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/dports/science/siesta/siesta-4.1.5/Util/Plrho/
H A Dplatom.f39 double precision cell(3,3), r2ij(maxna), range, ratom, rij,
41 external ratom
79 range = (ratom(iza(ia))+ratom(iza(ja))) *
122 double precision function ratom( z ) function
142 ratom = ri(i)
147 ratom = 0.d0
/dports/converters/wkhtmltopdf/qt-5db36ec/src/3rdparty/webkit/Source/ThirdParty/ANGLE/src/compiler/preprocessor/
H A Dsymbols.c244 int rname, ratom; in LookUpLocalSymbol() local
246 ratom = GetReversedAtom(atable, atom); in LookUpLocalSymbol()
252 if (rname == ratom) { in LookUpLocalSymbol()
255 if (rname > ratom) { in LookUpLocalSymbol()
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_linres_current.F1338 REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: ratom local
1349 ALLOCATE (ratom(3, natms))
1405 DEALLOCATE (ratom)
1502 ratom(:, natms_local) = r(:)
1568 DEALLOCATE (buf, ratom, atms_pnt, nrm_atms_pnt)
1613 ALLOCATE (ratom(3, natms))
1644 box_data(:, i) = ratom(:, iatom)
1787 WRITE (*, *) 'ratom', ratom(:, iatom)
1798 DEALLOCATE (ratom)
1945 ratom(:, natms_local1) = r(:)
[all …]
H A Dqs_linres_atom_current.F1196 harmonics, do_igaim, ratom, natm_gauge, & argument
1205 REAL(dp), INTENT(IN) :: ratom(:, :) local
1374 pra = point - ratom(:, iatom)
1378 prb = point - ratom(:, jatom)
1392 res = res + ratom(ixyz, iatom)*buf(iatom)
1426 REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: ratom local
1460 ALLOCATE (ratom(3, natm_tot))
1489 ratom(:, natm_gauge) = r(:)
1501 ratom, natm_gauge, iB, idir, ispin)
1507 DEALLOCATE (ratom)
H A Dqs_linres_epr_nablavks.F126 REAL(KIND=dp), DIMENSION(3) :: rap, ratom, roffset, rpoint local
364 ratom = particle_set(iatom)%r
527 ratom = particle_set(iatom)%r
592 arg = DOT_PRODUCT(v_coulomb_gspace%pw%pw_grid%g(:, ig), ratom)
639 ratom = particle_set(iatom)%r
648 rap = rpoint - ratom
H A Dqs_pdos.F177 ratom(3) local
449 ratom = particle_set(iatom)%r
450 r_vec = pbc(ratom, r, cell)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_linres_current.F1521 REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: ratom local
1532 ALLOCATE (ratom(3, natms))
1588 DEALLOCATE (ratom)
1685 ratom(:, natms_local) = r(:)
1751 DEALLOCATE (buf, ratom, atms_pnt, nrm_atms_pnt)
1796 ALLOCATE (ratom(3, natms))
1827 box_data(:, i) = ratom(:, iatom)
1970 WRITE (*, *) 'ratom', ratom(:, iatom)
1981 DEALLOCATE (ratom)
2128 ratom(:, natms_local1) = r(:)
[all …]
H A Dqs_linres_atom_current.F1196 harmonics, do_igaim, ratom, natm_gauge, & argument
1205 REAL(dp), INTENT(IN) :: ratom(:, :) local
1374 pra = point - ratom(:, iatom)
1378 prb = point - ratom(:, jatom)
1392 res = res + ratom(ixyz, iatom)*buf(iatom)
1426 REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: ratom local
1460 ALLOCATE (ratom(3, natm_tot))
1489 ratom(:, natm_gauge) = r(:)
1501 ratom, natm_gauge, iB, idir, ispin)
1507 DEALLOCATE (ratom)
H A Dqs_linres_epr_nablavks.F128 REAL(KIND=dp), DIMENSION(3) :: rap, ratom, roffset, rpoint local
372 ratom = particle_set(iatom)%r
535 ratom = particle_set(iatom)%r
600 arg = DOT_PRODUCT(v_coulomb_gspace%pw%pw_grid%g(:, ig), ratom)
647 ratom = particle_set(iatom)%r
656 rap = rpoint - ratom
H A Dqs_pdos.F177 ratom(3) local
449 ratom = particle_set(iatom)%r
450 r_vec = pbc(ratom, r, cell)
/dports/science/openbabel/openbabel-3.1.1/tools/
H A Dobrms.cpp97 const OBAtom *ratom = ref->GetAtom(map[i].first + 1); in operator ()() local
99 assert(ratom && tatom); in operator ()()
103 refcoord[3 * i + c] = ratom->GetVector()[c]; in operator ()()
/dports/science/octopus/octopus-10.5/src/ions/
H A Dsimul_box.F90879 subroutine simul_box_periodic_atom_in_box(sb, geo, ratom) argument
882 FLOAT, intent(inout) :: ratom(:)
892 xx(1:pd) = matmul(ratom(1:pd), sb%klattice(1:pd, 1:pd))/(M_TWO*M_PI)
