add SRG files

src/GW/SRG_qsGW.f90

@@ -68,6 +68,7 @@ subroutine SRG_qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE
   double precision              :: EcGM
   double precision              :: Conv
   double precision              :: rcond
+  double precision              :: tao,tao1,tao2,tsrg,tsrg1,tsrg2,tlr,tlr1,tlr2,t1,t2,tt,tmo1,tmo2,tmo,tex,tex1,tex2
   double precision,external     :: trace_matrix
   double precision              :: dipole(ncart)
 
@@ -155,34 +156,63 @@ subroutine SRG_qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE
     nSCF = nSCF + 1
 
     ! Buid Coulomb matrix
-
+    call wall_time(t1)
     call Coulomb_matrix_AO_basis(nBas,P,ERI_AO,J)
 
     ! Compute exchange part of the self-energy 
 
     call exchange_matrix_AO_basis(nBas,P,ERI_AO,K)
+    call wall_time(t2)
+    tt=tt+t2-t1
 
     ! AO to MO transformation of two-electron integrals
 
-    call AOtoMO_integral_transform(1,1,1,1,nBas,c,ERI_AO,ERI_MO)
+     call wall_time(tao1)
+    
+     call AOtoMO_integral_transform(1,1,1,1,nBas,c,ERI_AO,ERI_MO)
+
+    call wall_time(tao2)
+
+    tao = tao + tao2 -tao1
 
     ! Compute linear response
 
-    call linear_response(ispin,.true.,TDA_W,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI_MO, &
+     call wall_time(tlr1)
-                         EcRPA,OmRPA,XpY_RPA,XmY_RPA)
+    
+     call linear_response(ispin,.true.,TDA_W,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI_MO, &
+         EcRPA,OmRPA,XpY_RPA,XmY_RPA)
+
+    call wall_time(tlr2)
+
+    tlr = tlr + tlr2 -tlr1
+
     if(print_W) call print_excitation('RPA@qsGW    ',ispin,nS,OmRPA)
 
     ! Compute correlation part of the self-energy 
 
+    call wall_time(tex1)
+    
     call excitation_density(nBas,nC,nO,nR,nS,ERI_MO,XpY_RPA,rho_RPA)
+
+    call wall_time(tex2)
+    tex=tex+tex2-tex1
+
+    call wall_time(tsrg1)
     call self_energy_correlation_SRG(eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,EcGM,SigC)
     call renormalization_factor_SRG(eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,Z)
 
+    call wall_time(tsrg2)
+
+    tsrg = tsrg + tsrg2 -tsrg1
+
+
     ! Make correlation self-energy Hermitian and transform it back to AO basis
 
+    call wall_time(tmo1)
     call MOtoAO_transform(nBas,S,c,SigC)
- 
+    call wall_time(tmo2)
-    ! Solve the quasi-particle equation
+    tmo = tmo + tmo2 - tmo1
+   ! Solve the quasi-particle equation
 
     F(:,:) = Hc(:,:) + J(:,:) + 0.5d0*K(:,:) + SigC(:,:)
 
@@ -262,7 +292,14 @@ subroutine SRG_qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE
 
     stop
 
-  endif
+ endif
+
+ print *, "Wall time for Fock and exchange build", tt
+ print *, "Wall Time for AO to MO", tao
+ print *, "Wall Time for LR", tlr
+ print *, "Wall Time for excitation density", tex
+ print *, "Wall Time for SRG", tsrg
+ print *, "Wall time MO to AO Sigma", tmo
 
 ! Deallocate memory
 

src/GW/self_energy_correlation_SRG.f90

@@ -23,7 +23,8 @@ subroutine self_energy_correlation_SRG(eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,EcGM,
   integer                       :: i,j,a,b
   integer                       :: p,q,r
   integer                       :: m
-  double precision              :: Dpim,Dqim,Dpam,Dqam
+  double precision     :: Dpim,Dqim,Dpam,Dqam
+  double precision     :: t1,t2
   
 ! Output variables
 
@@ -38,36 +39,59 @@ subroutine self_energy_correlation_SRG(eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,EcGM,
 ! SRG-GW self-energy !
 !--------------------!
 
