Searched refs:nunits_mol (Results 1 – 4 of 4) sorted by relevance
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/mc/ |
H A D | mc_moves.F | 155 molecule_number, nunits_mol, source, start_mol local 185 nunits_mol = nunits(molecule_type) 186 ALLOCATE (r_old(1:3, 1:nunits_mol)) 187 ALLOCATE (r_new(1:3, 1:nunits_mol)) 197 end_atom = start_atom + nunits_mol - 1 488 nunits_mol = nunits(molecule_type) 489 end_atom = start_atom + nunits_mol - 1 707 nunits_mol = nunits(molecule_type) 721 end_atom = start_atom + nunits_mol - 1 790 DO ii = 1, nunits_mol [all …]
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H A D | mc_coordinates.F | 328 … exp_min_val, nswapmoves, rosenbluth_weight, start_atom, natoms_tot, nunits, nunits_mol, & argument 339 INTEGER, INTENT(IN) :: nunits_mol local 340 REAL(dp), DIMENSION(1:nunits_mol), INTENT(IN) :: mass 417 end_atom = start_atom + nunits_mol - 1 470 CALL get_center_of_mass(r(:, start_atom:end_atom, imove), nunits_mol, & 487 nunits_mol, rng_stream)
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/dports/science/cp2k-data/cp2k-7.1.0/src/motion/mc/ |
H A D | mc_moves.F | 156 molecule_number, nunits_mol, source, start_mol local 186 nunits_mol = nunits(molecule_type) 187 ALLOCATE (r_old(1:3, 1:nunits_mol)) 188 ALLOCATE (r_new(1:3, 1:nunits_mol)) 198 end_atom = start_atom + nunits_mol - 1 489 nunits_mol = nunits(molecule_type) 490 end_atom = start_atom + nunits_mol - 1 708 nunits_mol = nunits(molecule_type) 722 end_atom = start_atom + nunits_mol - 1 791 DO ii = 1, nunits_mol [all …]
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H A D | mc_coordinates.F | 329 … exp_min_val, nswapmoves, rosenbluth_weight, start_atom, natoms_tot, nunits, nunits_mol, & argument 340 INTEGER, INTENT(IN) :: nunits_mol local 341 REAL(dp), DIMENSION(1:nunits_mol), INTENT(IN) :: mass 418 end_atom = start_atom + nunits_mol - 1 471 CALL get_center_of_mass(r(:, start_atom:end_atom, imove), nunits_mol, & 488 nunits_mol, rng_stream)
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