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Searched refs:atm_mass (Results 1 – 25 of 30) sorted by relevance

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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dtopology_cp2k.F126 CALL reallocate(atom_info%atm_mass, 1, newsize)
150 CALL reallocate(atom_info%atm_mass, 1, newsize)
198 atom_info%atm_mass(natom) = HUGE(0.0_dp)
217 CALL reallocate(atom_info%atm_mass, 1, natom)
H A Dtopology_multiple_unit_cell.F90 CALL reallocate(topology%atom_info%atm_mass, 1, natoms)
117 topology%atom_info%atm_mass(n + m) = topology%atom_info%atm_mass(m)
H A Dtopology_xtl.F112 CALL reallocate(atom_info%atm_mass, 1, nblock)
201 CALL reallocate(atom_info%atm_mass, 1, newsize)
288 CALL reallocate(atom_info%atm_mass, 1, newsize)
320 CALL reallocate(atom_info%atm_mass, 1, natom)
H A Dtopology_types.F45 REAL(KIND=dp), POINTER :: atm_mass(:) component
260 NULLIFY (topology%atom_info%atm_mass)
432 IF (ASSOCIATED(topology%atom_info%atm_mass)) THEN
433 DEALLOCATE (topology%atom_info%atm_mass)
798 IF (ASSOCIATED(atom_info%atm_mass)) THEN
799 DEALLOCATE (atom_info%atm_mass)
H A Dtopology_cif.F125 CALL reallocate(atom_info%atm_mass, 1, nblock)
193 CALL reallocate(atom_info%atm_mass, 1, newsize)
316 CALL reallocate(atom_info%atm_mass, 1, newsize)
349 CALL reallocate(atom_info%atm_mass, 1, natom)
H A Dtopology_pdb.F131 CALL reallocate(atom_info%atm_mass, 1, nblock)
168 CALL reallocate(atom_info%atm_mass, 1, newsize)
205 atom_info%atm_mass(natom) = 0.0_dp
251 CALL reallocate(atom_info%atm_mass, 1, natom)
H A Dtopology_xyz.F98 CALL reallocate(atom_info%atm_mass, 1, natom)
135 atom_info%atm_mass(j) = HUGE(0.0_dp)
H A Dcp_subsys_methods.F328 CPASSERT(.NOT. ASSOCIATED(topology%atom_info%atm_mass))
332 topology%atom_info%id_element(nat), topology%atom_info%atm_mass(nat), &
351 topology%atom_info%atm_mass(iat) = 0._dp
H A Dtopology_gromos.F199 CALL reallocate(atom_info%atm_mass, 1, natom_prev + natom)
212 CALL parser_get_object(parser, atom_info%atm_mass(index_now))
547 CALL reallocate(atom_info%atm_mass, 1, offset + nsolvent*natom)
557 atom_info%atm_mass(index_now) = am(iatom)
672 CALL reallocate(atom_info%atm_mass, 1, nblock)
710 CALL reallocate(atom_info%atm_mass, 1, newsize)
773 CALL reallocate(atom_info%atm_mass, 1, natom)
H A Dtopology_util.F325 tatm_mass(iatm) = atom_info%atm_mass(location)
344 atom_info%atm_mass(iatm) = tatm_mass(iatm)
989 atom_info%atm_mass(iatom) = mass(i)
997 … CALL get_ptable_info(symbol=upper_sym_1, ielement=ielem_found, amass=atom_info%atm_mass(iatom))
1000 id2str(atom_info%id_element(iatom)), " a_mass ", atom_info%atm_mass(iatom)
H A Dtopology_psf.F163 CALL reallocate(atom_info%atm_mass, 1, natom_prev + natom)
176 atom_info%atm_mass(index_now)
193 atom_info%atm_mass(index_now), &
811 atom_info%atm_mass(i), &
830 atom_info%atm_mass(i), &
H A Datoms_input.F165 CALL reallocate(atom_info%atm_mass, 1, natom)
233 atom_info%atm_mass(iatom) = 0.0_dp
H A Dtopology_amber.F143 CALL reallocate(atom_info%atm_mass, 1, natom)
165 atom_info%atm_mass(j) = HUGE(0.0_dp)
