CIS(D) sligntly faster

input/options

@@ -11,8 +11,8 @@
 # GW/GT: maxSCF thresh  DIIS n_diis lin eta        COHSEX SOSEX TDA_W G0W GW0 
          256    0.00001   T    5     T  0.0         F      F     F     F   F  
 # ACFDT: AC Kx  XBS
-         F  F   T
+         T  F   T
 # BSE: BSE dBSE dTDA evDyn
-        T    T    T    F
+        T    F    T    F
 # MCMP2: nMC    nEq    nWalk dt  nPrint iSeed doDrift
          1000000 100000 10    0.3 10000 1234  T

src/ADC/Makefile

@@ -1,2 +1,3 @@
+QUACK_ROOT=/Users/loos/Dropbox/quack
 TARGET=ADC.a
-include /Users/loos/Dropbox/quack/src/Makefile.include
+include $(QUACK_ROOT)/src/Makefile.include

src/AOtoMO/Makefile

@@ -1,2 +1,3 @@
+QUACK_ROOT=/Users/loos/Dropbox/quack
 TARGET=AOtoMO.a
-include /Users/loos/Dropbox/quack/src/Makefile.include
+include $(QUACK_ROOT)/src/Makefile.include

src/BasCor/Makefile

@@ -1,2 +1,3 @@
+QUACK_ROOT=/Users/loos/Dropbox/quack
 TARGET=BasCor.a
-include /Users/loos/Dropbox/quack/src/Makefile.include
+include $(QUACK_ROOT)/src/Makefile.include

src/CC/Makefile

@@ -1,2 +1,3 @@
+QUACK_ROOT=/Users/loos/Dropbox/quack
 TARGET=CC.a
-include /Users/loos/Dropbox/quack/src/Makefile.include
+include $(QUACK_ROOT)/src/Makefile.include

src/CI/D_correction.f90

@@ -42,6 +42,9 @@ subroutine D_correction(ispin,nBasin,nCin,nOin,nVin,nRin,nSin,maxS,eHF,ERI,w,X)
   double precision,allocatable  :: OOOV(:,:,:,:)
   double precision,allocatable  :: OOVV(:,:,:,:)
   double precision,allocatable  :: OVVV(:,:,:,:)
+  double precision,allocatable  :: X1(:,:)
+  double precision,allocatable  :: X2(:,:)
+  double precision,allocatable  :: X3(:,:)
 
   double precision,allocatable  :: u(:,:,:,:)
   double precision,allocatable  :: v(:,:)
@@ -98,6 +101,8 @@ subroutine D_correction(ispin,nBasin,nCin,nOin,nVin,nRin,nSin,maxS,eHF,ERI,w,X)
 
   allocate(t(nO,nO,nV,nV),r(nO,nV),u(nO,nO,nV,nV),v(nO,nV))
 
+  allocate(X1(nV,nV),X2(nO,nO),X3(nO,nV))
+
 ! MP2 guess amplitudes
 
   t(:,:,:,:) = -OOVV(:,:,:,:)/delta(:,:,:,:)
@@ -173,22 +178,70 @@ subroutine D_correction(ispin,nBasin,nCin,nOin,nVin,nRin,nSin,maxS,eHF,ERI,w,X)
       end do
     end do
   
-   ! Compute v array
+   ! Compute intermediate arrays
 
-    v(:,:) = 0d0
+   X1(:,:) = 0d0
 
-    do i=nC+1,nO
   do j=nC+1,nO
     do k=nC+1,nO
       do a=1,nV-nR
         do b=1,nV-nR
           do c=1,nV-nR
-                v(i,a) = v(i,a) + OOVV(j,k,b,c)*(r(i,b)*t(j,k,c,a) + r(j,a)*t(i,k,c,b) + 2d0*r(j,b)*t(i,k,a,c))
+            X1(a,b) = X1(a,b) + OOVV(j,k,b,c)*t(j,k,c,a)
           end do
         end do
       end do
     end do
   end do
+
+   X2(:,:) = 0d0
+
+    do i=nC+1,nO
+      do j=nC+1,nO
+        do k=nC+1,nO
+          do b=1,nV-nR
+            do c=1,nV-nR
+              X2(i,j) = X2(i,j) + OOVV(j,k,b,c)*t(i,k,c,b)
+            end do
+          end do
+        end do
+      end do
+    end do
+
+   X3(:,:) = 0d0
+
+    do j=nC+1,nO
+      do k=nC+1,nO
+        do b=1,nV-nR
+          do c=1,nV-nR
+            X3(k,c) = X3(k,c) + 2d0*OOVV(j,k,b,c)*r(j,b)
+          end do
+        end do
+      end do
+    end do
+
+   ! Compute v array
+
+    v(:,:) = 0d0
+    
+    do i=nC+1,nO
+      do a=1,nV-nR
+
+        do b=1,nV-nR
+          v(i,a) = v(i,a) + r(i,b)*X1(a,b) 
+        end do
+
+        do j=nC+1,nO
+          v(i,a) = v(i,a) + r(j,a)*X2(i,j)
+        end do
+
+        do k=nC+1,nO
+          do c=1,nV-nR
+            v(i,a) = v(i,a) + X3(k,c)*t(i,k,a,c)
+          end do
+        end do
+
+      end do
     end do
 
