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|
C Copyright (c) 2003-2010 University of Florida
C
C This program is free software; you can redistribute it and/or modify
C it under the terms of the GNU General Public License as published by
C the Free Software Foundation; either version 2 of the License, or
C (at your option) any later version.
C This program is distributed in the hope that it will be useful,
C but WITHOUT ANY WARRANTY; without even the implied warranty of
C MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
C GNU General Public License for more details.
C The GNU General Public License is included in this distribution
C in the file COPYRIGHT.
subroutine build_segment_table(index_table, nindex_table,
* end_nfps, nshells, mx_ao_seg_size,
* mx_occ_seg_size, mx_virt_seg_size,
* sip_sub_segsize, sip_sub_occ_segsize,
* sip_sub_virt_segsize, sip_sub_ao_segsize,
* nocc_orbitals, naocc_orbitals,
* nbocc_orbitals,
* nvirt_orbitals, navirt_orbitals,
* nbvirt_orbitals,
* isegbase, nsegment_table,
* stack_blocksizes, nstacks,
* array_table, narray_table,
* atom_based, atoms)
c--------------------------------------------------------------------------
c Builds the segment table from the indices defined in the index_table
c and the basis function shell definitions.
c--------------------------------------------------------------------------
implicit none
include 'interpreter.h'
include 'machine_types.h'
include 'symbolic_constants.h'
c include 'int_gen_parms.h'
#ifdef ALTIX
include 'sheap.h'
#endif
integer nindex_table, nshells, nsegment_table
integer nocc_orbitals, naocc_orbitals, nbocc_orbitals
integer nvirt_orbitals, navirt_orbitals, nbvirt_orbitals
integer index_table(lindex_table_entry,nindex_table)
integer end_nfps(nshells)
integer*8 isegbase
integer*8 c_loc64
integer nstacks
integer stack_blocksizes(nstacks)
integer narray_table
integer array_table(larray_table_entry,narray_table)
integer atoms(nshells)
integer segtable(2)
#ifdef ALTIX
pointer (iptr, segtable)
#endif
integer naosegs
integer aosegs(nshells)
integer norbitals, nsegs, i, j, k, l, type, size, next
integer bseg, eseg, bseg_table, eseg_table
integer brange, erange, ierr
integer minrange, maxrange
integer*8 itable, ktable
integer boccval, eoccval, bvirtval, evirtval
integer baoccval, eaoccval, bavirtval, eavirtval
integer bboccval, eboccval, bbvirtval, ebvirtval
integer mx_ao_seg_size, mx_occ_seg_size, mx_virt_seg_size
integer sip_sub_segsize, sip_sub_occ_segsize,
* sip_sub_virt_segsize, sip_sub_ao_segsize
integer superindex, superindex_type
integer factor, factore
integer segsize, range, nsubseg, norb_subseg, nrem, brange_s,
* erange_s, nseg_total, subsegment_counter
integer get_subindex_segsize
integer translate_symbolic_constant
logical atom_based
#ifdef ALTIX
iptr = ishptr
#endif
c---------------------------------------------------------------------------
c Map the ao shells defined by basis function data into segments.
c---------------------------------------------------------------------------
c norbitals = end_nfps(nshells)
norbitals = naocc_orbitals + navirt_orbitals
call shells_to_segments(end_nfps, nshells, mx_ao_seg_size,
* aosegs, naosegs, atom_based, atoms)
c----------------------------------------------------------------------------
c Translate the symbolic constants needed for index segment checking.
