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Merge pull request #951 from martok/meam-diaref-fix

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Apply modifications to MEAM & MEAM/C as found by Kyung-Han Kang
This commit is contained in:
Steve Plimpton
2018-06-18 10:29:57 -06:00
committed by GitHub
parent d55c7039ee f68c6dddb8
commit fe14bfd1d2
3 changed files with 13 additions and 12 deletions
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10
lib/meam/meam_setup_done.F
View File

@ -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

4
src/USER-MEAMC/meam_funcs.cpp
View File

@ -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')
}

11
src/USER-MEAMC/meam_setup_done.cpp
View File

@ -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],