HvD: Added some more documentation.

src/selci/bserch.F

@@ -1,9 +1,30 @@
+C> \ingroup selci
+C> @{
+C>
+C> \brief Insert a new configuration into the list
+C>
+C> The routine works on a list of items where each item
+C> `nintpo` integers long. This routine inserts a new item
+C> at the position given by `ipos`. To make space for the new
+C> item all subsequent items are shuffled to the right,
+C> then the new item is inserted at the specifiedd position.
+C>
+C> Next the number of elements on the list `n` is increased
+C> before the routine returns.
+C>
       subroutine selci_insert(n,item,list,nintpo,ipos)
+      implicit none
+c
 #include "errquit.fh"
+c
+      integer n       !< [In/Output] The number of items on the list
+      integer nintpo  !< [Input] The number of integers in an item
+      integer ipos    !< [Input] The position for the new item
+      integer list(*) !< [In/Output] The list of items
+      integer item(*) !< [Input] The new item
 *
 * $Id$
 *
-      integer list(*),item(*)
 c
 c     insert item into the list before position ipos
 c     each item is nintpo integers long
@@ -13,6 +34,10 @@ c
 c     first shuffle the array to the right ... this can
 c     be vectorized on some machines but NOT run concurrently
 c     without modification
+c
+c     Local
+c
+      integer i, ilast, ifirst
 c
       ilast = n*nintpo
       ifirst = (ipos-1)*nintpo
@@ -31,14 +56,40 @@ c
       n = n + 1
 c
       end
+C>
+C> \brief Find the location for a configuration in the configuration table
+C>
+C> Perform a binary search through an ordered list of items (each item
+C> is `nintpo` integers long). The result is returned in `ipos`.
+C> if `ipos` is positive then it represents the element in the list the
+C> new item should precede, if `ipos` is negative it is already present
+C> in the list.
+C>
       subroutine selci_bserch(n,item,list,nintpo,ipos)
-      integer list(nintpo,*),item(*)
+      implicit none
+c
+#include "errquit.fh"
+c
+      integer n              !< [Input] The length of the list
+      integer nintpo         !< [Input] The number of integers per item
+      integer list(nintpo,*) !< [Input] The list of items
+      integer item(*)        !< [Input] The new item
+      integer ipos           !< [Output] The position
+                             !< - if ipos > 0: the new item should precede 
+                             !<   list(1:nintpo,ipos)
+                             !< - if ipos < 0: then item(1:nintpo) equals
+                             !<   list(1:nintpo,-ipos)
       integer selci_icmp
 c
 c     binary search thru ordered list of items (each nintpo integers).
 c     return in ipos:
 c                    if +ve item should precede item at position ipos
 c                    if -ve item is already present at position |ipos|
+c
+c     Local
+c
+      integer middle, left, iright
+      integer ifist, ilast, i
 c
       if (n.lt.0)  call errquit('bserch: n.lt.0 ',n, UNKNOWN_ERR)
 c
@@ -83,12 +134,27 @@ c item>list(iright)
         return
 c
       end
+C>
+C> \brief Compare two configurations
+C>
+C> Compares two configurations stored in compressed form.
+C>
+C> \return Returns
+C> - -1 if item1 < item2
+C> -  0 if item1 = item2
+C> -  1 if item1 > item2
+C>
       integer function selci_icmp(item1,item2,n)
-      dimension item1(*),item2(*)
+      implicit none
+      integer n        !< [Input] The length of the items in number of integers
+      integer item1(n) !< [Input] Item1
+      integer item2(n) !< [Input] Item2
 c
 c     item1 and item2 are packed orbital occupations
 c
 c     icmp = -1 item1<item2, 0 item1=item2, 1 item1>item2
+c
+      integer i !< Counter
 c
       do 10 i = 1,n
          if (item1(i).gt.item2(i)) then
@@ -102,3 +168,5 @@ c
       selci_icmp = 0
 c
       end
+C>
+C> @}

