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Searched refs:nunits_mol (Results 1 – 4 of 4) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/mc/
H A Dmc_moves.F155 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 …]
H A Dmc_coordinates.F328 … 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)
/dports/science/cp2k-data/cp2k-7.1.0/src/motion/mc/
H A Dmc_moves.F156 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 …]
H A Dmc_coordinates.F329 … 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)