------------------------------'
   write(*,*)
 

src/QuAcK/GQuAcK.f90

@@ -8,7 +8,7 @@ subroutine GQuAcK(working_dir,dotest,doGHF,dostab,dosearch,doMP2,doMP3,doCCD,dop
                   maxSCF_GW,max_diis_GW,thresh_GW,TDA_W,lin_GW,reg_GW,eta_GW,                             &
                   maxSCF_GT,max_diis_GT,thresh_GT,TDA_T,lin_GT,reg_GT,eta_GT,                             &
                   dophBSE,dophBSE2,doppBSE,dBSE,dTDA,doACFDT,exchange_kernel,doXBS,                       &
-                  max_it_macro,conv_one_body,max_it_micro,conv_two_body)
+                  max_it_1b,conv_1b,max_it_2b,conv_2b)
 
   implicit none
   include 'parameters.h'
@@ -75,8 +75,8 @@ subroutine GQuAcK(working_dir,dotest,doGHF,dostab,dosearch,doMP2,doMP3,doCCD,dop
   logical,intent(in)            :: dophBSE,dophBSE2,doppBSE,dBSE,dTDA
   logical,intent(in)            :: doACFDT,exchange_kernel,doXBS
 
-  integer,intent(in)            :: max_it_macro,max_it_micro
+  integer,intent(in)            :: max_it_1b,max_it_2b
-  double precision,intent(in)   :: conv_one_body,conv_two_body
+  double precision,intent(in)   :: conv_1b,conv_2b
 
 ! Local variables
 
@@ -349,9 +349,8 @@ subroutine GQuAcK(working_dir,dotest,doGHF,dostab,dosearch,doMP2,doMP3,doCCD,dop
 
   if(doParquet) then
     call wall_time(start_Parquet)
-    call GParquet(max_it_macro,conv_one_body,max_it_micro,conv_two_body,   &
+    call GParquet(ENuc,max_it_1b,conv_1b,max_it_2b,conv_2b,   &
-         nBas2,nC,nO,nV,nR,nS, &
+         nBas2,nC,nO,nV,nR,nS,EGHF,eHF,ERI_MO)
-         eHF,ERI_MO)
     call wall_time(end_Parquet)
   
     t_Parquet = end_Parquet - start_Parquet