176 atom_info%atm_mass(j + 1) = HUGE(0.0_dp)
199 atom_info%atm_mass(j) = HUGE(0.0_dp)
528 CALL reallocate(atom_info%atm_mass, 1, natom_prev + natom)
529 CALL rd_amber_section(parser, section, atom_info%atm_mass(natom_prev + 1:), natom)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dtopology_cp2k.F126 CALL reallocate(atom_info%atm_mass, 1, newsize)
150 CALL reallocate(atom_info%atm_mass, 1, newsize)
198 atom_info%atm_mass(natom) = HUGE(0.0_dp)
217 CALL reallocate(atom_info%atm_mass, 1, natom)
H A Dtopology_multiple_unit_cell.F90 CALL reallocate(topology%atom_info%atm_mass, 1, natoms)
117 topology%atom_info%atm_mass(n + m) = topology%atom_info%atm_mass(m)
H A Dtopology_xtl.F112 CALL reallocate(atom_info%atm_mass, 1, nblock)
201 CALL reallocate(atom_info%atm_mass, 1, newsize)
288 CALL reallocate(atom_info%atm_mass, 1, newsize)
320 CALL reallocate(atom_info%atm_mass, 1, natom)
H A Dtopology_types.F45 REAL(KIND=dp), POINTER :: atm_mass(:) component
260 NULLIFY (topology%atom_info%atm_mass)
432 IF (ASSOCIATED(topology%atom_info%atm_mass)) THEN
433 DEALLOCATE (topology%atom_info%atm_mass)
798 IF (ASSOCIATED(atom_info%atm_mass)) THEN
799 DEALLOCATE (atom_info%atm_mass)
H A Dtopology_cif.F125 CALL reallocate(atom_info%atm_mass, 1, nblock)
193 CALL reallocate(atom_info%atm_mass, 1, newsize)
316 CALL reallocate(atom_info%atm_mass, 1, newsize)
349 CALL reallocate(atom_info%atm_mass, 1, natom)
H A Dtopology_pdb.F131 CALL reallocate(atom_info%atm_mass, 1, nblock)
168 CALL reallocate(atom_info%atm_mass, 1, newsize)
205 atom_info%atm_mass(natom) = 0.0_dp
251 CALL reallocate(atom_info%atm_mass, 1, natom)
H A Dtopology_xyz.F98 CALL reallocate(atom_info%atm_mass, 1, natom)
135 atom_info%atm_mass(j) = HUGE(0.0_dp)
H A Dcp_subsys_methods.F328 CPASSERT(.NOT. ASSOCIATED(topology%atom_info%atm_mass))
332 topology%atom_info%id_element(nat), topology%atom_info%atm_mass(nat), &
351 topology%atom_info%atm_mass(iat) = 0._dp
H A Dtopology_gromos.F199 CALL reallocate(atom_info%atm_mass, 1, natom_prev + natom)
212 CALL parser_get_object(parser, atom_info%atm_mass(index_now))
547 CALL reallocate(atom_info%atm_mass, 1, offset + nsolvent*natom)
557 atom_info%atm_mass(index_now) = am(iatom)
672 CALL reallocate(atom_info%atm_mass, 1, nblock)
710 CALL reallocate(atom_info%atm_mass, 1, newsize)
773 CALL reallocate(atom_info%atm_mass, 1, natom)
H A Dtopology_util.F325 tatm_mass(iatm) = atom_info%atm_mass(location)
344 atom_info%atm_mass(iatm) = tatm_mass(iatm)
989 atom_info%atm_mass(iatom) = mass(i)
997 … CALL get_ptable_info(symbol=upper_sym_1, ielement=ielem_found, amass=atom_info%atm_mass(iatom))
1000 id2str(atom_info%id_element(iatom)), " a_mass ", atom_info%atm_mass(iatom)
H A Dtopology_psf.F163 CALL reallocate(atom_info%atm_mass, 1, natom_prev + natom)
176 atom_info%atm_mass(index_now)
193 atom_info%atm_mass(index_now), &
811 atom_info%atm_mass(i), &
830 atom_info%atm_mass(i), &
H A Datoms_input.F165 CALL reallocate(atom_info%atm_mass, 1, natom)
233 atom_info%atm_mass(iatom) = 0.0_dp

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