enable lj96 for fix adapt
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@ -178,6 +178,8 @@ formulas for the meaning of these parameters:
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+------------------------------------------------------------------------------+--------------------------------------------------+-------------+
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+------------------------------------------------------------------------------+--------------------------------------------------+-------------+
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| :doc:`lennard/mdf <pair_mdf>` | A,B | type pairs |
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| :doc:`lennard/mdf <pair_mdf>` | A,B | type pairs |
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+------------------------------------------------------------------------------+--------------------------------------------------+-------------+
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+------------------------------------------------------------------------------+--------------------------------------------------+-------------+
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| :doc:`lj96/cut <pair_lj96>` | epsilon,sigma | type pairs |
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+------------------------------------------------------------------------------+--------------------------------------------------+-------------+
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| :doc:`lj/class2 <pair_class2>` | epsilon,sigma | type pairs |
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| :doc:`lj/class2 <pair_class2>` | epsilon,sigma | type pairs |
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+------------------------------------------------------------------------------+--------------------------------------------------+-------------+
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+------------------------------------------------------------------------------+--------------------------------------------------+-------------+
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| :doc:`lj/class2/coul/cut, lj/class2/coul/long <pair_class2>` | epsilon,sigma,coulombic_cutoff | type pairs |
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| :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
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du2pair = factor_lj * du2;
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du2pair = factor_lj * du2;
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}
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}
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/* ---------------------------------------------------------------------- */
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void *PairLJ96Cut::extract(const char *str, int &dim)
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{
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dim = 2;
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if (strcmp(str, "epsilon") == 0) return (void *) epsilon;
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if (strcmp(str, "sigma") == 0) return (void *) sigma;
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return nullptr;
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}
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@ -42,6 +42,7 @@ class PairLJ96Cut : public Pair {
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void write_data_all(FILE *) override;
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void write_data_all(FILE *) override;
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double single(int, int, int, int, double, double, double, double &) override;
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double single(int, int, int, int, double, double, double, double &) override;
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void born_matrix(int, int, int, int, double, double, double, double &, double &) override;
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void born_matrix(int, int, int, int, double, double, double, double &, double &) override;
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void *extract(const char *, int &) override;
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void compute_inner() override;
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void compute_inner() override;
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void compute_middle() override;
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void compute_middle() override;
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@ -18,7 +18,9 @@ pair_coeff: ! |
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3 3 0.03375 3.2
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3 3 0.03375 3.2
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4 4 0.0253125 3.1
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4 4 0.0253125 3.1
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5 5 0.0253125 3.1
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5 5 0.0253125 3.1
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extract: ! ""
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extract: ! |
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epsilon 2
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sigma 2
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natoms: 29
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natoms: 29
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init_vdwl: 112.14679117633445
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init_vdwl: 112.14679117633445
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init_coul: 0
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init_coul: 0
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