/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | topology_cp2k.F | 126 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)
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H A D | topology_multiple_unit_cell.F | 90 CALL reallocate(topology%atom_info%atm_mass, 1, natoms) 117 topology%atom_info%atm_mass(n + m) = topology%atom_info%atm_mass(m)
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H A D | topology_xtl.F | 112 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)
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H A D | topology_types.F | 45 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)
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H A D | topology_cif.F | 125 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)
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H A D | topology_pdb.F | 131 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)
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H A D | topology_xyz.F | 98 CALL reallocate(atom_info%atm_mass, 1, natom) 135 atom_info%atm_mass(j) = HUGE(0.0_dp)
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H A D | cp_subsys_methods.F | 328 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
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H A D | topology_gromos.F | 199 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)
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H A D | topology_util.F | 325 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)
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H A D | topology_psf.F | 163 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), &
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H A D | atoms_input.F | 165 CALL reallocate(atom_info%atm_mass, 1, natom) 233 atom_info%atm_mass(iatom) = 0.0_dp
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H A D | topology_amber.F | 143 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)
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | topology_cp2k.F | 126 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)
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H A D | topology_multiple_unit_cell.F | 90 CALL reallocate(topology%atom_info%atm_mass, 1, natoms) 117 topology%atom_info%atm_mass(n + m) = topology%atom_info%atm_mass(m)
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H A D | topology_xtl.F | 112 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)
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H A D | topology_types.F | 45 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)
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H A D | topology_cif.F | 125 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)
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H A D | topology_pdb.F | 131 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)
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H A D | topology_xyz.F | 98 CALL reallocate(atom_info%atm_mass, 1, natom) 135 atom_info%atm_mass(j) = HUGE(0.0_dp)
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H A D | cp_subsys_methods.F | 328 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
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H A D | topology_gromos.F | 199 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)
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H A D | topology_util.F | 325 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)
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H A D | topology_psf.F | 163 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), &
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H A D | atoms_input.F | 165 CALL reallocate(atom_info%atm_mass, 1, natom) 233 atom_info%atm_mass(iatom) = 0.0_dp
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