/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | atom_pseudo.F | 198 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 …]
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H A D | atom_fit.F | 489 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 …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | atom_pseudo.F | 198 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 …]
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H A D | atom_fit.F | 489 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 …]
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/dports/editors/emacs/emacs-27.2/src/ |
H A D | xterm.c | 13060 } 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()
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/dports/editors/emacs-devel/emacs-4d1968b/src/ |
H A D | xterm.c | 14978 } 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()
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