c----------------------------------------------------------------------------
boccval = translate_symbolic_constant(bocc, naosegs,
* norbitals, nocc_orbitals, naocc_orbitals,
* nbocc_orbitals, mx_ao_seg_size,
* mx_occ_seg_size, mx_virt_seg_size)
eoccval = translate_symbolic_constant(eocc, naosegs,
* norbitals, nocc_orbitals, naocc_orbitals,
* nbocc_orbitals, mx_ao_seg_size,
* mx_occ_seg_size, mx_virt_seg_size)
baoccval = translate_symbolic_constant(baocc, naosegs,
* norbitals, nocc_orbitals, naocc_orbitals,
* nbocc_orbitals, mx_ao_seg_size,
* mx_occ_seg_size, mx_virt_seg_size)
eaoccval = translate_symbolic_constant(eaocc, naosegs,
* norbitals, nocc_orbitals, naocc_orbitals,
* nbocc_orbitals, mx_ao_seg_size,
* mx_occ_seg_size, mx_virt_seg_size)
bboccval = translate_symbolic_constant(bbocc, naosegs,
* norbitals, nocc_orbitals, naocc_orbitals,
* nbocc_orbitals, mx_ao_seg_size,
* mx_occ_seg_size, mx_virt_seg_size)
eboccval = translate_symbolic_constant(ebocc, naosegs,
* norbitals, nocc_orbitals, naocc_orbitals,
* nbocc_orbitals, mx_ao_seg_size,
* mx_occ_seg_size, mx_virt_seg_size)
bvirtval = translate_symbolic_constant(bvirt, naosegs,
* norbitals, nocc_orbitals, naocc_orbitals,
* nbocc_orbitals, mx_ao_seg_size,
* mx_occ_seg_size, mx_virt_seg_size)
evirtval = translate_symbolic_constant(evirt, naosegs,
* norbitals, nocc_orbitals, naocc_orbitals,
* nbocc_orbitals, mx_ao_seg_size,
* mx_occ_seg_size, mx_virt_seg_size)
bavirtval = translate_symbolic_constant(bavirt, naosegs,
* norbitals, nocc_orbitals, naocc_orbitals,
* nbocc_orbitals, mx_ao_seg_size,
* mx_occ_seg_size, mx_virt_seg_size)
eavirtval = translate_symbolic_constant(eavirt, naosegs,
* norbitals, nocc_orbitals, naocc_orbitals,
* nbocc_orbitals, mx_ao_seg_size,
* mx_occ_seg_size, mx_virt_seg_size)
bbvirtval = translate_symbolic_constant(bbvirt, naosegs,
* norbitals, nocc_orbitals, naocc_orbitals,
* nbocc_orbitals, mx_ao_seg_size,
* mx_occ_seg_size, mx_virt_seg_size)
ebvirtval = translate_symbolic_constant(ebvirt, naosegs,
* norbitals, nocc_orbitals, naocc_orbitals,
* nbocc_orbitals, mx_ao_seg_size,
* mx_occ_seg_size, mx_virt_seg_size)
c----------------------------------------------------------------------------
c Store some values in the "symbolic_constants" table.
c-----------------------------------------------------------------------------
symbolic_constant_table(1) = naosegs ! norb
symbolic_constant_table(2) = eoccval-boccval+1 ! nocc
symbolic_constant_table(3) = evirtval-bvirtval+1 ! nvirt
symbolic_constant_table(4) = boccval ! bocc
symbolic_constant_table(5) = eoccval ! eocc
symbolic_constant_table(6) = bvirtval ! bvirt
symbolic_constant_table(7) = evirtval ! evirt
symbolic_constant_table(8) = eaoccval-baoccval+1 ! naocc
symbolic_constant_table(9) = eboccval-bboccval+1 ! nbocc
symbolic_constant_table(10) = eavirtval-bavirtval+1 ! navirt
symbolic_constant_table(11) = ebvirtval-bbvirtval+1 ! nbvirt
symbolic_constant_table(12) = baoccval ! baocc
symbolic_constant_table(13) = bboccval ! bbocc
symbolic_constant_table(14) = eaoccval ! eaocc
symbolic_constant_table(15) = eboccval ! ebocc
symbolic_constant_table(16) = bavirtval ! bavirt
symbolic_constant_table(17) = bbvirtval ! bbvirt
symbolic_constant_table(18) = eavirtval ! eavirt
symbolic_constant_table(19) = ebvirtval ! ebvirt
symbolic_constant_table(20) = nocc_orbitals ! noccorb
symbolic_constant_table(21) = nvirt_orbitals ! nvirtorb
symbolic_constant_table(22) = 1 ! boccorb
symbolic_constant_table(23) = nocc_orbitals ! eoccorb
symbolic_constant_table(24) = nocc_orbitals+1 ! bvirtorb
symbolic_constant_table(25) = norbitals ! evirtorb
symbolic_constant_table(26) = naocc_orbitals ! naoccorb
symbolic_constant_table(27) = nbocc_orbitals ! nboccorb
symbolic_constant_table(28) = navirt_orbitals ! navirtorb
symbolic_constant_table(29) = nbvirt_orbitals ! nbvirtorb
symbolic_constant_table(30) = 1 ! baoccorb
symbolic_constant_table(31) = 1 ! bboccorb
symbolic_constant_table(32) = naocc_orbitals ! eaoccorb
symbolic_constant_table(33) = nbocc_orbitals ! eboccorb
symbolic_constant_table(34) = naocc_orbitals+1 ! bavirtorb
symbolic_constant_table(35) = nbocc_orbitals+1 ! bbvirtorb
symbolic_constant_table(36) = norbitals ! eavirtorb
symbolic_constant_table(37) = norbitals ! ebvirtorb
c----------------------------------------------------------------------------
c Make a pass through the index table to count the number of segments needed.
