Added provider for getting the dimensions of AIJpq tensor #143.

src/determinants/configurations.org

@@ -44,38 +44,73 @@ via BLAS level 3 operations.
 
   #+begin_src f90 :main no :tangle configurations_sigma_vector.irp.f
 
-  BEGIN_PROIDER[ integer, NSOMOMax]
+  BEGIN_PROVIDER [ integer, NSOMOMax]
+ &BEGIN_PROVIDER [ integer, NCSFMax]
   implicit none
   BEGIN_DOC
   ! Documentation for NSOMOMax
   ! The maximum number of SOMOs for the current calculation.
   ! required for the calculation of prototype arrays.
   END_DOC
   NSOMOMax = 8
-  NCSFMAx = 14 ! TODO: NCSFs for MS=0
+  NCSFMax = 14 ! TODO: NCSFs for MS=0
   END_PROVIDER
   #+end_src
 
   The prototype matrix AIJpqMatrixList has the following dimensions
-  ,,\(\left(NSOMOMax, NSOMOMax, 4, NSOMOMax, NSOMOMax,NCSFMAx,NCSFMax\right)\) where the first two
+  \(\left(NSOMOMax, NSOMOMax, 4, NSOMOMax, NSOMOMax,NCSFMAx,NCSFMax\right)\) where the first two
   indices represent the somos in \(I,J\) followed by the type of excitation and
   finally the two model space orbitals \(p,q\).
 
 - [ ] Read the transformation matrix based on the number of SOMOs
 
-  #+begin_src f90 :main no
-  BEGIN_PROIDER[ double precision, AIJpqMatrixList, (NSOMOMax,NSOMOMax,4,NSOMOMax,NSOMOMax,NCSFMax,NCSFMax)]
+  #+begin_src f90 :main no :tangle configurations_sigma_vector.irp.f
+  BEGIN_PROVIDER [ double precision, AIJpqMatrixDimsList, (NSOMOMax,NSOMOMax,4,NSOMOMax,NSOMOMax,2)]
+  use cfunctions
   implicit none
   BEGIN_DOC
   ! Documentation for AIJpqMatrixList
   ! The prototype matrix containing the <I|E_{pq}|J>
   ! matrices for each I,J somo pair and orb ids.
   END_DOC
-  do i = 1,NSOMOMax
-     do j = i-1,i+1
-        if(j > NSOMOMax || j ==0) then
-           continue
+  integer i,j,k,l
+  integer*8 Isomo, Jsomo
+  Isomo = 0
+  Jsomo = 0
+  integer*8 rows, cols
+  rows = -1
+  cols = -1
+  integer*8 MS
+  MS = 0
+  print *,"NSOMOMax = ",NSOMOMax
+  !allocate(AIJpqMatrixDimsList(NSOMOMax,NSOMOMax,4,NSOMOMax,NSOMOMax,2))
+  do i = 2, NSOMOMax, 2
+     Isomo = ISHFT(1,i)-1
+     do j = i-2,i+2, 2
+        Jsomo = ISHFT(1,j)-1
+        if(j .GT. NSOMOMax .OR. j .LE. 0) then
+           cycle
         end if
+        do k = 1,NSOMOMax
+           do l = k,NSOMOMax
+              call getApqIJMatrixDims(Isomo,           &
+                   Jsomo, &
+                   MS,                       &
+                   rows,                     &
+                   cols)
+              print *, i,j,k,l,">",Isomo,Jsomo,">",rows, cols
+              ! i -> j
+              AIJpqMatrixDimsList(i,j,1,k,l,1) = rows
+              AIJpqMatrixDimsList(i,j,1,k,l,2) = cols
+              AIJpqMatrixDimsList(i,j,1,l,k,1) = rows
+              AIJpqMatrixDimsList(i,j,1,l,k,2) = cols
+              ! j -> i
+              AIJpqMatrixDimsList(j,i,1,k,l,1) = rows
+              AIJpqMatrixDimsList(j,i,1,k,l,2) = cols
+              AIJpqMatrixDimsList(j,i,1,l,k,1) = rows
+              AIJpqMatrixDimsList(j,i,1,l,k,2) = cols
+           end do
+        end do
      end do
   end do
   END_PROVIDER

src/determinants/configurations_sigma_vector.irp.f

@@ -1,10 +1,61 @@
-  BEGIN_PROIDER[ integer, NSOMOMax]
+  BEGIN_PROVIDER [ integer, NSOMOMax]
+ &BEGIN_PROVIDER [ integer, NCSFMax]
   implicit none
   BEGIN_DOC
   ! Documentation for NSOMOMax
   ! The maximum number of SOMOs for the current calculation.
   ! required for the calculation of prototype arrays.
   END_DOC
   NSOMOMax = 8
-  NCSFMAx = 14 ! TODO: NCSFs for MS=0
+  NCSFMax = 14 ! TODO: NCSFs for MS=0
+  END_PROVIDER
+
+  BEGIN_PROVIDER [ double precision, AIJpqMatrixDimsList, (NSOMOMax,NSOMOMax,4,NSOMOMax,NSOMOMax,2)]
+  use cfunctions
+  implicit none
+  BEGIN_DOC
+  ! Documentation for AIJpqMatrixList
+  ! The prototype matrix containing the <I|E_{pq}|J>
+  ! matrices for each I,J somo pair and orb ids.
+  END_DOC
+  integer i,j,k,l
+  integer*8 Isomo, Jsomo
+  Isomo = 0
+  Jsomo = 0
+  integer*8 rows, cols
+  rows = -1
+  cols = -1
+  integer*8 MS
+  MS = 0
+  print *,"NSOMOMax = ",NSOMOMax
+  !allocate(AIJpqMatrixDimsList(NSOMOMax,NSOMOMax,4,NSOMOMax,NSOMOMax,2))
+  do i = 2, NSOMOMax, 2
+     Isomo = ISHFT(1,i)-1
+     do j = i-2,i+2, 2
+        Jsomo = ISHFT(1,j)-1
+        if(j .GT. NSOMOMax .OR. j .LE. 0) then
+           cycle
+        end if
+        do k = 1,NSOMOMax
+           do l = k,NSOMOMax
+              call getApqIJMatrixDims(Isomo,           &
+                   Jsomo, &
+                   MS,                       &
+                   rows,                     &
+                   cols)
+              print *, i,j,k,l,">",Isomo,Jsomo,">",rows, cols
+              ! i -> j
+              AIJpqMatrixDimsList(i,j,1,k,l,1) = rows
+              AIJpqMatrixDimsList(i,j,1,k,l,2) = cols
+              AIJpqMatrixDimsList(i,j,1,l,k,1) = rows
+              AIJpqMatrixDimsList(i,j,1,l,k,2) = cols
+              ! j -> i
+              AIJpqMatrixDimsList(j,i,1,k,l,1) = rows
+              AIJpqMatrixDimsList(j,i,1,k,l,2) = cols
+              AIJpqMatrixDimsList(j,i,1,l,k,1) = rows
+              AIJpqMatrixDimsList(j,i,1,l,k,2) = cols
+           end do
+        end do
+     end do
+  end do
   END_PROVIDER