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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dmetadynamics.F392 NULLIFY (colvar_p, subsys, cv, ss0_section, vvp_section)
421 cv%ss = subsys%colvar_p(icolvar)%colvar%ss
470 CALL cp_subsys_get(subsys, colvar_p=colvar_p, &
472 DO ii = 1, colvar_p(icolvar)%colvar%n_atom_s
473 i = colvar_p(icolvar)%colvar%i_atom(ii)
494 CALL cp_subsys_get(subsys, colvar_p=colvar_p, &
496 DO ii = 1, colvar_p(icolvar)%colvar%n_atom_s
497 i = colvar_p(icolvar)%colvar%i_atom(ii)
576 CALL cp_subsys_get(subsys, colvar_p=colvar_p, particles=particles)
581 i = colvar_p(icolvar)%colvar%i_atom(ii)
[all …]
H A Dtopology.F121 … molecule_set, colvar_p, gci, root_section, para_env, qmmm, qmmm_env, & argument
128 TYPE(colvar_p_type), DIMENSION(:), POINTER :: colvar_p local
190 CALL read_constraints_section(topology, colvar_p, constraint_section)
233 CALL topology_post_proc_colvar(colvar_p, particle_set)
613 SUBROUTINE topology_post_proc_colvar(colvar_p, particle_set) argument
615 TYPE(colvar_p_type), DIMENSION(:), POINTER :: colvar_p local
623 IF (ASSOCIATED(colvar_p)) THEN
624 DO i = 1, SIZE(colvar_p)
625 CALL post_process_colvar(colvar_p(i)%colvar, particle_set)
H A Dqs_subsys_types.F154 local_molecules, para_env, colvar_p, & argument
176 POINTER :: colvar_p local
209 colvar_p=colvar_p, &
H A Dcp_subsys_methods.F161 subsys%colvar_p, subsys%gci, root_section, para_env, &
241 ALLOCATE (subsys%colvar_p(ncol))
243 NULLIFY (subsys%colvar_p(ig)%colvar)
244 CALL colvar_read(subsys%colvar_p(ig)%colvar, ig, colvar_section, subsys%para_env)
H A Dtopology_input.F107 SUBROUTINE read_constraints_section(topology, colvar_p, constraint_section) argument
110 TYPE(colvar_p_type), DIMENSION(:), POINTER :: colvar_p local
493 CPASSERT(icolvar <= SIZE(colvar_p))
554 colvar_p(icolvar)%colvar)
H A Dcolvar_methods.F514 ALLOCATE (colvar%reaction_path_param%colvar_p(ncol))
517 NULLIFY (colvar%reaction_path_param%colvar_p(i)%colvar)
535 check = (ncol == SIZE(colvar%reaction_path_param%colvar_p))
592 ALLOCATE (colvar%combine_cvs_param%colvar_p(ncol))
606 NULLIFY (colvar%combine_cvs_param%colvar_p(i)%colvar)
1751 colvar_ok = ASSOCIATED(subsys%colvar_p)
1754 colvar => subsys%colvar_p(icolvar)%colvar
4531 ncolv = SIZE(colvar%combine_cvs_param%colvar_p)
4538 ss_vals(i) = colvar%combine_cvs_param%colvar_p(i)%colvar%ss
4670 ss_vals(i) = colvar%reaction_path_param%colvar_p(i)%colvar%ss
[all …]
H A Dmetadynamics_utils.F108 IF (ASSOCIATED(subsys%colvar_p)) THEN
109 number_allocated_colvars = SIZE(subsys%colvar_p)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dmetadynamics.F393 NULLIFY (colvar_p, subsys, cv, ss0_section, vvp_section)
422 cv%ss = subsys%colvar_p(icolvar)%colvar%ss
471 CALL cp_subsys_get(subsys, colvar_p=colvar_p, &
473 DO ii = 1, colvar_p(icolvar)%colvar%n_atom_s
474 i = colvar_p(icolvar)%colvar%i_atom(ii)
495 CALL cp_subsys_get(subsys, colvar_p=colvar_p, &
497 DO ii = 1, colvar_p(icolvar)%colvar%n_atom_s
498 i = colvar_p(icolvar)%colvar%i_atom(ii)
577 CALL cp_subsys_get(subsys, colvar_p=colvar_p, particles=particles)
582 i = colvar_p(icolvar)%colvar%i_atom(ii)
[all …]
H A Dtopology.F121 … molecule_set, colvar_p, gci, root_section, para_env, qmmm, qmmm_env, & argument