c----------------------------------------------------------------------------
nsegs = 0
do 100 i = 1, nindex_table
c------------------------------------------------------------------------------
c Set the superindex in the c_subindex_ptr field if this is a subindex type.
c------------------------------------------------------------------------------
if (index_table(c_index_type,i) .eq. subindex) then
c------------------------------------------------------------------------------
c The compiler has filled in the superindex in the bseg field of the table
c as it is written to disk. We must store it in the subindex_ptr field.
c------------------------------------------------------------------------------
superindex = index_table(c_bseg, i) + 1 ! convert to a Fortran index
superindex_type = index_table(c_index_type,superindex)
index_table(c_subindex_ptr,i) = superindex
c------------------------------------------------------------------------------
c Fill in the ranges from the superindex into the index_table entry for the
c subindex.
c------------------------------------------------------------------------------
index_table(c_bseg,i) = index_table(c_bseg,superindex)
index_table(c_eseg,i) = index_table(c_eseg,superindex)
c----------------------------------------------------------------------------
c Compiler puts "norb" in table for some moindex indices.
c Change the symbolic "norb" value to one that is unambiguous.
c----------------------------------------------------------------------------
if (eseg_table .eq. norb) then
if (superindex_type .eq. moindex) then
eseg_table = evirt
else if (superindex_type .eq. moaindex) then
eseg_table = eavirt
else if (superindex_type .eq. mobindex) then
eseg_table = ebvirt
endif
endif
else ! not a subindex
index_table(c_subindex_ptr,i) = 0
endif
bseg_table = index_table(c_bseg,i)
eseg_table = index_table(c_eseg,i)
c----------------------------------------------------------------------------
c Compiler puts "norb" in table for some moindex indices.
c Change the symbolic "norb" value to one that is unambiguous.
c----------------------------------------------------------------------------
if (eseg_table .eq. norb) then
if (index_table(c_index_type,i) .eq. moindex) then
eseg_table = evirt
else if (index_table(c_index_type,i) .eq. moaindex) then
eseg_table = eavirt
else if (index_table(c_index_type,i) .eq. mobindex) then
eseg_table = ebvirt
endif
endif
c----------------------------------------------------------------------------
c If the table segment is a symbolic segment value, translate it now.
c----------------------------------------------------------------------------
if (bseg_table .le. 0) then
bseg = translate_symbolic_constant(bseg_table, naosegs,
* norbitals, nocc_orbitals, naocc_orbitals,
* nbocc_orbitals, mx_ao_seg_size,
* mx_occ_seg_size, mx_virt_seg_size)
else
bseg = bseg_table
call check_index_range(bseg, index_table(c_index_type,i),
* i, naosegs, boccval, eoccval, bvirtval, evirtval,
* baoccval, eaoccval, bavirtval, eavirtval,
* bboccval, eboccval, bbvirtval, ebvirtval)
endif
if (eseg_table .le. 0) then
eseg = translate_symbolic_constant(eseg_table, naosegs,
* norbitals, nocc_orbitals, naocc_orbitals,
* nbocc_orbitals, mx_ao_seg_size,
* mx_occ_seg_size, mx_virt_seg_size)
else
eseg = eseg_table
call check_index_range(eseg, index_table(c_index_type,i),
* i, naosegs, boccval, eoccval, bvirtval, evirtval,
* baoccval, eaoccval, bavirtval, eavirtval,
* bboccval, eboccval, bbvirtval, ebvirtval)
endif
if (index_table(c_index_type,i) .eq. subindex) then
c---------------------------------------------------------------------------
c Loop over the segments of the superindex.
c---------------------------------------------------------------------------
bseg = index_table(c_bseg,superindex)
eseg = index_table(c_eseg,superindex)
nseg_total = 0
do j = bseg, eseg
c---------------------------------------------------------------------------
c Determine the subindex segsize for this segment.
c---------------------------------------------------------------------------
segsize = get_subindex_segsize(superindex_type, j,
* sip_sub_segsize,
* sip_sub_ao_segsize, sip_sub_occ_segsize,
* sip_sub_virt_segsize, boccval, eoccval,
* baoccval, eaoccval, bboccval, eboccval)
c----------------------------------------------------------------------------
c Find the range of orbitals in the superindex segment.
