Loading doc/src/Section_packages.txt +1 −0 Original line number Diff line number Diff line Loading @@ -728,6 +728,7 @@ make lib-latte args="-b" # download and build in lib/latte/LATTE- make lib-latte args="-p $HOME/latte" # use existing LATTE installation in $HOME/latte make lib-latte args="-b -m gfortran" # download and build in lib/latte and # copy Makefile.lammps.gfortran to Makefile.lammps :pre Note that 3 symbolic (soft) links, "includelink" and "liblink" and "filelink", are created in lib/latte to point into the LATTE home dir. Loading doc/src/fix_latte.txt +3 −3 Original line number Diff line number Diff line Loading @@ -66,7 +66,7 @@ reference charge of overlapping atom-centered densities and bond integrals are parameterized using a Slater-Koster tight-binding approach. This procedure, which usually is referred to as the DFTB method has been described in detail by ("Elstner"_#Elstner) and ("Finnis"_#Finnis) and coworkers. ("Finnis"_#Finnis2) and coworkers. The work of the LATTE developers follows that of Elstner closely with respect to the physical model. However, the development of LATTE is Loading Loading @@ -173,7 +173,7 @@ M. Haugk, T. Frauenheim, S. Suhai, and G. Seifert, Phys. Rev. B, 58, M. Haugk, T. Frauenheim, S. Suhai, and G. Seifert, Phys. Rev. B, 58, 7260 (1998). :link(Finnis) :link(Finnis2) [(Finnis)] M. W. Finnis, A. T. Paxton, M. Methfessel, and M. van Schilfgarde, Phys. Rev. Lett., 81, 5149 (1998). Loading @@ -197,7 +197,7 @@ J. Sci. Comput. 36 (2), 147-170, (2014). [(Niklasson2014)] A. M. N. Niklasson and M. Cawkwell, J. Chem. Phys., 141, 164123, (2014). :link(Niklasson2014) :link(Niklasson2017) [(Niklasson2017)] A. M. N. Niklasson, J. Chem. Phys., 147, 054103 (2017). :link(Niklasson2012) Loading doc/src/fixes.txt +1 −0 Original line number Diff line number Diff line Loading @@ -59,6 +59,7 @@ Fixes :h1 fix_langevin fix_langevin_drude fix_langevin_eff fix_latte fix_lb_fluid fix_lb_momentum fix_lb_pc Loading doc/src/pair_eam.txt +2 −2 Original line number Diff line number Diff line Loading @@ -294,7 +294,7 @@ distribution have a ".cdeam" suffix. Style {eam/fs} computes pairwise interactions for metals and metal alloys using a generalized form of EAM potentials due to Finnis and Sinclair "(Finnis)"_#Finnis. The total energy Ei of an atom I is Sinclair "(Finnis)"_#Finnis1. The total energy Ei of an atom I is given by :c,image(Eqs/pair_eam_fs.jpg) Loading Loading @@ -442,7 +442,7 @@ of Physics: Condensed Matter, 16, S2629 (2004). [(Daw)] Daw, Baskes, Phys Rev Lett, 50, 1285 (1983). Daw, Baskes, Phys Rev B, 29, 6443 (1984). :link(Finnis) :link(Finnis1) [(Finnis)] Finnis, Sinclair, Philosophical Magazine A, 50, 45 (1984). :link(Stukowski) Loading Loading
doc/src/Section_packages.txt +1 −0 Original line number Diff line number Diff line Loading @@ -728,6 +728,7 @@ make lib-latte args="-b" # download and build in lib/latte/LATTE- make lib-latte args="-p $HOME/latte" # use existing LATTE installation in $HOME/latte make lib-latte args="-b -m gfortran" # download and build in lib/latte and # copy Makefile.lammps.gfortran to Makefile.lammps :pre Note that 3 symbolic (soft) links, "includelink" and "liblink" and "filelink", are created in lib/latte to point into the LATTE home dir. Loading
doc/src/fix_latte.txt +3 −3 Original line number Diff line number Diff line Loading @@ -66,7 +66,7 @@ reference charge of overlapping atom-centered densities and bond integrals are parameterized using a Slater-Koster tight-binding approach. This procedure, which usually is referred to as the DFTB method has been described in detail by ("Elstner"_#Elstner) and ("Finnis"_#Finnis) and coworkers. ("Finnis"_#Finnis2) and coworkers. The work of the LATTE developers follows that of Elstner closely with respect to the physical model. However, the development of LATTE is Loading Loading @@ -173,7 +173,7 @@ M. Haugk, T. Frauenheim, S. Suhai, and G. Seifert, Phys. Rev. B, 58, M. Haugk, T. Frauenheim, S. Suhai, and G. Seifert, Phys. Rev. B, 58, 7260 (1998). :link(Finnis) :link(Finnis2) [(Finnis)] M. W. Finnis, A. T. Paxton, M. Methfessel, and M. van Schilfgarde, Phys. Rev. Lett., 81, 5149 (1998). Loading @@ -197,7 +197,7 @@ J. Sci. Comput. 36 (2), 147-170, (2014). [(Niklasson2014)] A. M. N. Niklasson and M. Cawkwell, J. Chem. Phys., 141, 164123, (2014). :link(Niklasson2014) :link(Niklasson2017) [(Niklasson2017)] A. M. N. Niklasson, J. Chem. Phys., 147, 054103 (2017). :link(Niklasson2012) Loading
doc/src/fixes.txt +1 −0 Original line number Diff line number Diff line Loading @@ -59,6 +59,7 @@ Fixes :h1 fix_langevin fix_langevin_drude fix_langevin_eff fix_latte fix_lb_fluid fix_lb_momentum fix_lb_pc Loading
doc/src/pair_eam.txt +2 −2 Original line number Diff line number Diff line Loading @@ -294,7 +294,7 @@ distribution have a ".cdeam" suffix. Style {eam/fs} computes pairwise interactions for metals and metal alloys using a generalized form of EAM potentials due to Finnis and Sinclair "(Finnis)"_#Finnis. The total energy Ei of an atom I is Sinclair "(Finnis)"_#Finnis1. The total energy Ei of an atom I is given by :c,image(Eqs/pair_eam_fs.jpg) Loading Loading @@ -442,7 +442,7 @@ of Physics: Condensed Matter, 16, S2629 (2004). [(Daw)] Daw, Baskes, Phys Rev Lett, 50, 1285 (1983). Daw, Baskes, Phys Rev B, 29, 6443 (1984). :link(Finnis) :link(Finnis1) [(Finnis)] Finnis, Sinclair, Philosophical Magazine A, 50, 45 (1984). :link(Stukowski) Loading