-! Occupied part of the correlation self-energy
+  ! Occupied part of the correlation self-energy
 
+  call wall_time(t1)
 
-  do m=1,nS
+  !$OMP PARALLEL &
-    do i=nC+1,nO
+  !$OMP SHARED(SigC,rho,eta,nS,nC,nO,nBas,nR,e,Omega) &
-      do q=nC+1,nBas-nR
+  !$OMP PRIVATE(m,i,q,p,Dpim,Dqim) &
-        do p=nC+1,nBas-nR
+  !$OMP DEFAULT(NONE)
-          Dpim = e(p) - e(i) + Omega(m)
+  !$OMP DO
-          Dqim = e(q) - e(i) + Omega(m)
+  do q=nC+1,nBas-nR
-          SigC(p,q) = SigC(p,q) + 2d0*rho(p,i,m)*rho(q,i,m)*(1-exp(-eta*Dpim**2)*exp(-eta*Dqim**2)) &
+     do p=nC+1,nBas-nR
-               *(Dpim + Dqim)/(Dpim**2 + Dqim**2)
+        do m=1,nS
+           do i=nC+1,nO
+              Dpim = e(p) - e(i) + Omega(m)
+              Dqim = e(q) - e(i) + Omega(m)
+              SigC(p,q) = SigC(p,q) + 2d0*rho(p,i,m)*rho(q,i,m)*(1d0-dexp(-eta*Dpim*Dpim)*dexp(-eta*Dqim*Dqim)) &
+                   *(Dpim + Dqim)/(Dpim*Dpim + Dqim*Dqim)
+           end do
         end do
-      end do
+     end do
-    end do
   end do
+  !$OMP END DO
+  !$OMP END PARALLEL
+
+ call wall_time(t2)
+ print *, "first loop", (t2-t1)
 
 ! Virtual part of the correlation self-energy
 
-  do m=1,nS
+ call wall_time(t1)
-    do a=nO+1,nBas-nR
+ !$OMP PARALLEL &
-      do q=nC+1,nBas-nR
+ !$OMP SHARED(SigC,rho,eta,nS,nC,nO,nR,nBas,e,Omega) &
-        do p=nC+1,nBas-nR
+ !$OMP PRIVATE(m,a,q,p,Dpam,Dqam) &
-          Dpam = e(p) - e(a) - Omega(m)
+ !$OMP DEFAULT(NONE)
-          Dqam = e(q) - e(a) - Omega(m)
+ !$OMP DO
-          SigC(p,q) = SigC(p,q) + 2d0*rho(p,a,m)*rho(q,a,m)*(1-exp(-eta*Dpam**2)*exp(-eta*Dqam**2)) &
+ do q=nC+1,nBas-nR
-               *(Dpam + Dqam)/(Dpam**2 + Dqam**2)
+    do p=nC+1,nBas-nR
-        end do
+       do m=1,nS
-      end do
+          do a=nO+1,nBas-nR
+             Dpam = e(p) - e(a) - Omega(m)
+             Dqam = e(q) - e(a)- Omega(m)
+             SigC(p,q) = SigC(p,q) + 2d0*rho(p,a,m)*rho(q,a,m)*(1d0-exp(-eta*Dpam*Dpam)*exp(-eta*Dqam*Dqam)) &
+                  *(Dpam + Dqam)/(Dpam*Dpam + Dqam*Dqam)
+          end do
+       end do
     end do
-  end do
+ end do
+ !$OMP END DO
+ !$OMP END PARALLEL
+
+ call wall_time(t2)
+  print *, "second loop", (t2-t1)
+ 
 
 ! Galitskii-Migdal correlation energy
 

src/QuAcK/QuAcK.f90

@@ -155,7 +155,7 @@ program QuAcK
   
   doSph = .false.
 
-  call cpu_time(start_QuAcK)
+  call wall_time(start_QuAcK)
 
 ! Which calculations do you want to do?
 
