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Searched refs:lattce_meam (Results 1 – 13 of 13) sorted by relevance

/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/lib/meam/
H A Dmeam_setup_param.F98 lattce_meam(index(1),index(2)) = "fcc"
100 lattce_meam(index(1),index(2)) = "bcc"
102 lattce_meam(index(1),index(2)) = "hcp"
104 lattce_meam(index(1),index(2)) = "dim"
106 lattce_meam(index(1),index(2)) = "dia"
108 lattce_meam(index(1),index(2)) = 'b1'
110 lattce_meam(index(1),index(2)) = 'c11'
112 lattce_meam(index(1),index(2)) = 'l12'
114 lattce_meam(index(1),index(2)) = 'b2'
H A Dmeam_setup_global.F42 lattce_meam(i,i) = 'fcc'
44 lattce_meam(i,i) = 'bcc'
46 lattce_meam(i,i) = 'hcp'
48 lattce_meam(i,i) = 'dim'
50 lattce_meam(i,i) = 'dia'
72 if (lattce_meam(i,i).eq.'fcc') then
74 elseif (lattce_meam(i,i).eq.'bcc') then
76 elseif (lattce_meam(i,i).eq.'hcp') then
78 elseif (lattce_meam(i,i).eq.'dim') then
80 elseif (lattce_meam(i,i).eq.'dia') then
H A Dmeam_setup_done.F107 lattce_meam(i,j) = lattce_meam(j,i)
254 if (lattce_meam(a,b).eq.'b1'.
357 call get_Zij(Z12,lattce_meam(a,b))
369 if (lattce_meam(a,b).eq.'c11') then
391 $ r,a,b,lattce_meam(a,b))
395 if (lattce_meam(a,b).eq.'c11') then
396 latta = lattce_meam(a,a)
488 if (lattce_meam(a,b).eq.'c11') then
489 latta = lattce_meam(a,a)
500 call get_Zij(Z1nn,lattce_meam(a,a))
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H A Dmeam_data.F61 character*3 lattce_meam(maxelt,maxelt)
H A Dmeam_dens_final.F104 call get_shpfcn(shp,lattce_meam(elti,elti))
122 call get_shpfcn(shpi,lattce_meam(elti,elti))
H A Dmeam_force.F359 call get_shpfcn(shpi,lattce_meam(elti,elti))
360 call get_shpfcn(shpj,lattce_meam(eltj,eltj))
/dports/science/lammps/lammps-stable_29Sep2021/src/MEAM/
H A Dmeam_setup_done.cpp116 this->lattce_meam[i][j] = this->lattce_meam[j][i]; in alloyparams()
237 if (this->lattce_meam[a][b] == B1 || this->lattce_meam[a][b] == B2 || in compute_pair_meam()
238 this->lattce_meam[a][b] == L12 || this->lattce_meam[a][b] == DIA) { in compute_pair_meam()
255 if (this->lattce_meam[a][b] == B1 || this->lattce_meam[a][b] == B2 || in compute_pair_meam()
344 Z1 = get_Zij(this->lattce_meam[a][a]); in phi_meam()
355 if (this->lattce_meam[a][b] == C11) { in phi_meam()
380 if (this->lattce_meam[a][b] == C11) { in phi_meam()
381 latta = this->lattce_meam[a][a]; in phi_meam()
464 if (this->lattce_meam[a][b] == C11) { in phi_meam()
465 latta = this->lattce_meam[a][a]; in phi_meam()
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H A Dmeam_setup_global.cpp48 this->lattce_meam[i][i] = lat[i]; in meam_setup_global()
66 switch(this->lattce_meam[i][i]) { in meam_setup_global()
H A Dmeam_dens_final.cpp70 Z = get_Zij(this->lattce_meam[elti][elti]); in meam_dens_final()
76 …get_shpfcn(this->lattce_meam[elti][elti], this->stheta_meam[elti][elti], this->ctheta_meam[elti][e… in meam_dens_final()
H A Dmeam_impl.cpp47 lattce_meam[i][j] = FCC; in MEAM()
H A Dmeam_setup_param.cpp125 this->lattce_meam[index[0]][index[1]] = vlat; in meam_setup_param()
H A Dmeam.h93 lattice_t lattce_meam[maxelt][maxelt]; variable
H A Dmeam_force.cpp308 …get_shpfcn(this->lattce_meam[elti][elti], this->stheta_meam[elti][elti], this->ctheta_meam[elti][e… in meam_force()
309 …get_shpfcn(this->lattce_meam[eltj][eltj], this->stheta_meam[elti][elti], this->ctheta_meam[elti][e… in meam_force()