src/selci/cconf.fh

@@ -39,7 +39,11 @@ c     indxci = csf index into ci vector from orbital conf
 
 c
 *      parameter (nrefmx = 10000) ... now dynamically determined
+      integer ngenmx
       parameter (ngenmx=10)
+      integer nrefmx,nelec,multi,norbs,nref,ngen,nsym,issss,nnsmax
+      integer nintpo,nbitpi,nelpi,nci,iexcit,inttyp,nbpsy,isym
+      integer iocc,igen,nigen,nf,nsneed
       common/selci_cconf/
      $     nrefmx,
      $     nelec,multi,norbs,nref,ngen,nsym,issss,nnsmax,

src/selci/conf.F

@@ -1,17 +1,38 @@
+C> \ingroup selci
+C> @{
+C>
+C> \brief The configuration generator
+C>
+C> A crude version of a configuration generator.
+C>
       subroutine selci_conf(rtdb, q, lword)
+      implicit none
 *
 * $Id$
 *
-#include "implicit.fh"
+*include "implicit.fh"
 #include "cconf.fh"
 #include "mptr.fh"
 #include "cselcifiles.fh"
 #include "rtdb.fh"
 #include "global.fh"
-      integer rtdb
-      dimension q(lword)
+c
+      integer rtdb  !< [Input] The RTDB handle
+      integer lword !< [Input] The length of the main memory array
+      double precision q(lword) !< [Scratch] Work space
+c
+      integer mdtoi, mitod
+      external mdtoi, mitod
       external data_selci_conf  ! For T3D to link block data
 c
+c     Local
+c
+      integer junk
+      integer indxci, irefo, jrefo
+c
+      double precision startc, startw
+      double precision endc,   endw
+c
 c     Crude version of a configuration generation program
 c     Needs much doing to it to be very useful
 c
@@ -68,6 +89,9 @@ c
       endif
 c
       end
+C>
+C> \brief Construct the configuration table
+C>
       subroutine selci_start(rtdb,title, irefo)
 #include "implicit.fh"
 #include "errquit.fh"
@@ -257,6 +281,9 @@ c
          call selci_pkcon(norbs, iocc, irefo, nintpo, nbitpi)
          nref = 1
       endif
+cDEBUG
+      write(*,*)'*** selci: no. conf = ',nref
+cDEBUG
 c
 c     Determine state symmetry from the first conf
 c
@@ -647,3 +674,5 @@ c
      $     inttyp/-1/
 c
       end
+C>
+C> @}

src/selci/e0mp2.F

@@ -1,3 +1,6 @@
+C> \ingroup selci
+C> @{
+C>
       subroutine selci_brdeig
 *
 * $Id$
@@ -106,3 +109,5 @@ c
       call selci_output(erefmp, 1, nroot, 1, 1, nroot, 1, 1)
 c
       end
+C>
+C> @}

src/selci/eij.F

@@ -1,3 +1,6 @@
+C> \ingroup selci
+C> @{
+C>
       subroutine selci_eij(e,i,j,ns,indbar,iocc,w1,w2)
 *
 * $Id$
@@ -160,3 +163,5 @@ c     $     numf,numf2,numf)
       return
 c     
       end
+C>
+C> @}

src/selci/eijeji.F

@@ -1,3 +1,6 @@
+C> \ingroup selci
+C> @{
+C>
       subroutine selci_eijeji(e,odonly,i,j,ns,indbar,iocc,w1,w2,work)
 *
 * $Id$
@@ -59,3 +62,5 @@ c
       endif
 c
       end
+C>
+C> @}

src/selci/eijil.F

@@ -1,3 +1,6 @@
+C> \ingroup selci
+C> @{
+C>
       subroutine selci_eijil(e,i,j,l,ns,indbar,iocc,
      $     w1,w2,work,numf,numf2)
 *
@@ -93,3 +96,5 @@ c
       numf2 = numf2m
 c
       end
+C>
+C> @}

src/selci/eijkj.F

@@ -1,3 +1,6 @@
+C> \ingroup selci
+C> @{
+C>
       subroutine selci_eijkj(e,i,k,j,ns,indbar,iocc,
      $     w1,w2,work,numf,numf2)
 *
@@ -104,3 +107,5 @@ c
       return
 c
       end
+C>
+C> @}

src/selci/eijkl.F

@@ -1,3 +1,6 @@
+C> \ingroup selci
+C> @{
+C>
       subroutine selci_eijkl(e,i,j,k,l,ns,indbar,iocc,w1,w2,
      $     work,numf,numf2)
 *
@@ -82,3 +85,5 @@ c
       call selci_axb(work,numf,temp,numfin,e,numf,numf,numfin,numf2)
 c
       end
+C>
+C> @}

