Merge pull request #951 from martok/meam-diaref-fix (fe14bfd1) · Commits · 郑智淋 / lammps

lib/meam/meam_setup_done.F

+6 −4

Original line number	Diff line number	Diff line
		@@ -232,7 +232,8 @@ c pairs, but need to include NN2 contributions to those pairs as
		c well.
		if (lattce_meam(a,b).eq.'b1'.or.
		$ lattce_meam(a,b).eq.'b2'.or.
		$ lattce_meam(a,b).eq.'l12') then
		$ lattce_meam(a,b).eq.'l12'.or.
		$ lattce_meam(a,b).eq.'dia') then
		rarat = r*arat

		c phi_aa
		@@ -262,7 +263,8 @@ c phi_bb
		endif

		if (lattce_meam(a,b).eq.'b1'.
		$ or.lattce_meam(a,b).eq.'b2') then
		$ or.lattce_meam(a,b).eq.'b2'.
		$ or.lattce_meam(a,b).eq.'dia') then
		c Add contributions to the B1 or B2 potential
		call get_Zij(Z1,lattce_meam(a,b))
		call get_Zij2(Z2,arat,scrn,lattce_meam(a,b),
		@@ -720,9 +722,9 @@ c neighbor screening function for lattice type "latt"
		a = sqrt(2.d0)
		numscr = 4
		else if (latt.eq.'dia') then
		Zij2 = 0
		Zij2 = 12
		a = sqrt(8.d0/3.d0)
		numscr = 4
		numscr = 1
		if (cmin.lt.0.500001) then
		c call error('can not do 2NN MEAM for dia')
		endif

+2 −2

Original line number	Diff line number	Diff line
		@@ -277,9 +277,9 @@ MEAM::get_Zij2(const lattice_t latt, const double cmin, const double cmax, doubl
		break;

		case DIA:
		Zij2 = 0;
		Zij2 = 12;
		a = sqrt(8.0 / 3.0);
		numscr = 4;
		numscr = 1;
		if (cmin < 0.500001) {
		// call error('can not do 2NN MEAM for dia')
		}

+5 −6

Original line number	Diff line number	Diff line
		@@ -213,14 +213,12 @@ MEAM::compute_pair_meam(void)
		Z2 = get_Zij2(this->lattce_meam[a][b], this->Cmin_meam[a][a][b],
		this->Cmax_meam[a][a][b], arat, scrn);

		// The B1, B2, and L12 cases with NN2 have a trick to them; we
		// need to
		// compute the contributions from second nearest neighbors, like
		// a-a
		// The B1, B2, and L12 cases with NN2 have a trick to them; we need to
		// compute the contributions from second nearest neighbors, like a-a
		// pairs, but need to include NN2 contributions to those pairs as
		// well.
		if (this->lattce_meam[a][b] == B1 \|\| this->lattce_meam[a][b] == B2 \|\|
		this->lattce_meam[a][b] == L12) {
		this->lattce_meam[a][b] == L12 \|\| this->lattce_meam[a][b] == DIA) {
		rarat = r * arat;

		// phi_aa
		@@ -247,7 +245,8 @@ MEAM::compute_pair_meam(void)
		}
		}

		if (this->lattce_meam[a][b] == B1 \|\| this->lattce_meam[a][b] == B2) {
		if (this->lattce_meam[a][b] == B1 \|\| this->lattce_meam[a][b] == B2 \|\|
		this->lattce_meam[a][b] == DIA) {
		// Add contributions to the B1 or B2 potential
		Z1 = get_Zij(this->lattce_meam[a][b]);
		Z2 = get_Zij2(this->lattce_meam[a][b], this->Cmin_meam[a][a][b],