Merge pull request #590 from lammps/fortran-dftb (e53583d9) · Commits · 郑智淋 / lammps

doc/src/fix_msst.txt

+27 −19

Original line number	Diff line number	Diff line
		@@ -25,7 +25,7 @@ keyword = {q} or {mu} or {p0} or {v0} or {e0} or {tscale} or {beta} or {dftb} :l
		{e0} value = initial total energy (energy units)
		{tscale} value = reduction in initial temperature (unitless fraction between 0.0 and 1.0)
		{dftb} value = {yes} or {no} for whether using MSST in conjunction with DFTB+
		{beta} value = scale factor on energy contribution of DFTB+ :pre
		{beta} value = scale factor for improved energy conservation :pre
		:ule

		[Examples:]
		@@ -72,6 +72,14 @@ be calculated on the first step, after the energy specified by
		{tscale} is removed. The value of {e0} is not used in the dynamical
		equations, but is used in calculating the deviation from the Hugoniot.

		The keyword {beta} is a scaling term that can be added to the MSST
		ionic equations of motion to account for drift in the conserved
		quantity during long timescale simulations, similar to a Berendson
		thermostat. See "(Reed)"_#Reed and "(Goldman)"_#Goldman for more
		details. The value of {beta} must be between 0.0 and 1.0 inclusive.
		A value of 0.0 means no contribution, a value of 1.0 means a full
		contribution.

		Values of shockvel less than a critical value determined by the
		material response will not have compressive solutions. This will be
		reflected in lack of significant change of the volume in the MSST.
		@@ -95,23 +103,15 @@ or "_MSST_pe". The group for the new computes is "all".

		:line

		The {dftb} and {beta} keywords are to allow this fix to be used when
		LAMMPS is being driven by DFTB+, a density-functional tight-binding
		code.

		If the keyword {dftb} is used with a value of {yes}, then the MSST
		equations are altered to account for an energy contribution compute by
		DFTB+. In this case, you must define a "fix
		external"_fix_external.html command in your input script, which is
		used to callback to DFTB+ during the LAMMPS timestepping. DFTB+ will
		communicate its info to LAMMPS via that fix.

		The keyword {beta} is a scale factor on the DFTB+ energy contribution.
		The value of {beta} must be between 0.0 and 1.0 inclusive. A value of
		0.0 means no contribution, a value of 1.0 means a full contribution.

		(July 2017) More information about these keywords and the use of
		LAMMPS with DFTB+ will be added to the LAMMMPS documention soon.
		The {dftb} keyword is to allow this fix to be used when LAMMPS is
		being driven by DFTB+, a density-functional tight-binding code. If the
		keyword {dftb} is used with a value of {yes}, then the MSST equations
		are altered to account for the electron entropy contribution to the
		Hugonio relations and total energy. See "(Reed2)"_#Reed2 and
		"(Goldman)"_#Goldman for details on this contribution. In this case,
		you must define a "fix external"_fix_external.html command in your
		input script, which is used to callback to DFTB+ during the LAMMPS
		timestepping. DFTB+ will communicate its info to LAMMPS via that fix.

		:line

		@@ -182,4 +182,12 @@ timestep.
		:line

		:link(Reed)
		[(Reed)] Reed, Fried, and Joannopoulos, Phys. Rev. Lett., 90, 235503 (2003).
		[(Reed)] Reed, Fried, and Joannopoulos, Phys. Rev. Lett., 90, 235503
		(2003).

		:link(Reed2)
		[(Reed2)] Reed, J. Phys. Chem. C, 116, 2205 (2012).

		:link(Goldman)
		[(Goldman)] Goldman, Srinivasan, Hamel, Fried, Gaus, and Elstner,
		J. Phys. Chem. C, 117, 7885 (2013).

examples/COUPLE/README

+2 −2

Original line number	Diff line number	Diff line
		@@ -41,8 +41,8 @@ fortran a simple wrapper on the LAMMPS library API that
		can be called from Fortran
		fortran2 a more sophisticated wrapper on the LAMMPS library API that
		can be called from Fortran
		fortran3 wrapper written by Nir Goldman (LLNL), as an
		fortran_dftb wrapper written by Nir Goldman (LLNL), as an
		extension to fortran2, used for calling LAMMPS
		from Fortran DFTB+ code
		from Fortran DFTB+ tight-binding code

		Each sub-directory has its own README with more details.

examples/COUPLE/fortran3/LAMMPS-wrapper.cpp→examples/COUPLE/fortran_dftb/LAMMPS-wrapper.cpp

+0 −0

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examples/COUPLE/fortran3/LAMMPS-wrapper.h→examples/COUPLE/fortran_dftb/LAMMPS-wrapper.h

+0 −0

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examples/COUPLE/fortran3/LAMMPS-wrapper2.cpp→examples/COUPLE/fortran_dftb/LAMMPS-wrapper2.cpp

+25 −1

Original line number	Diff line number	Diff line
		@@ -47,11 +47,35 @@ void lammps_set_callback (void *ptr) {
		return;
		}

		void lammps_set_external_vector_length (void *ptr, int n) {
		class LAMMPS lmp = (class LAMMPS ) ptr;
		int ifix = lmp->modify->find_fix_by_style("external");
		FixExternal fix = (FixExternal ) lmp->modify->fix[ifix];
		fix->set_vector_length(n);
		return;
		}

		void lammps_set_external_vector (void *ptr, int n, double val) {
		class LAMMPS lmp = (class LAMMPS ) ptr;
		int ifix = lmp->modify->find_fix_by_style("external");
		FixExternal fix = (FixExternal ) lmp->modify->fix[ifix];
		fix->set_vector (n, val);
		return;
		}

		void lammps_set_user_energy (void *ptr, double energy) {
		class LAMMPS lmp = (class LAMMPS ) ptr;
		int ifix = lmp->modify->find_fix_by_style("external");
		FixExternal fix = (FixExternal ) lmp->modify->fix[ifix];
		fix->set_energy(energy);
		fix->set_energy_global(energy);
		return;
		}

		void lammps_set_user_virial (void ptr, double virial) {
		class LAMMPS lmp = (class LAMMPS ) ptr;
		int ifix = lmp->modify->find_fix_by_style("external");
		FixExternal fix = (FixExternal ) lmp->modify->fix[ifix];
		fix->set_virial_global(virial);
		return;
		}

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