src/selci/eirerj.F

@@ -1,3 +1,6 @@
+C> \ingroup selci
+C> @{
+C>
       subroutine selci_eirerj(e,i,ir,j,ns,indbar,iocc,w1,w2,work)
 *
 * $Id$
@@ -136,3 +139,5 @@ c     same as 30 except for last mxma
       return
 c
       end
+C>
+C> @}

src/selci/makef.F

@@ -1,3 +1,6 @@
+C> \ingroup selci
+C> @{
+C>
       subroutine selci_makef(f,h,g,int12,int34,iocc,listd,lists,ns,nd,
      $     odonly)
 *
@@ -76,4 +79,5 @@ c
  10   continue
 c     
       end
-
+C>
+C> @}

src/selci/makeh.F

@@ -1,3 +1,6 @@
+C> \ingroup selci
+C> @{
+C>
       subroutine selci_makeh(h,g,int12,int34,w1,w2,ioconf,indxci,hd,
      $     work1, work2, work3, f)
 *
@@ -127,3 +130,5 @@ c     if running in parallel need to get all the diags together
       close(iflham, status='keep')
 c
       end
+C>
+C> @}

src/selci/makehd.F

@@ -1,3 +1,6 @@
+C> \ingroup selci
+C> @{
+C>
       subroutine selci_makehd(hii,odonly,
      $     ns,nd,indbar,iocc,lists,listd,w1,w2,
      $              work1,work2,f,h,g,int12,int34,numf)
@@ -79,3 +82,5 @@ c
       endif
 c
       end
+C>
+C> @}

src/selci/makehs.F

@@ -1,3 +1,6 @@
+C> \ingroup selci
+C> @{
+C>
       subroutine selci_makehs(hij,i,j,ns,indbar,iocc,lists,
      $     w1,w2,work1,work2,f,g,int12,int34,numf,numf2)
 *
@@ -46,3 +49,5 @@ c
       endif
 c
       end
+C>
+C> @}

src/selci/makhdb.F

@@ -1,3 +1,6 @@
+C> \ingroup selci
+C> @{
+C>
       subroutine selci_makhdb(hij,ind,icase,ns,indbar,iocc,
      $     w1,w2,work1,work2,g,int12,int34,numf,numf2)
 *
@@ -79,3 +82,5 @@ c
       call daxpy(numf*numf2,gg,work2,1,hij,1)
 c
       end
+C>
+C> @}

src/selci/pkcon.F

@@ -1,9 +1,32 @@
+C> \ingroup selci
+C> @{
+C>
+C> \brief Pack electron configurations
+C>
+C> Initially a configuration is stored in a long array of integers
+C> where each integer corresponds to an orbital. The occupation of
+C> the orbital is specified by the value of the corresponding integer:
+C> - 0 (uocc) - is un-occupied
+C> - 1 (socc) - is singly occupied
+C> - 3 (docc) - is doubly occupied
+C> As a result we need two bits per orbital to store a configuration.
+C> This routine eliminates the superflous bits and compresses the
+C> relevant data into a much more compact data structure `mocc`.
+C>
       subroutine selci_pkcon(norbs, iocc, mocc, nintpo, nbitpi)
+      implicit none
 #include "errquit.fh"
 *
 * $Id$
 *
-      dimension iocc(norbs), mocc(nintpo)
+      integer norbs        !< [Input] The number of orbitals
+      integer nintpo       !< [Input] The number of integers per 
+                           !< output configuration
+      integer nbitpi       !< [Input] The number of bits per integer
+      integer iocc(norbs)  !< [Input] The decompressed electron
+                           !< configuration
+      integer mocc(nintpo) !< [Output] The compressed electron 
+                           !< configuration
 #include "bitops.fh"
 c
 c     scalar version
@@ -14,6 +37,10 @@ c     mocc(1:nintpo)= packed representation of iocc, 2 bits per element
 c     nintpo = no. of integers needed to pack the occupancy
 c     nbitpi = no. of bits in an integer
 c
+c     Local
+c
+      integer i, ilo, ihi, itemp, iword, move, nelpi
+c
 c     no. of elements per integer
 c
       nelpi = nbitpi / 2
@@ -38,3 +65,5 @@ c      write(6,1) mocc
 c 1    format(1x,5(z10,2x))
 c
       end
+C>
+C> @}

