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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 eomroot_print(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--------------------------------------------------------------------------
c
c
c--------------------------------------------------------------------------
implicit none
include 'interpreter.h'
include 'trace.h'
#ifdef ALTIX
include 'sheap.h'
#endif
integer narray_table, nindex_table, nsegment_table,
* nblock_map_table
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 type(mx_array_index)
integer nscalar_table
double precision scalar_table(nscalar_table)
integer*8 address_table(narray_table)
integer*8 iarray, ievec, get_index_from_base
integer i, j, n1, n2, n3, n4
integer array, evec_array
integer array_type, evec_type
integer nindex, nindex_evec
integer sind, ind(mx_array_index)
integer seg, index(mx_array_index), val1(mx_array_index),
* val2(mx_array_index), junk
integer block, blkndx
integer find_current_block
integer*8 get_block_index
integer stack
double precision x(1)
#ifdef ALTIX
pointer (dptr, x)
#else
common x
#endif
if (dryrun) return
#ifdef ALTIX
dptr = dshptr
#endif
c----------------------------------------------------------------------------
c Locate the data for the input matrix which is to be analyses.
c---------------------------------------------------------------------------
array = op(c_result_array)
array_type = array_table(c_array_type, array)
nindex = array_table(c_nindex, array)
if (array .eq. 0) then
print *,'Error: The first argument in return_sval
* must be an array.'
print *,(op(i),i=1,loptable_entry)
call abort_job()
endif
if (nindex .ne. 2) then
write(6,*) ' The first array in eomroot_print must have two
* indices.'
write(6,*) ' Number given =', nindex
call abort_job()
endif
do i = 1, nindex
ind(i) = array_table(c_index_array1+i-1,array)
enddo
c---------------------------------------------------------------------------
c Look up its address.
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)
iarray = get_block_index(array, block, stack, blkndx, x, .true.)
n1 = index_table(c_index_size, ind(1)) ! pick up length of index
n2 = index_table(c_index_size, ind(2)) ! pick up length of index
c---------------------------------------------------------------------------
c Find the indices of the array block.
c---------------------------------------------------------------------------
do i = 1, nindex
index(i) = array_table(c_index_array1+i-1,array)
type(i) = index_table(c_index_type, index(i))
seg = index_table(c_current_seg,index(i))
c-------------------------------------------------------------------------
c Get segment ranges.
c-------------------------------------------------------------------------
call get_index_segment(index(i), seg, segment_table,
* nsegment_table, index_table,
* nindex_table, val1(i), val2(i))
enddo
c----------------------------------------------------------------------------
c Locate the scalar.
c---------------------------------------------------------------------------
evec_array = op(c_op1_array)
evec_type = array_table(c_array_type, evec_array)
nindex_evec = array_table(c_nindex, evec_array)
if (evec_type .ne. scalar_value) return
if (evec_array .lt. 1 .or. evec_array .gt. narray_table) then
print *,'Error: Invalid scalar in return_sval, line ',
* current_line
print *,'Array index is ',array,' Allowable values are ',
* ' 1 through ',narray_table
call abort_job()
endif
sind = array_table(c_scalar_index, evec_array)
if (sind .lt. 1 .or. sind .gt. nscalar_table) then
print *,'Scalar table index out of range in return_sval, ',
* 'line ',current_line
print *,'Index for array ',evec_array,' is ',ind,' should be ',
* 'between 1 and ',nscalar_table
call abort_job()
endif
call doeomroot_print(x(iarray),scalar_table(sind),
* val1(1),val2(1),val1(2),val2(2))
return
end
subroutine doeomroot_print(array1,sval,a1,a2,b1,b2)
c---------------------------------------------------------------------------
c
c
c---------------------------------------------------------------------------
implicit none
include 'interpreter.h'
include 'int_gen_parms.h'
include 'parallel_info.h'
c
integer a, a1, a2, b, b1, b2
double precision array1(a1:a2,b1:b2), sval, stemp
if (me .eq. 0)then
if (sval .eq. 1) then
write(6,*) ' '
write(6,*) ' ---------------------------------------- '
write(6,*) ' EOM-CCSD energies '
write(6,*) ' root Hartree eV '
write(6,*) ' ---------------------------------------- '
endif
c
do a = a1, a2
stemp=array1(a,a)
write(6,100) a, stemp, stemp*27.2113957
enddo
if (sval .eq. 12) then
write(6,*) ' '
write(6,*) ' ---------------------------------------- '
write(6,*) ' ---------------------------------------- '
write(6,*) ' '
endif
c
endif
100 format(I4,5x,F12.8,5x,F12.8)
c
return
end
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