c----------------------------------------------------------------------------
call segment_get_range(superindex_type, j,
* aosegs, naosegs,
* norbitals, nocc_orbitals,
* naocc_orbitals, nbocc_orbitals,
* mx_ao_seg_size, mx_occ_seg_size,
* mx_virt_seg_size,
* brange, erange)
c----------------------------------------------------------------------------
c Calculate the number of subindex segments for this superindex segment.
c----------------------------------------------------------------------------
range = erange - brange + 1
nsubseg = range / segsize
if (nsubseg * segsize .ne. range) nsubseg = nsubseg + 1
nseg_total = nseg_total + nsubseg
enddo
bseg = 1
eseg = nseg_total
endif
c---------------------------------------------------------------------------
c Set remaining fields of index_table entry.
c---------------------------------------------------------------------------
index_table(c_bseg,i) = bseg
index_table(c_eseg,i) = eseg
index_table(c_nsegments,i) = eseg - bseg + 1
c---------------------------------------------------------------------------
c Count the number of segments.
c---------------------------------------------------------------------------
nsegs = nsegs + eseg - bseg + 1
100 continue
c--------------------------------------------------------------------------
c Allocate the memory for the segment_table.
c--------------------------------------------------------------------------
call mem_alloc(segtable, lsegment_table_entry*nsegs, intsize,
* itable, .true., ierr)
if (ierr .ne. 0) then
print *,'Memory allocation error: ',
* ' Cannot allocate segment_table. nsegs = ', nsegs
call abort_job()
endif
isegbase = c_loc64(segtable, itable, intsize)
c--------------------------------------------------------------------------
c Make a second pass through the index_table, creating segment_table
c entries for each segment of each regular index.
c--------------------------------------------------------------------------
nsegment_table = 0
do 200 i = 1, nindex_table
bseg = index_table(c_bseg,i)
eseg = index_table(c_eseg,i)
type = index_table(c_index_type,i)
if (type .eq. subindex) go to 200 ! do normal index entries first
minrange = 1000000
maxrange = 0
do j = bseg, eseg
call segment_get_range(type, j, aosegs, naosegs,
* norbitals, nocc_orbitals,
* naocc_orbitals, nbocc_orbitals,
* mx_ao_seg_size, mx_occ_seg_size,
* mx_virt_seg_size,
* brange, erange)
ktable = itable + nsegment_table * lsegment_table_entry
segtable(ktable + c_index - 1) = i
segtable(ktable + c_segment - 1) = j
segtable(ktable + c_range1 - 1) = brange
segtable(ktable + c_range2 - 1) = erange
segtable(ktable + c_subseg1 - 1) = 0
segtable(ktable + c_subseg2 - 1) = 0
if (brange .gt. erange) then
print *,'Error: Index ',i,' segment ',j,' has ',
* 'brange =',brange,' erange = ',erange,
* ' index type ',type
print *,'Index table:'
do k = 1, nindex_table
print *,'Entry ',k,': ',
* (index_table(l,k),l=1,lindex_table_entry)
enddo
print *,'norbitals ',norbitals,' nocc_orbitals ',
* nocc_orbitals,' naocc_orbitals ',
* naocc_orbitals,' nbocc_orbitals ',
* nbocc_orbitals
call abort_job()
endif
nsegment_table = nsegment_table + 1
minrange = min(brange, minrange)
maxrange = max(erange, maxrange)
enddo
index_table(c_index_size,i) = maxrange - minrange + 1
200 continue
c------------------------------------------------------------------------------
c Make another pass through the index table, creating the segtable entries
c for each subindex.
c------------------------------------------------------------------------------
do 300 i = 1, nindex_table
type = index_table(c_index_type,i)
if (type .ne. subindex) go to 300
c-----------------------------------------------------------------------------
c Determine the superindex and its type, use the superindex size as the
c subindex size.
c-----------------------------------------------------------------------------
superindex = index_table(c_subindex_ptr,i)
type = index_table(c_index_type, superindex)
index_table(c_index_size,i) =
* index_table(c_index_size,superindex)
c----------------------------------------------------------------------------
c Loop over the segments of the superindex.
c----------------------------------------------------------------------------
bseg = index_table(c_bseg, superindex)
eseg = index_table(c_eseg, superindex)
subsegment_counter = 0
do j = bseg, eseg
c----------------------------------------------------------------------------
c Recalculate the brange, erange of the superindex segment.
