diff --git a/doc/src/compute_property_atom.rst b/doc/src/compute_property_atom.rst index 4484c3b697..f370c31f00 100644 --- a/doc/src/compute_property_atom.rst +++ b/doc/src/compute_property_atom.rst @@ -34,6 +34,8 @@ Syntax i_name, d_name, i2_name[I], d2_name[I], vfrac, s0, espin, eradius, ervel, erforce, rho, drho, e, de, cv, buckling, + apip_lambda, apip_lambda_input, apip_e_fast, + apip_e_precise .. parsed-literal:: @@ -70,6 +72,13 @@ Syntax *i2_name[I]* = Ith column of custom integer array with name *d2_name[I]* = Ith column of custom floating-point array with name + .. parsed-literal:: + + APIP package per-atom properties: + *apip_lambda* = switching parameter + *apip_lambda_input* = input used to calculate the switching parameter + *apip_e_fast,apip_e_precise* = potential energies mixed by the adaptive-precision potential + .. parsed-literal:: PERI package per-atom properties: @@ -162,6 +171,22 @@ segment particles and define the end points of each line segment. *corner2z*, *corner3x*, *corner3y*, *corner3z*, are defined for triangular particles and define the corner points of each triangle. +The accessible quantities from the :doc:`APIP package ` are +explained in the doc pages of this package in detail. +In short: *apip_lambda* is the switching parameter :math:`\lambda\in[0,1]`, +that is calculated from *apip_lambda_input* and that mixes the energies +of a fast (*apip_e_fast*) and a precise (*apip_e_precise*) potential +into an adaptive-precision energy. + +.. note:: + + The energy according to the fast and the precise potential are only + computed for the subset of atoms, for which it is required, i.e., + for an atom :math:`i` with :math:`\lambda_i=1` one does not need + :math:`E_i^\text{precise}` and with :math:`\lambda_i=0` one does + not need :math:`E_i^\text{fast}`. + + In addition, the various per-atom quantities listed above for specific packages are only accessible by this command. diff --git a/doc/src/read_dump.rst b/doc/src/read_dump.rst index 7f0e5bee42..b2963a19b9 100644 --- a/doc/src/read_dump.rst +++ b/doc/src/read_dump.rst @@ -16,12 +16,13 @@ Syntax .. parsed-literal:: - field = *x* or *y* or *z* or *vx* or *vy* or *vz* or *q* or *ix* or *iy* or *iz* or *fx* or *fy* or *fz* + field = *x* or *y* or *z* or *vx* or *vy* or *vz* or *q* or *ix* or *iy* or *iz* or *fx* or *fy* or *fz* or *apip_lambda* *x*,\ *y*,\ *z* = atom coordinates *vx*,\ *vy*,\ *vz* = velocity components *q* = charge *ix*,\ *iy*,\ *iz* = image flags in each dimension *fx*,\ *fy*,\ *fz* = force components + *apip_lambda* = switching parameter of an :doc:`adaptive-precision interatomic potential ` * zero or more keyword/value pairs may be appended * keyword = *nfile* or *box* or *timestep* or *replace* or *purge* or *trim* or *add* or *label* or *scaled* or *wrapped* or *format*