128 TYPE(colvar_p_type), DIMENSION(:), POINTER :: colvar_p local
190 CALL read_constraints_section(topology, colvar_p, constraint_section)
233 CALL topology_post_proc_colvar(colvar_p, particle_set)
613 SUBROUTINE topology_post_proc_colvar(colvar_p, particle_set) argument
615 TYPE(colvar_p_type), DIMENSION(:), POINTER :: colvar_p local
623 IF (ASSOCIATED(colvar_p)) THEN
624 DO i = 1, SIZE(colvar_p)
625 CALL post_process_colvar(colvar_p(i)%colvar, particle_set)
H A Dqs_subsys_types.F154 local_molecules, para_env, colvar_p, & argument
176 POINTER :: colvar_p local
209 colvar_p=colvar_p, &
H A Dcp_subsys_methods.F161 subsys%colvar_p, subsys%gci, root_section, para_env, &
241 ALLOCATE (subsys%colvar_p(ncol))
243 NULLIFY (subsys%colvar_p(ig)%colvar)
244 CALL colvar_read(subsys%colvar_p(ig)%colvar, ig, colvar_section, subsys%para_env)
H A Dtopology_input.F107 SUBROUTINE read_constraints_section(topology, colvar_p, constraint_section) argument
110 TYPE(colvar_p_type), DIMENSION(:), POINTER :: colvar_p local
493 CPASSERT(icolvar <= SIZE(colvar_p))
554 colvar_p(icolvar)%colvar)
H A Dcolvar_methods.F514 ALLOCATE (colvar%reaction_path_param%colvar_p(ncol))
517 NULLIFY (colvar%reaction_path_param%colvar_p(i)%colvar)
535 check = (ncol == SIZE(colvar%reaction_path_param%colvar_p))
592 ALLOCATE (colvar%combine_cvs_param%colvar_p(ncol))
606 NULLIFY (colvar%combine_cvs_param%colvar_p(i)%colvar)
1751 colvar_ok = ASSOCIATED(subsys%colvar_p)
1754 colvar => subsys%colvar_p(icolvar)%colvar
4531 ncolv = SIZE(colvar%combine_cvs_param%colvar_p)
4538 ss_vals(i) = colvar%combine_cvs_param%colvar_p(i)%colvar%ss
4670 ss_vals(i) = colvar%reaction_path_param%colvar_p(i)%colvar%ss
[all …]
H A Dmetadynamics_utils.F108 IF (ASSOCIATED(subsys%colvar_p)) THEN
109 number_allocated_colvars = SIZE(subsys%colvar_p)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/subsys/
H A Dcp_subsys_types.F104 TYPE(colvar_p_type), DIMENSION(:), POINTER :: colvar_p => Null() component
174 CALL colvar_p_release(subsys%colvar_p)
209 … colvar_p, shell_particles, core_particles, gci, multipoles, results, cell) argument
219 POINTER :: colvar_p local
270 IF (PRESENT(colvar_p)) THEN
271 CPASSERT(.NOT. ASSOCIATED(subsys%colvar_p))
272 subsys%colvar_p => colvar_p
345 molecule_kind_set, local_molecules, para_env, colvar_p, & argument
367 POINTER :: colvar_p local
400 IF (PRESENT(colvar_p)) colvar_p => subsys%colvar_p
H A Dcolvar_types.F246 TYPE(colvar_p_type), POINTER, DIMENSION(:) :: colvar_p component
252 TYPE(colvar_p_type), POINTER, DIMENSION(:) :: colvar_p component
1339 DO i = 1, SIZE(colvar%combine_cvs_param%colvar_p)
1342 DEALLOCATE (colvar%combine_cvs_param%colvar_p)
1696 ndim = SIZE(colvar_in%combine_cvs_param%colvar_p)
1908 SUBROUTINE colvar_p_release(colvar_p) argument
1915 IF (ASSOCIATED(colvar_p)) THEN
1916 DO i = 1, SIZE(colvar_p)
1917 IF (ASSOCIATED(colvar_p(i)%colvar)) &
1918 CALL colvar_release(colvar_p(i)%colvar)
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/subsys/
H A Dcp_subsys_types.F104 TYPE(colvar_p_type), DIMENSION(:), POINTER :: colvar_p => Null() component
174 CALL colvar_p_release(subsys%colvar_p)
209 … colvar_p, shell_particles, core_particles, gci, multipoles, results, cell) argument
219 POINTER :: colvar_p local