@@ -228,7 +228,7 @@ program QuAcK
 
 ! Read integrals
 
-  call cpu_time(start_int)
+  call wall_time(start_int)
 
   if(doSph) then
 
@@ -241,11 +241,11 @@ program QuAcK
 
   end if
 
-  call cpu_time(end_int)
+  call wall_time(end_int)
 
     t_int = end_int - start_int
     write(*,*)
-    write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for reading integrals = ',t_int,' seconds'
+    write(*,'(A65,1X,F9.3,A8)') 'Total wall time for reading integrals = ',t_int,' seconds'
     write(*,*)
 
 ! Compute orthogonalization matrix
@@ -266,13 +266,13 @@ program QuAcK
      stop
    end if
 
-    call cpu_time(start_HF)
+    call wall_time(start_HF)
     call RHF(maxSCF_HF,thresh_HF,n_diis_HF,guess_type,level_shift,nNuc,ZNuc,rNuc,ENuc, &
              nBas,nO,S,T,V,Hc,F_AO,ERI_AO,dipole_int_AO,X,ERHF,eHF,cHF,PHF,Vxc)
-    call cpu_time(end_HF)
+    call wall_time(end_HF)
 
     t_HF = end_HF - start_HF
-    write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for RHF = ',t_HF,' seconds'
+    write(*,'(A65,1X,F9.3,A8)') 'Total wall time for RHF = ',t_HF,' seconds'
     write(*,*)
 
   end if
@@ -350,7 +350,7 @@ program QuAcK
 ! AO to MO integral transform for post-HF methods
 !------------------------------------------------------------------------
 
-  call cpu_time(start_AOtoMO)
+  call wall_time(start_AOtoMO)
 
   write(*,*)
   write(*,*) 'AO to MO transformation... Please be patient'
@@ -434,10 +434,10 @@ program QuAcK
 
   end if
 
-  call cpu_time(end_AOtoMO)
+  call wall_time(end_AOtoMO)
 
   t_AOtoMO = end_AOtoMO - start_AOtoMO
-  write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for AO to MO transformation = ',t_AOtoMO,' seconds'
+  write(*,'(A65,1X,F9.3,A8)') 'Total wall time for AO to MO transformation = ',t_AOtoMO,' seconds'
   write(*,*)
 
 !------------------------------------------------------------------------
@@ -1032,7 +1032,7 @@ program QuAcK
 
   if(doqsGW) then 
 
-    call cpu_time(start_qsGW)
+    call wall_time(start_qsGW)
 
     if(unrestricted) then 
     
@@ -1049,10 +1049,10 @@ program QuAcK
 
     end if
 
-    call cpu_time(end_qsGW)
+    call wall_time(end_qsGW)
 
     t_qsGW = end_qsGW - start_qsGW
-    write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for qsGW = ',t_qsGW,' seconds'
+    write(*,'(A65,1X,F9.3,A8)') 'Total wall time for qsGW = ',t_qsGW,' seconds'
     write(*,*)
 
   end if
@@ -1063,7 +1063,7 @@ program QuAcK
 
   if(doSRGqsGW) then 
 
-    call cpu_time(start_qsGW)
+    call wall_time(start_qsGW)
 
     if(unrestricted) then 
 
@@ -1077,10 +1077,10 @@ program QuAcK
 
     end if
 
-    call cpu_time(end_qsGW)
+    call wall_time(end_qsGW)
 
     t_qsGW = end_qsGW - start_qsGW
-    write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for qsGW = ',t_qsGW,' seconds'
+    write(*,'(A65,1X,F9.3,A8)') 'Total wall time for qsGW = ',t_qsGW,' seconds'
     write(*,*)
 
   end if
@@ -1240,10 +1240,10 @@ program QuAcK
 ! End of QuAcK
 !------------------------------------------------------------------------
 
-  call cpu_time(end_QuAcK)
+  call wall_time(end_QuAcK)
 
   t_QuAcK = end_QuAcK - start_QuAcK
-  write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for QuAcK = ',t_QuAcK,' seconds'
+  write(*,'(A65,1X,F9.3,A8)') 'Total wall time for QuAcK = ',t_QuAcK,' seconds'
   write(*,*)
 
 end program QuAcK