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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 comp_return_yz(z, da1, da2, db1, db2, nsend)
c---------------------------------------------------------------------------
c Computes the set of YZ integrals
c---------------------------------------------------------------------------
implicit none
include 'int_gen_parms.h'
include 'machine_types.h'
#ifdef ALTIX
include 'sheap.h'
#endif
integer me, type
integer adim, bdim, nsend
integer da1, da2, db1, db2
double precision density(da1:da2, db1:db2)
double precision z(da1:da2, db1:db2)
double precision dbuf(1)
integer ibuf(1)
#ifdef ALTIX
pointer (iptr, ibuf)
pointer (dptr, dbuf)
#else
common dbuf
equivalence (ibuf, dbuf)
#endif
double precision sum
integer icounter, icounter1
integer i, ix, m, n, nfirst, nints, nalpha, ncoeff, iatom, ncsum
integer component
integer a, b, a1,a2,b1,b2,lastao, igrad
integer m1, m2, n1, n2
integer der1x, der1y, der1z
integer der2x, der2y, der2z
integer dercx, dercy, dercz
integer ixderc
integer ind(2)
integer flopcount
logical spherical
integer max_dim_coeff
parameter (max_dim_coeff = 5000)
integer ccbeg_pack(max_dim_coeff), ccend_pack(max_dim_coeff)
double precision alpha_pack(max_dim_coeff),
* pcoeff_pack(max_dim_coeff)
double precision xn(max_centers), yn(max_centers),
* zn(max_centers)
double precision x1,y1,z1,x2,y2,z2, y
#ifdef ALTIX
iptr = ishptr
dptr = dshptr
#endif
spherical = (ispherical .eq. 1)
lastao = end_nfps(nshells)
ind(1) = 1
ind(2) = 2
c ---------------------------------------------------------------------------
c Set up send data.
c ---------------------------------------------------------------------------
adim = da2-da1+1
bdim = db2-db1+1
nsend = adim*bdim
if (nsend .lt. 0) then
print *,'ERROR IN COMP_FOCK_DER ',me,' nsend = ',nsend
print *,'adim,bdim = ',adim,bdim
call abort_job()
endif
c----------------------------------------------------------------------------
c Clear the output array.
c----------------------------------------------------------------------------
do b = db1,db2
do a = da1,da2
Z(a,b) = 0.d0
enddo
enddo
c-------------------------------------------------------------------------
c Find the shells we need to loop over for this block of density data.
c--------------------------------------------------------------------------
call lookup_shell(end_nfps, nshells, da1, m1)
call lookup_shell(end_nfps, nshells, da2, m2)
call lookup_shell(end_nfps, nshells, db1, n1)
call lookup_shell(end_nfps, nshells, db2, n2)
c-------------------------------------------------------------------------
c Build an array of coordinates per atom.
c-------------------------------------------------------------------------
do m = 1, nshells
iatom = atom(m)
xn(iatom) = dbuf(icoord+3*(m-1))
yn(iatom) = dbuf(icoord+3*(m-1)+1)
zn(iatom) = dbuf(icoord+3*(m-1)+2)
enddo
c-------------------------------------------------------------------------
c Calculate the integrals over the necessary shell blocks.
c-------------------------------------------------------------------------
icounter = 0
do m = m1, m2
do n = n1, n2
ncsum = ncfps(m) + ncfps(n)
x1 = dbuf(icoord+3*(m-1))
y1 = dbuf(icoord+3*(m-1)+1)
z1 = dbuf(icoord+3*(m-1)+2)
x2 = dbuf(icoord+3*(n-1))
y2 = dbuf(icoord+3*(n-1)+1)
z2 = dbuf(icoord+3*(n-1)+2)
call pack_coeffs_oed(dbuf(ialpha), ixalpha, dbuf(ipcoeff),
* ixpcoef, ncfps, npfps, m, n,
* alpha_pack, nalpha, pcoeff_pack,
* ncoeff, ibuf(iccbeg), ibuf(iccend),
* indx_cc,
* ccbeg_pack, ccend_pack,
* max_dim_coeff)
c ------------------------------------------------------------------------
c Compute the YZ integrals.
c ------------------------------------------------------------------------
call oed__gener_xyz_batch(intmax, zmax, nalpha, ncoeff,
* ncsum, ncfps(m), ncfps(n), npfps(m),npfps(n),
* ivangmom(m), ivangmom(n), x1,y1,z1,x2,y2,z2,
* alpha_pack,
* pcoeff_pack, ccbeg_pack, ccend_pack,
* spherical, .false., ibuf(ipkgscr),0,1,1, nints,
* nfirst, dbuf(dpkgscr))
if (nints .gt. 0) then
a2 = end_nfps(m)
if (m .eq. 1) then
a1 = 1
else
a1 = end_nfps(m-1)+1
endif
b2 = end_nfps(n)
if (n .eq. 1) then
b1 = 1
else
b1 = end_nfps(n-1)+1
endif
call move_integrals2(z, da1,da2,db1,db2,
* dbuf(dpkgscr+nfirst-1),a1,a2,b1,b2)
icounter = icounter + nints
endif ! (nints .gt. 0) then
enddo ! n shells
enddo ! m shells
return
end
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