270 IF (PRESENT(colvar_p)) THEN
271 CPASSERT(.NOT. ASSOCIATED(subsys%colvar_p))
272 subsys%colvar_p => colvar_p
345 molecule_kind_set, local_molecules, para_env, colvar_p, & argument
367 POINTER :: colvar_p local
400 IF (PRESENT(colvar_p)) colvar_p => subsys%colvar_p
H A Dcolvar_types.F246 TYPE(colvar_p_type), POINTER, DIMENSION(:) :: colvar_p component
252 TYPE(colvar_p_type), POINTER, DIMENSION(:) :: colvar_p component
1339 DO i = 1, SIZE(colvar%combine_cvs_param%colvar_p)
1342 DEALLOCATE (colvar%combine_cvs_param%colvar_p)
1696 ndim = SIZE(colvar_in%combine_cvs_param%colvar_p)
1908 SUBROUTINE colvar_p_release(colvar_p) argument
1915 IF (ASSOCIATED(colvar_p)) THEN
1916 DO i = 1, SIZE(colvar_p)
1917 IF (ASSOCIATED(colvar_p(i)%colvar)) &
1918 CALL colvar_release(colvar_p(i)%colvar)
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/swarm/
H A Dglbopt_master.F148 TYPE(colvar_p_type), DIMENSION(:), POINTER :: colvar_p local
157 NULLIFY (colvar_p, gci, exclusions, force_env_section, subsys_section)
166 colvar_p, &
182 CALL colvar_p_release(colvar_p)
/dports/science/cp2k-data/cp2k-7.1.0/src/swarm/
H A Dglbopt_master.F148 TYPE(colvar_p_type), DIMENSION(:), POINTER :: colvar_p local
157 NULLIFY (colvar_p, gci, exclusions, force_env_section, subsys_section)
166 colvar_p, &
182 CALL colvar_p_release(colvar_p)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/mc/
H A Dtamc_run.F767 TYPE(colvar_p_type), DIMENSION(:), POINTER :: colvar_p local
781 NULLIFY (colvar_p, subsys, cv, ss0_section, vvp_section, ss_section)
791 cv%ss = subsys%colvar_p(icolvar)%colvar%ss
826 CALL cp_subsys_get(subsys, colvar_p=colvar_p, &
844 DO ii = 1, colvar_p(icolvar)%colvar%n_atom_s
845 i = colvar_p(icolvar)%colvar%i_atom(ii)
846 particles%els(i)%f = particles%els(i)%f - cv%ff_s*colvar_p(icolvar)%colvar%dsdr(:, ii)
1191 …IF ((oldsys%colvar_p(force_env%meta_env%metavar(j)%icolvar)%colvar%type_id == HBP_colvar_id) .OR. &
1192 … (oldsys%colvar_p(force_env%meta_env%metavar(j)%icolvar)%colvar%type_id == WC_colvar_id)) THEN
/dports/science/cp2k-data/cp2k-7.1.0/src/motion/mc/
H A Dtamc_run.F774 TYPE(colvar_p_type), DIMENSION(:), POINTER :: colvar_p local
788 NULLIFY (colvar_p, subsys, cv, ss0_section, vvp_section, ss_section)
798 cv%ss = subsys%colvar_p(icolvar)%colvar%ss
833 CALL cp_subsys_get(subsys, colvar_p=colvar_p, &
851 DO ii = 1, colvar_p(icolvar)%colvar%n_atom_s
852 i = colvar_p(icolvar)%colvar%i_atom(ii)
853 particles%els(i)%f = particles%els(i)%f - cv%ff_s*colvar_p(icolvar)%colvar%dsdr(:, ii)
1201 …IF ((oldsys%colvar_p(force_env%meta_env%metavar(j)%icolvar)%colvar%type_id == HBP_colvar_id) .OR. &
1202 … (oldsys%colvar_p(force_env%meta_env%metavar(j)%icolvar)%colvar%type_id == WC_colvar_id)) THEN
/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/lib/colvars/
H A Dcolvar.h527 inline colvar * cvm::colvar_p (std::string const &name) in colvar_p() function
H A Dcolvarmodule.h209 static colvar * colvar_p (std::string const &name);
H A Dcolvar.cpp487 (cvm::colvar_p (acf_colvar_name))->enable (task_fdiff_velocity); in parse_analysis()
1458 cvm::colvar_p (acf_colvar_name) : in calc_acf()
1497 cvm::colvar_p (acf_colvar_name) : in calc_acf()

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