c----------------------------------------------------------------------------
call segment_get_range(type, j, aosegs, naosegs,
* norbitals, nocc_orbitals,
* naocc_orbitals, nbocc_orbitals,
* mx_ao_seg_size, mx_occ_seg_size,
* mx_virt_seg_size,
* brange, erange)
c----------------------------------------------------------------------------
c Determine the correct segment size to use for this subindex segment.
c----------------------------------------------------------------------------
segsize = get_subindex_segsize(type, j, sip_sub_segsize,
* sip_sub_ao_segsize, sip_sub_occ_segsize,
* sip_sub_virt_segsize, boccval, eoccval,
* baoccval, eaoccval, bboccval, eboccval)
c----------------------------------------------------------------------------
c Determine the number of subindex segments needed to fill up the
c superindex segment.
c----------------------------------------------------------------------------
range = erange-brange+1
nsubseg = range/segsize
if (segsize * nsubseg .ne. range)
* nsubseg = nsubseg + 1
norb_subseg = range / nsubseg ! orbitals per subsegment
nrem = range - norb_subseg * nsubseg ! num extra segs
c----------------------------------------------------------------------------
c Fill in the subindex segment table entries.
c----------------------------------------------------------------------------
brange_s = brange
do k = 1, nsubseg
erange_s = brange_s + norb_subseg - 1
if (k .le. nrem) erange_s = erange_s + 1
subsegment_counter = subsegment_counter + 1
ktable = itable + nsegment_table * lsegment_table_entry
segtable(ktable + c_index - 1) = i
segtable(ktable + c_segment - 1) = subsegment_counter
segtable(ktable + c_range1 - 1) = brange_s
segtable(ktable + c_range2 - 1) = erange_s
segtable(ktable + c_subseg1 - 1) = 0
segtable(ktable + c_subseg2 - 1) = 0
nsegment_table = nsegment_table + 1
brange_s = erange_s + 1
enddo ! k
enddo ! j
300 continue ! i
c-----------------------------------------------------------------------------
c Now make another pass, indexing the subsegment ranges for each superindex
c segment. This will be used later in "do ii in i" constructs.
c-----------------------------------------------------------------------------
call set_subsegment_ranges(index_table, nindex_table,
* segtable(itable), nsegment_table)
c------------------------------------------------------------------------------
c Determine the stack size for each individual type of data used.
c------------------------------------------------------------------------------
call determine_stack_blocksizes(index_table, nindex_table,
* segtable(itable), nsegment_table, boccval, eoccval,
* baoccval, eaoccval, bboccval, eboccval,
* stack_blocksizes, nstacks)
return
end
integer function translate_symbolic_constant(iseg, naosegs,
* norbitals, nocc_orbitals,
* naocc_orbitals, nbocc_orbitals,
* mx_ao_seg_size, mx_occ_seg_size,
* mx_virt_seg_size)
implicit none
include 'interpreter.h'
include 'int_gen_parms.h'
integer iseg, naosegs, norbitals, nocc_orbitals
integer mx_ao_seg_size, mx_occ_seg_size, mx_virt_seg_size
integer naocc_orbitals, nbocc_orbitals
integer seg, bo, eo, bv, ev
integer bao, eao, bav, eav
integer bbo, ebo, bbv, ebv
bo = 1
eo = (nocc_orbitals - 1) / mx_occ_seg_size + 1
bv = eo + 1
ev = (norbitals - nocc_orbitals - 1) / mx_virt_seg_size + bv
bao = 1
eao = (naocc_orbitals - 1) / mx_occ_seg_size + 1
