From f4e3186abf95e0b0d6efd165c84a693ca295f448 Mon Sep 17 00:00:00 2001 From: julient31 Date: Tue, 30 Jul 2019 13:10:27 -0600 Subject: [PATCH] Commit JT 073019 - modified the false_positive file to correct errors - improved the doc page of fix nve/spin --- doc/src/fix_nve_spin.txt | 15 +++++++++++---- doc/src/min_modify.txt | 3 +-- doc/utils/sphinx-config/false_positives.txt | 5 +++++ 3 files changed, 17 insertions(+), 6 deletions(-) diff --git a/doc/src/fix_nve_spin.txt b/doc/src/fix_nve_spin.txt index 7b382bb6ad..30df484e54 100644 --- a/doc/src/fix_nve_spin.txt +++ b/doc/src/fix_nve_spin.txt @@ -27,10 +27,16 @@ fix 1 all nve/spin lattice no :pre Perform a symplectic integration for the spin or spin-lattice system. -The {lattice} keyword defines if the spins are integrated on a lattice -of fixed atoms (lattice = no), or if atoms are moving (lattice = yes). +The {lattice} keyword defines whether the spins are integrated on a +fixed or moving lattice. -By default (lattice = yes), a spin-lattice integration is performed. +If {lattice}=yes, the equations of motion of the atoms are integrated, +and a combined spin and lattice calculation is performed. +This is the default option. + +If {lattice}=no, the equations of motion of the atoms are not +integrated. The lattice degrees of freedom are frozen, and a +spin dynamics only calculation is performed. The {nve/spin} fix applies a Suzuki-Trotter decomposition to the equations of motion of the spin lattice system, following the scheme: @@ -63,7 +69,8 @@ instead of "array" is also valid. "atom_style spin"_atom_style.html, "fix nve"_fix_nve.html -[Default:] none +[Default:] By default (lattice = yes), a spin-lattice integration is +performed. :line diff --git a/doc/src/min_modify.txt b/doc/src/min_modify.txt index 2056655d40..857c3551aa 100644 --- a/doc/src/min_modify.txt +++ b/doc/src/min_modify.txt @@ -110,8 +110,7 @@ explanation. [Default:] -The option defaults are dmax = 0.1, line = quadratic and norm = -euclidean. +The option defaults are dmax = 0.1, line = quadratic and norm = euclidean. For the {spin}, {spin_oso_cg} and {spin_oso_lbfgs} styles, the option defaults are alpha_damp = 1.0, discrete_factor = 10.0, diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 1dea229393..417738998e 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -273,6 +273,7 @@ Broadwell Broglie brownian brownw +Broyden Bryantsev Btarget btype @@ -981,6 +982,7 @@ gmask Gmask gneb GNEB +Goldfarb googlemail Gordan GPa @@ -1395,6 +1397,7 @@ Laupretre lavenderblush lawngreen lB +lbfgs lbl LBtype lcbop @@ -2030,6 +2033,7 @@ Orsi ortho orthonormal orthorhombic +oso ot Otype Ouldridge @@ -2493,6 +2497,7 @@ setvel sfftw Sg Shan +Shanno shapex shapey shapez