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This commit is contained in:
Axel Kohlmeyer
2024-12-17 21:18:10 -05:00
parent cac3bdd175
commit a47503fd8b
1 changed files with 5 additions and 52 deletions
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57
src/EXTRA-PAIR/pair_dispersion_d3.cpp
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@ -32,6 +32,7 @@
#include <algorithm> #include <algorithm>
#include <cmath> #include <cmath>
#include <cstring>
#include <unordered_map> #include <unordered_map>
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
@ -268,9 +269,8 @@ void PairDispersionD3::read_c6ab(int *atomic_numbers, int ntypes)
void PairDispersionD3::coeff(int narg, char **arg) void PairDispersionD3::coeff(int narg, char **arg)
{ {
int ntypes = atom->ntypes; int ntypes = atom->ntypes;
if (narg != ntypes + 2) { error->all(FLERR, "Pair_coeff * * needs: element1 element2 ..."); } if (narg != ntypes + 2) error->all(FLERR, "Pair_coeff * * needs: element1 element2 ...");
if (!allocated) allocate(); if (!allocated) allocate();
@ -291,51 +291,6 @@ void PairDispersionD3::coeff(int narg, char **arg)
if (count == 0) error->all(FLERR, "Incorrect args for pair coefficients"); if (count == 0) error->all(FLERR, "Incorrect args for pair coefficients");
/*
scale r4/r2 values of the atoms by sqrt(Z)
sqrt is also globally close to optimum
together with the factor 1/2 this yield reasonable
c8 for he, ne and ar. for larger Z, C8 becomes too large
which effectively mimics higher R^n terms neglected due
to stability reasons
r2r4 =sqrt(0.5*r2r4(i)*ddouble(i)**0.5 ) with i=elementnumber
the large number of digits is just to keep the results consistent
with older versions. They should not imply any higher accuracy than
the old values
*/
double r2r4_ref[NUM_ELEMENTS + 1] = {
0, 2.00734898, 1.56637132, 5.01986934, 3.85379032, 3.64446594, 3.10492822,
2.71175247, 2.59361680, 2.38825250, 2.21522516, 6.58585536, 5.46295967, 5.65216669,
4.88284902, 4.29727576, 4.04108902, 3.72932356, 3.44677275, 7.97762753, 7.07623947,
6.60844053, 6.28791364, 6.07728703, 5.54643096, 5.80491167, 5.58415602, 5.41374528,
5.28497229, 5.22592821, 5.09817141, 6.12149689, 5.54083734, 5.06696878, 4.87005108,
4.59089647, 4.31176304, 9.55461698, 8.67396077, 7.97210197, 7.43439917, 6.58711862,
6.19536215, 6.01517290, 5.81623410, 5.65710424, 5.52640661, 5.44263305, 5.58285373,
7.02081898, 6.46815523, 5.98089120, 5.81686657, 5.53321815, 5.25477007, 11.02204549,
10.15679528, 9.35167836, 9.06926079, 8.97241155, 8.90092807, 8.85984840, 8.81736827,
8.79317710, 7.89969626, 8.80588454, 8.42439218, 8.54289262, 8.47583370, 8.45090888,
8.47339339, 7.83525634, 8.20702843, 7.70559063, 7.32755997, 7.03887381, 6.68978720,
6.05450052, 5.88752022, 5.70661499, 5.78450695, 7.79780729, 7.26443867, 6.78151984,
6.67883169, 6.39024318, 6.09527958, 11.79156076, 11.10997644, 9.51377795, 8.67197068,
8.77140725, 8.65402716, 8.53923501, 8.85024712}; // atomic <r^2>/<r^4> values
double rcov_ref[NUM_ELEMENTS + 1] = {
0, 0.80628308, 1.15903197, 3.02356173, 2.36845659, 1.94011865, 1.88972601,
1.78894056, 1.58736983, 1.61256616, 1.68815527, 3.52748848, 3.14954334, 2.84718717,
2.62041997, 2.77159820, 2.57002732, 2.49443835, 2.41884923, 4.43455700, 3.88023730,
3.35111422, 3.07395437, 3.04875805, 2.77159820, 2.69600923, 2.62041997, 2.51963467,
2.49443835, 2.54483100, 2.74640188, 2.82199085, 2.74640188, 2.89757982, 2.77159820,
2.87238349, 2.94797246, 4.76210950, 4.20778980, 3.70386304, 3.50229216, 3.32591790,
3.12434702, 2.89757982, 2.84718717, 2.84718717, 2.72120556, 2.89757982, 3.09915070,
3.22513231, 3.17473967, 3.17473967, 3.09915070, 3.32591790, 3.30072128, 5.26603625,
4.43455700, 4.08180818, 3.70386304, 3.98102289, 3.95582657, 3.93062995, 3.90543362,
3.80464833, 3.82984466, 3.80464833, 3.77945201, 3.75425569, 3.75425569, 3.72905937,
3.85504098, 3.67866672, 3.45189952, 3.30072128, 3.09915070, 2.97316878, 2.92277614,
2.79679452, 2.82199085, 2.84718717, 3.32591790, 3.27552496, 3.27552496, 3.42670319,
3.30072128, 3.47709584, 3.57788113, 5.06446567, 4.56053862, 4.20778980, 3.98102289,
3.82984466, 3.85504098, 3.88023730, 3.90543362}; // covalent radii
for (int i = 1; i <= ntypes; i++) { for (int i = 1; i <= ntypes; i++) {
r2r4[i] = r2r4_ref[atomic_numbers[i - 1]]; r2r4[i] = r2r4_ref[atomic_numbers[i - 1]];
rcov[i] = rcov_ref[atomic_numbers[i - 1]]; rcov[i] = rcov_ref[atomic_numbers[i - 1]];
@ -368,12 +323,10 @@ void PairDispersionD3::calc_coordination_number()
memory->grow(cn, nmax, "pair:cn"); memory->grow(cn, nmax, "pair:cn");
memory->grow(dc6, nmax, "pair:dc6"); memory->grow(dc6, nmax, "pair:dc6");
} }
// zero out coordination number // zero out coordination number
if (newton_pair) { memset(cn, 0, sizeof(double) * (newton_pair ? nall : nlocal));
for (int i = 0; i < nall; i++) cn[i] = 0.0, dc6[i] = 0.0; memset(dc6, 0, sizeof(double) * (newton_pair ? nall : nlocal));
} else {
for (int i = 0; i < nlocal; i++) cn[i] = 0.0, dc6[i] = 0.0;
}
int inum = list->inum; int inum = list->inum;
int *ilist = list->ilist; int *ilist = list->ilist;