     v(:,:) = 0.5d0*v(:,:)

src/CI/Makefile

@@ -1,2 +1,3 @@
+QUACK_ROOT=/Users/loos/Dropbox/quack
 TARGET=CI.a
-include /Users/loos/Dropbox/quack/src/Makefile.include
+include $(QUACK_ROOT)/src/Makefile.include

src/HF/Makefile

@@ -1,2 +1,3 @@
+QUACK_ROOT=/Users/loos/Dropbox/quack
 TARGET=HF.a
-include /Users/loos/Dropbox/quack/src/Makefile.include
+include $(QUACK_ROOT)/src/Makefile.include

src/MBPT/Makefile

@@ -1,2 +1,3 @@
+QUACK_ROOT=/Users/loos/Dropbox/quack
 TARGET=MBPT.a
-include /Users/loos/Dropbox/quack/src/Makefile.include
+include $(QUACK_ROOT)/src/Makefile.include

src/MC/Makefile

@@ -1,2 +1,3 @@
+QUACK_ROOT=/Users/loos/Dropbox/quack
 TARGET=MC.a
-include /Users/loos/Dropbox/quack/src/Makefile.include
+include $(QUACK_ROOT)/src/Makefile.include

src/MP/Makefile

@@ -1,2 +1,3 @@
+QUACK_ROOT=/Users/loos/Dropbox/quack
 TARGET=MP.a
-include /Users/loos/Dropbox/quack/src/Makefile.include
+include $(QUACK_ROOT)/src/Makefile.include

src/Makefile

@@ -19,7 +19,9 @@ LIB_DIRS=$(filter-out $(MAIN_DIRS), $(ALL_DIRS))
 FORCE:
 
 $(SDIR)/%/Makefile: FORCE
-	@(echo TARGET=$*.a > $*/Makefile && echo include $$QUACK_ROOT/src/Makefile.include >> $@)
+	@(echo QUACK_ROOT=$(QUACK_ROOT) > $@)
+	@(echo TARGET=$*.a >> $@)
+	@(echo 'include $$(QUACK_ROOT)/src/Makefile.include' >> $@)
 
 $(LDIR)/%.a: FORCE $(SDIR)/%/Makefile $(MOD_DIRS)
 	$(MAKE) -C $(SDIR)/$* lib

src/QuAcK/Makefile

@@ -1,2 +1,3 @@
+QUACK_ROOT=/Users/loos/Dropbox/quack
 TARGET=QuAcK.a
-include /Users/loos/Dropbox/quack/src/Makefile.include
+include $(QUACK_ROOT)/src/Makefile.include

src/RPA/Makefile

@@ -1,2 +1,3 @@
+QUACK_ROOT=/Users/loos/Dropbox/quack
 TARGET=RPA.a
-include /Users/loos/Dropbox/quack/src/Makefile.include
+include $(QUACK_ROOT)/src/Makefile.include

src/eDFT/Makefile

@@ -1,2 +1,3 @@
+QUACK_ROOT=/Users/loos/Dropbox/quack
 TARGET=eDFT.a
-include /Users/loos/Dropbox/quack/src/Makefile.include
+include $(QUACK_ROOT)/src/Makefile.include

src/utils/Makefile

@@ -1,2 +1,3 @@
+QUACK_ROOT=/Users/loos/Dropbox/quack
 TARGET=utils.a
-include /Users/loos/Dropbox/quack/src/Makefile.include
+include $(QUACK_ROOT)/src/Makefile.include