fix bug in pCC

input/methods

@@ -1,11 +1,11 @@
 # RHF UHF KS  MOM
-  F   T   F   F
+  T   F   F   F
 # MP2* MP3 MP2-F12
   F   F   F
 # CCD CCSD CCSD(T) 
   F   F    F
 # drCCD rCCD lCCD pCCD
-  F      F   F    F
+  F      F   F    T
 # CIS* CIS(D) CID CISD
   F    F      F   F    
 # RPA* RPAx* ppRPA 
@@ -13,7 +13,7 @@
 # G0F2 evGF2 G0F3 evGF3
   F    F     F    F
 # G0W0* evGW* qsGW*
-  F    F    T
+  F    F    F
 # G0T0 evGT qsGT 
   F    F    F
 # MCMP2

mol/h2.xyz

@@ -1,4 +1,4 @@
 2
 
 H 0.0 0.0 0.0
-H 0.0 0.0 3.0
+H 0.0 0.0 0.7

src/CC/form_delta_OV.f90

@@ -6,7 +6,10 @@ subroutine form_delta_OV(nC,nO,nV,nR,eO,eV,delta)
 
 ! Input variables
 
-  integer,intent(in)            :: nC,nO,nV,nR
+  integer,intent(in)            :: nC
+  integer,intent(in)            :: nO
+  integer,intent(in)            :: nV
+  integer,intent(in)            :: nR
   double precision,intent(in)   :: eO(nO-nC)
   double precision,intent(in)   :: eV(nV-nR)
 
@@ -16,7 +19,7 @@ subroutine form_delta_OV(nC,nO,nV,nR,eO,eV,delta)
 
 ! Output variables
 
-  double precision,intent(out)  :: delta(nO,nV)
+  double precision,intent(out)  :: delta(nO-nC,nV-nR)
 
     do i=1,nO-nC
       do a=1,nV-nR

src/CC/pCCD.f90

@@ -91,6 +91,14 @@ subroutine pCCD(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
 
   t(:,:) = -0.5d0*OOVV(:,:)/delta_OV(:,:)
 
+  EcCCD = 0d0
+  do i=1,nO-nC
+    do a=1,nV-nR
+      EcCCD = EcCCD + OOVV(i,a)*t(i,a)
+    end do
+  end do
+  print*,'Ec = ',EcCCD
+
 ! Memory allocation for DIIS
 
   allocate(error_diis((nO-nC)*(nV-nR),max_diis),t_diis((nO-nC)*(nV-nR),max_diis))
@@ -125,7 +133,14 @@ subroutine pCCD(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
 
   ! Form intermediate array
     
-   y(:,:) = matmul(t,transpose(OOVV))
+   y(:,:) = 0d0
+   do i=1,nO-nC
+     do j=1,nO-nC
+       do b=1,nV-nR
+         y(i,j) = y(i,j) + OOVV(j,b)*t(i,b)
+       end do
+     end do
+   end do
     
    ! Compute residual
 
@@ -156,7 +171,12 @@ subroutine pCCD(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
 
    ! Compute correlation energy
 
-    EcCCD = trace_matrix(nO,matmul(t,transpose(OOVV)))
+    EcCCD = 0d0
+    do i=1,nO-nC    
+      do a=1,nV-nR
+        EcCCD = EcCCD + OOVV(i,a)*t(i,a)
+     end do
+   end do
 
    ! Dump results
 
@@ -164,12 +184,12 @@ subroutine pCCD(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
 
     ! DIIS extrapolation
 
-    n_diis = min(n_diis+1,max_diis)
+!   n_diis = min(n_diis+1,max_diis)
-    call DIIS_extrapolation(rcond,nO*nV,nO*nV,n_diis,error_diis,t_diis,-0.5d0*r/delta_OV,t)
+!   call DIIS_extrapolation(rcond,nO*nV,nO*nV,n_diis,error_diis,t_diis,-0.5d0*r/delta_OV,t)
 
     !  Reset DIIS if required
 
-    if(abs(rcond) < 1d-15) n_diis = 0
+!   if(abs(rcond) < 1d-15) n_diis = 0
 
     write(*,'(1X,A1,1X,I3,1X,A1,1X,F16.10,1X,A1,1X,F10.6,1X,A1,1X,F10.6,1X,A1,1X)') &
       '|',nSCF,'|',ECCD+ENuc,'|',EcCCD,'|',Conv,'|'
@@ -188,7 +208,6 @@ subroutine pCCD(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
     write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
     write(*,*)'                 Convergence failed                 '
     write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
-    write(*,*)
 
     stop
 

src/QuAcK/QuAcK.f90

@@ -605,8 +605,7 @@ program QuAcK
   if(do_pCCD) then
 
     call cpu_time(start_CCD)
-    call pCCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR, & 
+    call pCCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,ERHF,eHF)
-              ERI_MO,ENuc,ERHF,eHF)
     call cpu_time(end_CCD)
 
     t_CCD = end_CCD - start_CCD