enable lj96 for fix adapt

This commit is contained in:
Evangelos Voyiatzis
2025-04-01 11:34:11 +02:00
committed by GitHub
parent 285baf27b5
commit c99ae613de
4 changed files with 15 additions and 1 deletions

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@ -178,6 +178,8 @@ formulas for the meaning of these parameters:
+------------------------------------------------------------------------------+--------------------------------------------------+-------------+ +------------------------------------------------------------------------------+--------------------------------------------------+-------------+
| :doc:`lennard/mdf <pair_mdf>` | A,B | type pairs | | :doc:`lennard/mdf <pair_mdf>` | A,B | type pairs |
+------------------------------------------------------------------------------+--------------------------------------------------+-------------+ +------------------------------------------------------------------------------+--------------------------------------------------+-------------+
| :doc:`lj96/cut <pair_lj96>` | epsilon,sigma | type pairs |
+------------------------------------------------------------------------------+--------------------------------------------------+-------------+
| :doc:`lj/class2 <pair_class2>` | epsilon,sigma | type pairs | | :doc:`lj/class2 <pair_class2>` | epsilon,sigma | type pairs |
+------------------------------------------------------------------------------+--------------------------------------------------+-------------+ +------------------------------------------------------------------------------+--------------------------------------------------+-------------+
| :doc:`lj/class2/coul/cut, lj/class2/coul/long <pair_class2>` | epsilon,sigma,coulombic_cutoff | type pairs | | :doc:`lj/class2/coul/cut, lj/class2/coul/long <pair_class2>` | epsilon,sigma,coulombic_cutoff | type pairs |

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@ -707,3 +707,12 @@ void PairLJ96Cut::born_matrix(int /*i*/, int /*j*/, int itype, int jtype, double
du2pair = factor_lj * du2; du2pair = factor_lj * du2;
} }
/* ---------------------------------------------------------------------- */
void *PairLJ96Cut::extract(const char *str, int &dim)
{
dim = 2;
if (strcmp(str, "epsilon") == 0) return (void *) epsilon;
if (strcmp(str, "sigma") == 0) return (void *) sigma;
return nullptr;
}

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@ -42,6 +42,7 @@ class PairLJ96Cut : public Pair {
void write_data_all(FILE *) override; void write_data_all(FILE *) override;
double single(int, int, int, int, double, double, double, double &) override; double single(int, int, int, int, double, double, double, double &) override;
void born_matrix(int, int, int, int, double, double, double, double &, double &) override; void born_matrix(int, int, int, int, double, double, double, double &, double &) override;
void *extract(const char *, int &) override;
void compute_inner() override; void compute_inner() override;
void compute_middle() override; void compute_middle() override;

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@ -18,7 +18,9 @@ pair_coeff: ! |
3 3 0.03375 3.2 3 3 0.03375 3.2
4 4 0.0253125 3.1 4 4 0.0253125 3.1
5 5 0.0253125 3.1 5 5 0.0253125 3.1
extract: ! "" extract: ! |
epsilon 2
sigma 2
natoms: 29 natoms: 29
init_vdwl: 112.14679117633445 init_vdwl: 112.14679117633445
init_coul: 0 init_coul: 0