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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 compute_batch2(array_table,
* narray_table, index_table,
* nindex_table, segment_table, nsegment_table,
* block_map_table, nblock_map_table,
* scalar_table, nscalar_table,
* address_table, op)
c--------------------------------------------------------------------------
implicit none
include 'mpif.h'
include 'interpreter.h'
include 'int_gen_parms.h'
include 'trace.h'
include 'parallel_info.h'
#ifdef ALTIX
include 'sheap.h'
#endif
integer narray_table, nindex_table, nsegment_table,
* nblock_map_table, array
integer op(loptable_entry)
integer array_table(larray_table_entry, narray_table)
integer index_table(lindex_table_entry, nindex_table)
integer segment_table(lsegment_table_entry, nsegment_table)
integer block_map_table(lblock_map_entry, nblock_map_table)
integer nscalar_table
double precision scalar_table(nscalar_table)
integer*8 address_table(narray_table), get_index_from_base
integer*8 get_block_data_index
integer find_current_block, block
integer array_type, nindex, inda(2), indb(2)
logical direct_flag
integer i, j, k
integer nind, nsend
integer ierr, handle
integer blk, blkndx, maxblk
integer*8 iarray, farray, indblk, get_block_index
integer*8 integral_scr
integer ind, seg, val1(mx_array_index), val2(mx_array_index)
integer msg(len_sip_server_message)
integer flag
integer stack
double precision x(1)
double precision dbuf(1), temp
integer ibuf(1)
#ifdef ALTIX
pointer (dptr, dbuf)
pointer (xptr, x)
pointer (iptr, ibuf)
#else
common dbuf, x
equivalence (ibuf(1), dbuf(1))
#endif
common /d2int_com/jatom, jx, jcenter
integer jatom, jx, jcenter
array = op(c_result_array)
direct_flag = .false.
#ifdef ALTIX
iptr = ishptr
dptr = dshptr
xptr = dshptr
#endif
c------------------------------------------------------------------------
c Make sure the requested block exists. create_current_block will
c create the block if it does not exist, and simply return if the
c block is already present.
c------------------------------------------------------------------------
call create_current_block(array,array_table,
* narray_table, index_table,
* nindex_table, segment_table, nsegment_table,
* block_map_table, nblock_map_table, op,
* .true., direct_flag, blk, ierr)
blkndx = ierr
call get_block_computed_flag(array, blk, blkndx, flag)
if (flag .eq. 0) then
call set_opblock(array, blk, blkndx, op)
call set_block_computed_flag(array, blk, blkndx, 1)
endif
stack = array_table(c_array_stack,array)
indblk = get_block_index(array, blk, stack,
* blkndx, x, .true.)
c--------------------------------------------------------------------------
c Get the segment ranges for each index of the integral array.
c--------------------------------------------------------------------------
nind = array_table(c_nindex,array)
if (nind .ne. 4) then
print *,'Error: local_integral_block was called with array ',
* array,' which has ',nind,' indices.'
print *,' This routine requires 4 indices.'
call abort_job()
endif
do i = 1, nind
ind = array_table(c_index_array1+i-1,array)
seg = index_table(c_current_seg,ind)
call get_index_segment(ind, seg, segment_table,
* nsegment_table, index_table,
* nindex_table, val1(i), val2(i))
enddo
c--------------------------------------------------------------------------
c Form the address of the current data block.
c--------------------------------------------------------------------------
block = find_current_block(array, array_table(1,array),
* index_table, nindex_table,
* segment_table, nsegment_table,
* block_map_table, blkndx)
stack = array_table(c_array_stack, array)
indblk = get_block_data_index(array, block, stack,
* blkndx, x)
c---------------------------------------------------------------------------
c Compute the block of integrals.
c---------------------------------------------------------------------------
if (intpkg .eq. flocke_package) then
integral_scr = dpkgscr
maxblk = zmax
else if (intpkg .eq. gamess_package .or.
* intpkg .eq. gamess_derivative_package) then
integral_scr = i0wrk
maxblk = 15**4 ! max. angular momentum for GAMESS is 15.
endif
c----------------------------------------------------------------------------
c Get the coefficient array.
c----------------------------------------------------------------------------
c if (jx .eq. 2) then
array = 13
c else
c array = 2
c endif
array_type = array_table(c_array_type, array)
if (array_type .ne. static_array) then
print *,'Error: Coefficient arrays in integral calc
* must be static.'
call abort_job()
endif
nindex = array_table(c_nindex, array)
if (nindex .ne. 2) then
print *,'Error: Coefficient array must have ',
* 'two indices.'
call abort_job()
endif
do i = 1, nindex
na = array_table(c_index_array1+i-1,array)
inda(i) = index_table(c_index_size, na) ! pick up length of index
enddo
c---------------------------------------------------------------------------
c Look up each array's address.
c---------------------------------------------------------------------------
iarray = get_index_from_base(address_table(array), x, 2)
c call scfa(x(iarray),nindex, inda(1),inda(2))
c----------------------------------------------------------------------------
c Get the output array.
c----------------------------------------------------------------------------
array = 17 ! Fockrohf_a for a placeholder
array_type = array_table(c_array_type, array)
if (array_type .ne. static_array) then
print *,'Error: Fock arrays in integral calc
* must be static.'
call abort_job()
endif
nindex = array_table(c_nindex, array)
if (nindex .ne. 2) then
print *,'Error: Fock array must have ',
* 'two indices.'
call abort_job()
endif
do i = 1, nindex
na = array_table(c_index_array1+i-1,array)
indb(i) = index_table(c_index_size, na) ! pick up length of index
enddo
c---------------------------------------------------------------------------
c Look up each array's address.
c---------------------------------------------------------------------------
farray = get_index_from_base(address_table(array), x, 2)
if (.not. dryrun)
* call compute_integrals2(val1(1),val2(1), val1(2),val2(2),
* val1(3),val2(3),val1(4),val2(4),
* dbuf(integral_scr),maxblk, ibuf(ipkgscr),
* dbuf(icoord),dbuf(ipcoeff),dbuf(ialpha),
* ibuf(iccbeg), ibuf(iccend),
* x(indblk), nsend,
* x(iarray), 1, inda(1), 1,inda(2),
* x(farray))
return
end
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