Merge pull request #32 from wsmorgan/master

Update to revision 1.0.6.

Author: glwhart

.gitignore

@@ -2,6 +2,7 @@
 *.*~
 \#*#
 \#*
+.#*
 
 # Unit Testing
 staging/

HISTORY.md

@@ -1,9 +1,25 @@
 # Revision History for `enumlib`
 
+## Revision 1.0.6
+
+- The maximum allowed binomial, max_binomial in
+  src/derivative_structure_generator.f90, had been set to
+  2.63E14. This number was to large and allowed the code to enter the
+  generate_permutation_labelings algorithm when it should have been
+  entering the recursively_stabilized_enum algorithm. The max_binomial
+  is now 1E10 to force the correct behavior.
+  
+- Updated the EXAMPLES to include an example of potential overflow
+  issues with the calculation of large multinomials.
+
+- Added unit tests for recursively_stabilized_enum in labeling_related.f90.
+
+- Fixed a typo in labeling_related.f90, changed staus to status on line 361.
+
 ## Revision 1.0.5
 
--Fixed bug in makeStr.py, the lattice vectors in struct_enum.out were
- being treated as column and not row vectors.
+- Fixed bug in makeStr.py, the lattice vectors in struct_enum.out were
+  being treated as column and not row vectors.
 
 ## Revision 1.0.4
 

README.md

@@ -125,4 +125,3 @@ random distribution of the maximum fraction of the displacement
 specified by the `displace` flag.
 
 If you have questions, email or call: gus.hart@gmail.com, 801-422-7444
-

src/__pycache__/base.cpython-34.pyc

@@ -669,7 +669,7 @@ SUBROUTINE get_rotation_perms_lists(A,HNF,L,SNF,Op,RPlist,dperms,eps,aperms,use_
           tg = modulo(tg,spread(diag,2,n)) ! mod by the SNF entries to
           ! bring it back to the "primitive" representation
           call find_permutation_of_group(g,tg,perm)
-          tperms%perm(ig,:) = reshape(transpose(ident(:,perm)),(/n*nD/)) 
+          tperms%perm(ig,:) = reshape(transpose(ident(:,perm)),(/n*nD/))
        enddo
 
        RPlist(iH)%nL = size(rperms%perm,1)*n
@@ -1055,7 +1055,7 @@ SUBROUTINE get_sLV_fixing_operations(HNF,pLV,nD,rot,shift,dPerm,fixOp,rotPerm,de
     real(dp), allocatable      :: tv(:,:,:), degen_lattices(:,:,:)
     integer, allocatable       :: tIndex(:)
     logical :: inList
-    
+
     nRot = size(rot,3)
     allocate(tv(3,nD,nRot),tIndex(nRot),STAT=status); if(status/=0) stop "tv didn't allocate"
     allocate(tmpOp%rot(3,3,nRot),tmpOp%shift(3,nRot))
@@ -1277,7 +1277,7 @@ SUBROUTINE gen_multilattice_derivatives(title, parLV, nDFull, dFull, k, nMin, nM
     type(RotPermList), pointer :: aperms(:), rdaperms(:)
     real(dp) :: max_binomial
 
-    max_binomial = 2.63E14
+    max_binomial = 1E10
 
     ! Divide the dset into members that are enumerated and those that are not
     nD = count( (/(i,i=1,nDFull)/)==equivalencies)

src/__pycache__/msg.cpython-34.pyc

@@ -361,7 +361,7 @@ SUBROUTINE generate_permutation_labelings(k,n,nD,perm,lab,iConc,parLabel,parDigi
        write(22,'(i4,8x,i3,10x,10(i2,1x))') iD,(iD-1)/n+1,E(iD,:)
     end do; write(22,*); close(22)
 