bav = eao + 1
eav = (norbitals -naocc_orbitals - 1) / mx_virt_seg_size + bav
bbo = 1
ebo = (nbocc_orbitals - 1) / mx_occ_seg_size + 1
bbv = ebo + 1
ebv = (norbitals - nbocc_orbitals - 1) / mx_virt_seg_size + bbv
if (iseg .eq. norb) then
seg = naosegs
else if (iseg .eq. bocc) then
seg = bo
else if (iseg .eq. eocc) then
seg = eo
else if (iseg .eq. bvirt) then
seg = bv
else if (iseg .eq. evirt) then
seg = ev
else if (iseg .eq. naocc) then
seg = naocc_orbitals
else if (iseg .eq. baocc) then
seg = bao
else if (iseg .eq. eaocc) then
seg = eao
else if (iseg .eq. bavirt) then
seg = bav
else if (iseg .eq. eavirt) then
seg = eav
else if (iseg .eq. nbocc) then
seg = nbocc_orbitals
else if (iseg .eq. bbocc) then
seg = bbo
else if (iseg .eq. ebocc) then
seg = ebo
else if (iseg .eq. bbvirt) then
seg = bbv
else if (iseg .eq. ebvirt) then
seg = ebv
else if (iseg .eq. noccorb) then
seg = nocc_orbitals
else if (iseg .eq. nvirtorb) then
seg = norbitals - nocc_orbitals
else if (iseg .eq. boccorb) then
seg = 1
else if (iseg .eq. eoccorb) then
seg = nocc_orbitals
else if (iseg .eq. bvirtorb) then
seg = nocc_orbitals + 1
else if (iseg .eq. evirtorb) then
seg = norbitals
else if (iseg .eq. naoccorb) then
seg = naocc_orbitals
else if (iseg .eq. nboccorb) then
seg = nbocc_orbitals
else if (iseg .eq. navirtorb) then
seg = norbitals - naocc_orbitals
else if (iseg .eq. nbvirtorb) then
seg = norbitals - nbocc_orbitals
else if (iseg .eq. baoccorb) then
seg = 1
else if (iseg .eq. bboccorb) then
seg = 1
else if (iseg .eq. eaoccorb) then
seg = naocc_orbitals
else if (iseg .eq. eboccorb) then
seg = nbocc_orbitals
else if (iseg .eq. bavirtorb) then
seg = naocc_orbitals + 1
else if (iseg .eq. bbvirtorb) then
seg = nbocc_orbitals + 1
else if (iseg .eq. eavirtorb) then
seg = norbitals
else if (iseg .eq. ebvirtorb) then
seg = norbitals
else if (iseg .eq. cc_iter_cons) then
seg = cc_iter
else if (iseg .eq. cc_hist_cons) then
seg = cc_hist
else if (iseg .eq. cc_beg_cons) then
seg = cc_beg
else if (iseg .eq. scf_iter_cons) then
seg = scf_iter
else if (iseg .eq. scf_hist_cons) then
seg = scf_hist
else if (iseg .eq. scf_beg_cons) then
seg = scf_beg
else if (iseg .eq. natoms_cons) then
seg = ncenters
else if (iseg .eq. subb_parm) then
seg = subb
else if (iseg .eq. sube_parm) then
seg = sube
else if (iseg .eq. sip_sub_segsize_parm) then
seg = sip_sub_segsize
else if (iseg .eq. sip_sub_occ_segsize_parm) then
seg = sip_sub_occ_segsize
else if (iseg .eq. sip_sub_virt_segsize_parm) then
seg = sip_sub_virt_segsize
else if (iseg .eq. sip_sub_ao_segsize_parm) then
seg = sip_sub_ao_segsize
else
print *,'Error in translate_symbolic_constant: ',
* 'Unknown symbolic constant ',iseg
call abort_job()
endif
translate_symbolic_constant = seg
return
end
subroutine segment_get_range(type, seg, aosegs, naosegs,
* norbitals, nocc_orbitals,
* naocc_orbitals, nbocc_orbitals,
* mx_ao_seg_size, mx_occ_seg_size,
* mx_virt_seg_size,
* brange, erange)
implicit none
include 'interpreter.h'
integer type, seg, naosegs, norbitals, nocc_orbitals
integer naocc_orbitals, nbocc_orbitals
integer no_per_seg, no_left, nv_per_seg, nv_left, nvorbitals
integer nosegs, nvsegs
integer mx_ao_seg_size, mx_occ_seg_size, mx_virt_seg_size,
* brange, erange
integer aosegs(naosegs)
if (type .eq. aoindex) then
if (seg .eq. 1) then
brange = 1
else
brange = aosegs(seg-1) + 1
endif
erange = aosegs(seg)
