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Searched refs:pmswap_mol (Results 1 – 6 of 6) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/mc/
H A Dmc_run.F366 pmavbmc_mol, pmrot_mol, pmswap_mol, & local
387 pmrot_mol=pmrot_mol, pmswap_mol=pmswap_mol, avbmc_atom=avbmc_atom, &
396 pmrot_mol=pmrot_mol, pmswap_mol=pmswap_mol, avbmc_atom=avbmc_atom, &
H A Dmc_types.F116 REAL(dp), DIMENSION(:), POINTER :: pmtraion_mol, pmtrans_mol, pmrot_mol, pmswap_mol, & component
421 REAL(dp), DIMENSION(:), OPTIONAL, POINTER :: pmswap_mol local
519 IF (PRESENT(pmswap_mol)) pmswap_mol => mc_par%pmswap_mol
800 IF (PRESENT(pmswap_mol)) THEN
801 DO iparm = 1, SIZE(pmswap_mol)
802 mc_par%pmswap_mol(iparm) = pmswap_mol(iparm)
858 ALLOCATE (mc_par%pmswap_mol(1:nmol_types))
897 DEALLOCATE (mc_par%pmswap_mol)
1521 mc_par%pmswap_mol(imol) = temp_r_array(imol)
1582 mc_par%pmswap_mol
[all …]
H A Dmc_ge_moves.F456 REAL(dp), DIMENSION(:), POINTER :: eta_insert, eta_remove, pmswap_mol local
483 NULLIFY (oldsys, atom_names, pmswap_mol, insert_coords, remove_coords)
491 mc_molecule_info=mc_molecule_info, pmswap_mol=pmswap_mol)
536 IF (rand .LT. pmswap_mol(itype)) THEN
/dports/science/cp2k-data/cp2k-7.1.0/src/motion/mc/
H A Dmc_run.F371 pmavbmc_mol, pmrot_mol, pmswap_mol, & local
392 pmrot_mol=pmrot_mol, pmswap_mol=pmswap_mol, avbmc_atom=avbmc_atom, &
401 pmrot_mol=pmrot_mol, pmswap_mol=pmswap_mol, avbmc_atom=avbmc_atom, &
H A Dmc_types.F116 REAL(dp), DIMENSION(:), POINTER :: pmtraion_mol, pmtrans_mol, pmrot_mol, pmswap_mol, & component
421 REAL(dp), DIMENSION(:), OPTIONAL, POINTER :: pmswap_mol local
519 IF (PRESENT(pmswap_mol)) pmswap_mol => mc_par%pmswap_mol
800 IF (PRESENT(pmswap_mol)) THEN
801 DO iparm = 1, SIZE(pmswap_mol)
802 mc_par%pmswap_mol(iparm) = pmswap_mol(iparm)
858 ALLOCATE (mc_par%pmswap_mol(1:nmol_types))
897 DEALLOCATE (mc_par%pmswap_mol)
1521 mc_par%pmswap_mol(imol) = temp_r_array(imol)
1582 mc_par%pmswap_mol
[all …]
H A Dmc_ge_moves.F457 REAL(dp), DIMENSION(:), POINTER :: eta_insert, eta_remove, pmswap_mol local
484 NULLIFY (oldsys, atom_names, pmswap_mol, insert_coords, remove_coords)
492 mc_molecule_info=mc_molecule_info, pmswap_mol=pmswap_mol)
537 IF (rand .LT. pmswap_mol(itype)) THEN