-    allocate(degeneracy_list(nL),STAT=staus )
+    allocate(degeneracy_list(nL),STAT=status)
     if(status/=0) then
        write(*,*) "Allocation of 'degeneracy list' failed in generate_permutation_labelings"
        write(*,*) "This typically happens when the enumeration problem attempted"

src/derivative_structure_generator.f90

@@ -471,3 +471,29 @@ Volume       CPU        #HNFs  #SNFs    #reduced    % dups      volTot      RunT
    3         0.0048       13     1         3        0.7692          56          56
 ---------------------------------------------------------------------------------------------
 **********************************************************************
+
+**********************************************************************
+Ex. 7: Multinomial overflow.
+
+In this example a common issue with the code is demonstrated. The
+issue is caused by the size restrictions on an integer within enumlib,
+the largest allowed integer is 1E18. If the user attempts to enumerate
+a system whose number of possible arrangements exceeds 1E18 it can
+cause the code to fail. An exmple system con be found in
+'overflow_struct_enum.in'.
+
+**********************************************************************
+~/codes/enumlib/support/input> ../../src/enum.x overflow_struct_enum.in 
+---------------------------------------------------------------------------------------------
+Calculating derivative structures for index n= 1 to  1
+Including only structures of which the concentration of each atom is in the range:
+Type: 1: 1/10--1/10
+Type: 2: 1/5--1/5
+Type: 3: 1/10--1/10
+Type: 4: 1/2--1/2
+Type: 5: 1/10--1/10
+Volume       CPU        #HNFs  #SNFs    #reduced    % dups      volTot      RunTot
+At line 416 of file labeling_related.f90
+Fortran runtime error: Index '1' of dimension 1 of array 'lab' above upper bound of -7061685723885593328
+---------------------------------------------------------------------------------------------
+**********************************************************************

src/labeling_related.f90

@@ -0,0 +1,56 @@
+new
+bulk
+7.7402262688         0.0000000000         0.0000000000
+0.2415176718         7.7364573227         0.0000000000
+0.0000000000         0.0000000000         7.6185002327
+5
+40
+     2.153688328         5.763660742         5.713875175 0
+     5.903042627         1.895432081         5.713875175 0
+     5.948814448         5.841025242         5.713875175 0
+     1.957942478         1.972796580         5.713875175 0
+     0.000000000         0.000000000         0.000000000 1
+     3.990871970         3.868228661         0.000000000 1
+     0.000000000         0.000000000         3.809250116 1
+     3.990871970         3.868228661         3.809250116 1
+     3.870113134         0.000000000         3.809250116 1
+     0.120758836         3.868228661         3.809250116 1
+     3.870113134         0.000000000         0.000000000 1
+     0.120758836         3.868228661         0.000000000 1
+     2.078701314         5.841025242         1.904625058 2
+     5.828055612         1.972796580         1.904625058 2
+     2.032929492         1.895432081         1.904625058 2
+     6.023801463         5.763660742         1.904625058 2
+     3.654554951         4.215208709         1.904625058 3/4
+     7.403909250         0.346980047         1.904625058 3/4
+     0.577834749         7.389477275         5.713875175 3/4
+     4.327188989         3.521248614         5.713875175 3/4
+     3.533796115         0.346980047         5.713875175 3/4
+     7.524668086         4.215208709         5.713875175 3/4
+     4.447947825         7.389477275         1.904625058 3/4
+     0.457075855         3.521248614         1.904625058 3/4
+     5.805169702         0.000000000         7.276429572 3/4
+     2.055815403         3.868228661         7.276429572 3/4
+     3.930492552         1.934114331         3.467179455 3/4
+     0.181138254         5.802342992         3.467179455 3/4
+     4.051251388         5.802342992         4.151320778 3/4
+     0.060379418         1.934114331         4.151320778 3/4
+     5.805169702         0.000000000         4.151320778 3/4
+     2.055815403         3.868228661         4.151320778 3/4
+     4.051251388         5.802342992         7.276429572 3/4
+     0.060379418         1.934114331         7.276429572 3/4
+     3.930492552         1.934114331         0.342070661 3/4
+     0.181138254         5.802342992         0.342070661 3/4
+     1.935056567         0.000000000         0.342070661 3/4
+     5.925928537         3.868228661         0.342070661 3/4
+     1.935056567         0.000000000         3.467179455 3/4
+     5.925928537         3.868228661         3.467179455 3/4
+1 1
+0.01
+full
+#comment
+1 1 10
+1 1 5
+1 1 10
+1 1 2
+1 1 10