else if (type .eq. moindex) then
nosegs = (nocc_orbitals - 1) / mx_occ_seg_size + 1
if (seg .le. nosegs) then
no_per_seg = (nocc_orbitals - 1)/nosegs
no_left = nocc_orbitals - nosegs * no_per_seg
if (seg .le. no_left) then
brange = (seg-1) * (no_per_seg+1) + 1
erange = min0(nocc_orbitals, brange + no_per_seg)
else
brange = no_left + (seg-1)*no_per_seg + 1
erange = min0(nocc_orbitals, brange + no_per_seg-1)
endif
else
nvorbitals = norbitals - nocc_orbitals
nvsegs = (norbitals - nocc_orbitals - 1) /
* mx_virt_seg_size + 1
nv_per_seg = (nvorbitals - 1)/nvsegs
nv_left = nvorbitals - nvsegs * nv_per_seg
if (seg .le. nosegs + nv_left) then
brange = (seg-nosegs-1) * (nv_per_seg + 1) +
* nocc_orbitals + 1
erange = min0(norbitals, brange + nv_per_seg)
else
brange = nv_left + (seg-nosegs-1)*nv_per_seg +
* nocc_orbitals + 1
erange = min0(norbitals, brange + nv_per_seg - 1)
endif
endif
else if (type .eq. moaindex) then
nosegs = (naocc_orbitals - 1) / mx_occ_seg_size + 1
nvsegs = (norbitals - naocc_orbitals - 1) /
* mx_virt_seg_size + 1
if (seg .le. nosegs) then
no_per_seg = (naocc_orbitals - 1)/nosegs
no_left = naocc_orbitals - nosegs * no_per_seg
if (seg .le. no_left) then
brange = (seg-1) * (no_per_seg+1) + 1
erange = min0(naocc_orbitals, brange + no_per_seg)
else
brange = no_left + (seg-1)*no_per_seg + 1
erange = min0(naocc_orbitals, brange + no_per_seg-1)
endif
else
nvorbitals = norbitals - naocc_orbitals
nv_per_seg = (nvorbitals - 1)/nvsegs
nv_left = nvorbitals - nvsegs * nv_per_seg
if (seg .le. nosegs + nv_left) then
brange = (seg-nosegs-1) * (nv_per_seg + 1) +
* naocc_orbitals + 1
erange = min0(norbitals, brange + nv_per_seg)
else
brange = nv_left + (seg-nosegs-1)*nv_per_seg +
* naocc_orbitals + 1
erange = min0(norbitals, brange + nv_per_seg - 1)
endif
endif
else if (type .eq. mobindex) then
nosegs = (nbocc_orbitals - 1) / mx_occ_seg_size + 1
nvsegs = (norbitals - nbocc_orbitals - 1) /
* mx_virt_seg_size + 1
if (seg .le. nosegs) then
no_per_seg = (nbocc_orbitals - 1)/nosegs
no_left = nbocc_orbitals - nosegs * no_per_seg
if (seg .le. no_left) then
brange = (seg-1) * (no_per_seg+1) + 1
erange = min0(nbocc_orbitals, brange + no_per_seg)
else
brange = no_left + (seg-1)*no_per_seg + 1
erange = min0(nbocc_orbitals, brange + no_per_seg-1)
endif
else
nvorbitals = norbitals - nbocc_orbitals
nv_per_seg = (nvorbitals - 1)/nvsegs
nv_left = nvorbitals - nvsegs * nv_per_seg
if (seg .le. nosegs + nv_left) then
brange = (seg-nosegs-1) * (nv_per_seg + 1) +
* nbocc_orbitals + 1
erange = min0(norbitals, brange + nv_per_seg)
else
brange = nv_left + (seg-nosegs-1)*nv_per_seg +
* nbocc_orbitals + 1
erange = min0(norbitals, brange + nv_per_seg - 1)
endif
endif
else if (type .eq. simple_index) then
brange = seg
erange = seg
else if (type .eq. laindex) then
brange = 1
erange = 1
else if (type .eq. subindex) then
brange = seg
erange = seg
else
print *,'Error in segment_get_range: Unknown type ',type
call abort_job()
endif
return
end
subroutine check_index_range(seg, type, index_id, naosegs,
* ibocc, ieocc, ibvirt, ievirt,
* ibaocc, ieaocc, ibavirt, ieavirt,
* ibbocc, iebocc, ibbvirt, iebvirt)
c--------------------------------------------------------------------------
c Verifies that a given segment is within the actual range for its
c index type. If an error is detected, an error message is printed,
c and the job aborts.
