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

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Datom_pseudo.F198 CALL create_atom_type(atom_refs(in, im)%atom)
201 atom_refs(in, im)%atom%optimization = optimization
204 atom_refs(in, im)%atom%z = zval
207 atom_refs(in, im)%atom%xc_section => xc_section
328 atom_refs(in, im)%atom%hfx_pot%do_gh = do_gh
329 atom_refs(in, im)%atom%hfx_pot%nr_gh = nr_gh
338 CALL set_atom(atom_refs(in, im)%atom, state=state)
341 mb = MAXVAL(atom_refs(in, im)%atom%basis%nbas)
345 …IF (atom_consistent_method(atom_refs(in, im)%atom%method_type, atom_refs(in, im)%atom%state%multip…
400 CALL release_atom_type(atom_refs(in, im)%atom)
[all …]
H A Datom_fit.F489 SUBROUTINE atom_fit_pseudo(atom_info, atom_refs, ppot, iunit, powell_section) argument
490 TYPE(atom_p_type), DIMENSION(:, :), POINTER :: atom_info, atom_refs local
609 rcov = ptable(atom_refs(1, 1)%atom%z)%covalent_radius*bohr*rcm
617 dener(2, j, j, i, i) = atom_refs(i, j)%atom%energy%etot
626 rcov, l, atom_refs(i, j)%atom%basis)
696 rcov, l, atom_refs(i, j)%atom%basis)
699 rcov, l, atom_refs(i, j)%atom%basis)
1172 SUBROUTINE opt_nlcc_param(atom_info, atom_refs, gthpot, iunit, preopt_nlcc) argument
1173 TYPE(atom_p_type), DIMENSION(:, :), POINTER :: atom_info, atom_refs local
1193 rcov = ptable(atom_refs(1, 1)%atom%z)%covalent_radius*bohr
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Datom_pseudo.F198 CALL create_atom_type(atom_refs(in, im)%atom)
201 atom_refs(in, im)%atom%optimization = optimization
204 atom_refs(in, im)%atom%z = zval
207 atom_refs(in, im)%atom%xc_section => xc_section
328 atom_refs(in, im)%atom%hfx_pot%do_gh = do_gh
329 atom_refs(in, im)%atom%hfx_pot%nr_gh = nr_gh
338 CALL set_atom(atom_refs(in, im)%atom, state=state)
341 mb = MAXVAL(atom_refs(in, im)%atom%basis%nbas)
345 …IF (atom_consistent_method(atom_refs(in, im)%atom%method_type, atom_refs(in, im)%atom%state%multip…
400 CALL release_atom_type(atom_refs(in, im)%atom)
[all …]
H A Datom_fit.F489 SUBROUTINE atom_fit_pseudo(atom_info, atom_refs, ppot, iunit, powell_section) argument
490 TYPE(atom_p_type), DIMENSION(:, :), POINTER :: atom_info, atom_refs local
609 rcov = ptable(atom_refs(1, 1)%atom%z)%covalent_radius*bohr*rcm
617 dener(2, j, j, i, i) = atom_refs(i, j)%atom%energy%etot
626 rcov, l, atom_refs(i, j)%atom%basis)
696 rcov, l, atom_refs(i, j)%atom%basis)
699 rcov, l, atom_refs(i, j)%atom%basis)
1172 SUBROUTINE opt_nlcc_param(atom_info, atom_refs, gthpot, iunit, preopt_nlcc) argument
1173 TYPE(atom_p_type), DIMENSION(:, :), POINTER :: atom_info, atom_refs local
1193 rcov = ptable(atom_refs(1, 1)%atom%z)%covalent_radius*bohr
[all …]
/dports/editors/emacs/emacs-27.2/src/
H A Dxterm.c13060 } atom_refs[] = { in x_term_init() local
13130 enum { atom_count = ARRAYELTS (atom_refs) }; in x_term_init()
13140 atom_names[i] = (char *) atom_refs[i].name; in x_term_init()
13151 *(Atom *) ((char *) dpyinfo + atom_refs[i].offset) = atoms_return[i]; in x_term_init()
/dports/editors/emacs-devel/emacs-4d1968b/src/
H A Dxterm.c14978 } atom_refs[] = { in x_term_init() local
15048 enum { atom_count = ARRAYELTS (atom_refs) }; in x_term_init()
15058 atom_names[i] = (char *) atom_refs[i].name; in x_term_init()
15069 *(Atom *) ((char *) dpyinfo + atom_refs[i].offset) = atoms_return[i]; in x_term_init()