src/selci/selci.F

@@ -1,8 +1,8 @@
-C> \defgroup selci Selected Configuration Interaction
-C>
 C> \file selci.F
 C> The main driver for the selected CI module
 C>
+C> \defgroup selci Selected Configuration Interaction
+C>
 C> \brief The Selected Configuration Interaction Module
 C>
 C> The selected CI code dates back to Robert Harrison then based at
@@ -10,7 +10,7 @@ C> Argonne [1].
 C>
 C> [1] R.J. Harrison, "Approximating full configuration interaction
 C>     with selected configuration interaction and perturbation theory",
-C>     J. Chem. Phys. <b>94</b> (1991), 5021,
+C>     J. Chem. Phys. <b>94</b> (1991), 5021-5031,
 C>     <a href="http://dx.doi.org/10.1063/1.460537">
 C>     10.1063/1.460537</a>.
 

src/selci/selci_check.f

@@ -1,3 +1,6 @@
+C> \ingroup selci
+C> @{
+C>
       subroutine selci_check(node)
 *
 * $Id$
@@ -14,5 +17,5 @@
          endif
       enddo
       end
-
-            
+C>
+C> @}

src/selci/selci_hpp.F

@@ -1,3 +1,6 @@
+C> \ingroup selci
+C> @{
+C>
       subroutine selci_hpp(rtdb, hpp,nbig,npvec,energy)
 c
 c     modified from sigma.F
@@ -108,4 +111,6 @@ c         call ga_dgop (99, si(1, iroot), nci, '+')
 c 1010 continue
 c     
       end
+C>
+C> @}
 c $Id$

src/selci/selci_icopy.f

@@ -1,3 +1,6 @@
+C> \ingroup selci
+C> @{
+C>
       subroutine selci_icopy(n,x,ix,y,iy)
       implicit integer (a-z)
 *
@@ -15,3 +18,5 @@ c
 c
       return
       end
+C>
+C> @}

src/selci/selci_output.f

@@ -1,3 +1,6 @@
+C> \ingroup selci
+C> @{
+C>
       subroutine selci_output(z,rowlow,rowhi,collow,colhi,rowdim,coldim,
      $     nctl)
 *
@@ -61,3 +64,5 @@ c.......................................................................
  1000 format (/1h ,16x,3(a6,i4,7x),(a6,i4))
  2000 format (a1,3hrow,i4,2x,4f17.11)
       end
+C>
+C> @}

src/selci/selci_renorm.f

@@ -1,3 +1,6 @@
+C> \ingroup selci
+C> @{
+C>
       subroutine selci_renorm(n,a,ia,anorm)
 *
 * $Id$
@@ -18,3 +21,5 @@ c
       endif
 c
       end
+C>
+C> @}

src/selci/selci_select.F

@@ -1,3 +1,6 @@
+C> \ingroup selci
+C> @{
+C>
       subroutine selci_select(q, lword, nroot_arg, iwpt_arg, 
      $     thresh_arg, oupdate, energies)
 *
@@ -248,3 +251,5 @@ c
       call ga_sync()
 c
       end
+C>
+C> @}

src/selci/selci_sread.f

@@ -1,3 +1,6 @@
+C> \ingroup selci
+C> @{
+C>
       subroutine selci_sread(itape,a,n)
 *
 * $Id$
@@ -22,3 +25,5 @@ c
       read(itape) a
 c
       end
+C>
+C> @}

src/selci/selci_swrite.f

@@ -1,3 +1,6 @@
+C> \ingroup selci
+C> @{
+C>
       subroutine selci_swrite(itape,a,n)
 *
 * $Id$
@@ -22,3 +25,5 @@ c
       write(itape) a
 c
       end
+C>
+C> @}

src/selci/selci_yacobi.f

@@ -1,3 +1,6 @@
+C> \ingroup selci
+C> @{
+C>
       subroutine selci_yacobi(a,u,n,big,jb)
       implicit real*8(a-h,o-z)
 *
@@ -152,3 +155,5 @@ c
 10    continue
       return
       end
+C>
+C> @}