895 xx(1:pd) = ratom(1:pd)
908 ratom(1:pd) = matmul(sb%rlattice(1:pd, 1:pd), xx(1:pd))
1659 FLOAT :: ratom(1:MAX_DIM)
1676 ratom = M_ZERO
1678 ratom(1:this%dim) = symm_op_apply_red(this%symm%ops(iop), geo%atom(iatom)%x)
1680 ratom(1:this%dim) = symm_op_apply_cart(this%symm%ops(iop), geo%atom(iatom)%x)
1683 call simul_box_periodic_atom_in_box(this, geo, ratom)
[all …]
/dports/games/tecnoballz/tecnoballz-0.93.1/src/TecnoballZ/sounds/
H A DMakefile.am7 ratom.wav \
/dports/x11/libxkbcommon/libxkbcommon-1.3.1/src/
H A Dkeymap.c554 xkb_atom_t ratom = XkbResolveKeyAlias(keymap, atom); in xkb_keymap_key_by_name() local
555 if (ratom) in xkb_keymap_key_by_name()
556 atom = ratom; in xkb_keymap_key_by_name()
/dports/science/octopus/octopus-10.5/src/system/
H A Dforces_inc.F90141 FLOAT :: ratom(1:MAX_DIM)
249 ratom = M_ZERO
251 ratom(1:gr%sb%dim) = symm_op_apply_inv_red(gr%sb%symm%ops(iop), geo%atom(iatom)%x)
253 … ratom(1:gr%sb%dim) = symm_op_apply_inv_cart(gr%sb%symm%ops(iop), geo%atom(iatom)%x)
256 call simul_box_periodic_atom_in_box(gr%sb, geo, ratom)
260 … if(all(abs(ratom(1:gr%sb%dim) - geo%atom(iatom_symm)%x(1:gr%sb%dim)) < CNST(1.0e-5))) exit
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/
H A DChirality.cpp1320 const Atom *ratom = nextAtoms.front(); in findChiralAtomSpecialCases() local
1322 atomsSeen.set(ratom->getIdx()); in findChiralAtomSpecialCases()
1323 if (ratom->getChiralTag() != Atom::CHI_UNSPECIFIED && in findChiralAtomSpecialCases()
1324 !ratom->hasProp(common_properties::_CIPCode) && in findChiralAtomSpecialCases()
1325 atomIsCandidateForRingStereochem(mol, ratom)) { in findChiralAtomSpecialCases()
1326 int same = (ratom->getChiralTag() == atom->getChiralTag()) ? 1 : -1; in findChiralAtomSpecialCases()
1327 ringStereoAtoms.push_back(same * (ratom->getIdx() + 1)); in findChiralAtomSpecialCases()
1329 ratom->getPropIfPresent(common_properties::_ringStereoAtoms, in findChiralAtomSpecialCases()
1333 possibleSpecialCases.set(ratom->getIdx()); in findChiralAtomSpecialCases()
1337 boost::tie(beg, end) = mol.getAtomBonds(ratom); in findChiralAtomSpecialCases()
[all …]
/dports/print/a2ps/a2ps-4.13/sheets/
H A Dprolog.ssh45 print, prin, private, prompt, putc, ratom, read_from_this_file,
/dports/science/berkeleygw/BGW-2.0.0/Visual/
H A Dsurface.cpp1221 double scscale, cameradistance, camerascale, axislength, axisradius, ratom, rbond, color[3]; in pov_write() local
1298 ratom = periodic_table[cs[ii]].rvdw * ATOMSIZE; in pov_write()
1302 fprintf(hh, "#declare radius_atom_%s = %.2f;\n", symbol, ratom); in pov_write()
H A Dmatter.py2050 ratom = []
2056 ratom.append(atomsize * periodic_table[index]['rvdw'])
2102 ss = '#declare radius_atom_%s = %.2f;\n' % (symbol[ii], ratom[ii])
/dports/japanese/canna-lib/Canna37p3/ccustom/
H A Dlisp.c47 static list mkatm(), read1(), ratom(), ratom2(), rstring();
858 return ratom(); in read1()
969 ratom() in ratom() function
/dports/japanese/canna-server/Canna37p3/ccustom/
H A Dlisp.c47 static list mkatm(), read1(), ratom(), ratom2(), rstring();
858 return ratom(); in read1()
969 ratom() in ratom() function
/dports/japanese/canna-lib/Canna37p3/lib/canna/
H A Dlisp.c46 static list mkatm(), read1(), ratom(), ratom2(), rstring();
1027 return ratom(); in read1()
1144 ratom() in ratom() function
/dports/japanese/canna-server/Canna37p3/lib/canna/
H A Dlisp.c46 static list mkatm(), read1(), ratom(), ratom2(), rstring();
1027 return ratom(); in read1()
1144 ratom() in ratom() function
/dports/devel/libmaa/libmaa-1.4.7/doc/
H A Dlgrindefs231 ratom read read_from_this_file rename repeat retract retractall\
/dports/math/reduce/Reduce-svn5758-src/psl/dist/nonkernel/
H A Dtoken-scan.sl565 (de ratom ()

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