c--------------------------------------------------------------------------
implicit none
include 'interpreter.h'
integer seg, type, naosegs, ibocc, ieocc, ibvirt, ievirt
integer ibavirt, ieavirt, ibaocc, ieaocc
integer ibbvirt, iebvirt, ibbocc, iebocc
integer seg1, seg2, ierr
integer index_id
ierr = 0
if (type .eq. aoindex) then
if (seg .lt. 1 .or. seg .gt. naosegs) then
ierr = 1
seg1 = 1
seg2 = naosegs
endif
else if (type .eq. moindex) then
if (seg .lt. ibocc .or. seg .gt. ievirt) then
ierr = 1
seg1 = ibocc
seg2 = ievirt
endif
else if (type .eq. moaindex) then
if (seg .lt. ibaocc .or. seg .gt. ieavirt) then
ierr = 1
seg1 = ibaocc
seg2 = ieavirt
endif
else if (type .eq. mobindex) then
if (seg .lt. ibbocc .or. seg .gt. iebvirt) then
ierr = 1
seg1 = ibbocc
seg2 = iebvirt
endif
else if (type .eq. simple_index) then
if (seg .le. 0) then
print *,'Error: Invalid range for index number ',index_id
print *,'Range must be > 0, code has index value of ',
* seg
call abort_job()
endif
else if (type .eq. laindex) then
else if (type .eq. subindex) then
else
print *,'Error: Invalid index type in check_index_range: ',
* 'Index = ',index_id, ' Type = ',type
call abort_job()
endif
if (ierr .eq. 1) then
print *,'Error: Index range error for index ',index_id,
* ' type = ',type
print *,'Index should be between ',seg1,' and ',seg2
call abort_job()
endif
return
end
integer function get_subindex_segsize(superindex_type, seg,
* sip_sub_segsize,
* sip_sub_ao_segsize, sip_sub_occ_segsize,
* sip_sub_virt_segsize, boccval, eoccval,
* baoccval, eaoccval, bboccval, eboccval)
c---------------------------------------------------------------------------
c Function to return the correct segment size for a subindex segment
c corresponding to segment "seg" of a superindex of type "superindex_type".
c----------------------------------------------------------------------------
implicit none
include 'interpreter.h'
integer superindex_type, seg
integer sip_sub_segsize, sip_sub_ao_segsize, sip_sub_occ_segsize,
* sip_sub_virt_segsize
integer boccval, eoccval, baoccval, eaoccval, bboccval, eboccval
if (superindex_type .eq. aoindex) then
get_subindex_segsize = sip_sub_ao_segsize
else if (superindex_type .eq. simple_index) then
get_subindex_segsize = sip_sub_segsize
else if (superindex_type .eq. moindex) then
if (seg .ge. boccval .and. seg .le. eoccval) then
get_subindex_segsize = sip_sub_occ_segsize
else
get_subindex_segsize = sip_sub_virt_segsize
endif
else if (superindex_type .eq. moaindex) then
if (seg .ge. baoccval .and. seg .le. eaoccval) then
get_subindex_segsize = sip_sub_occ_segsize
else
get_subindex_segsize = sip_sub_virt_segsize
endif
else if (superindex_type .eq. mobindex) then
if (seg .ge. bboccval .and. seg .le. eboccval) then
get_subindex_segsize = sip_sub_occ_segsize
else
get_subindex_segsize = sip_sub_virt_segsize
endif
endif
return
end
subroutine set_subsegment_ranges(index_table, nindex_table,
* segment_table, nsegment_table)
c-------------------------------------------------------------------------
c For each superindex segment, fills in the beginning and ending
c segment of its corresponding subindex.
c-------------------------------------------------------------------------
implicit none
include 'interpreter.h'
integer nsegment_table
integer nindex_table
integer index_table(lindex_table_entry, nindex_table)
integer segment_table(lsegment_table_entry, nsegment_table)
integer i, j, k
integer subindex_seg, superindex, super_bseg, super_eseg
integer bseg, eseg
do k = 1, nindex_table
if (index_table(c_index_type, k) .eq. subindex) then
c----------------------------------------------------------------------------
c We have a subindex. Process all the segments of its superindex.
c----------------------------------------------------------------------------
superindex = index_table(c_subindex_ptr,k)
super_bseg = index_table(c_bseg, superindex)
super_eseg = index_table(c_eseg, superindex)
do j = super_bseg, super_eseg
c---------------------------------------------------------------------------
c Find the bseg and eseg of the subindex corresponding to superindex
c segment j.
c---------------------------------------------------------------------------
call get_subrange_segments(superindex, j, k,
* index_table, nindex_table,
* segment_table, nsegment_table,
* bseg, eseg)
c----------------------------------------------------------------------------
c Now look up the segment_table entry for this superindex segment, and
c store the bseg and eseg. This data may be used in a "do ii in i"
c type loop.
c----------------------------------------------------------------------------
do i = 1, nsegment_table
if (segment_table(c_index,i) .eq. superindex .and.
* segment_table(c_segment,i) .eq. j) then
segment_table(c_subseg1,i) = bseg
segment_table(c_subseg2,i) = eseg
go to 100
endif
enddo ! i
100 continue
enddo ! j
endif
enddo ! k
return
end
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