diff --git a/doc/model/dprc.md b/doc/model/dprc.md index 9984ed9b1d..719421108a 100644 --- a/doc/model/dprc.md +++ b/doc/model/dprc.md @@ -29,18 +29,17 @@ As described in the paper, the DPRc model only corrects $E_\text{QM}$ and $E_\te "type": "hybrid", "list" : [ { - "type": "se_e2_a", + "type": "se_a_ebd_v2", "sel": [6, 11, 0, 6, 0, 1], "rcut_smth": 1.00, "rcut": 9.00, "neuron": [12, 25, 50], "exclude_types": [[2, 2], [2, 4], [4, 4], [0, 2], [0, 4], [1, 2], [1, 4], [3, 2], [3, 4], [5, 2], [5, 4]], "axis_neuron": 12, - "set_davg_zero": true, "_comment": " QM/QM interaction" }, { - "type": "se_e2_a", + "type": "se_a_ebd_v2", "sel": [6, 11, 100, 6, 50, 1], "rcut_smth": 0.50, "rcut": 6.00, @@ -54,7 +53,7 @@ As described in the paper, the DPRc model only corrects $E_\text{QM}$ and $E_\te } ``` -{ref}`exclude_types ` can be generated by the following Python script: +{ref}`exclude_types ` can be generated by the following Python script: ```py from itertools import combinations_with_replacement, product @@ -86,7 +85,7 @@ Also, DPRc assumes MM atom energies ({ref}`atom_ener ` only works when {ref}`descriptor/set_davg_zero ` is `true`. +Note that {ref}`atom_ener ` only works when {ref}`descriptor/set_davg_zero ` of the QM/MM part is `true`. ## Run MD simulations diff --git a/examples/dprc/generalized_force/input.json b/examples/dprc/generalized_force/input.json index 80a9ebeb1b..1bb0f687eb 100644 --- a/examples/dprc/generalized_force/input.json +++ b/examples/dprc/generalized_force/input.json @@ -19,7 +19,7 @@ "type": "hybrid", "list": [ { - "type": "se_e2_a", + "type": "se_a_ebd_v2", "sel": [ 6, 1, diff --git a/examples/dprc/normal/input.json b/examples/dprc/normal/input.json index eba044fd43..f85607f855 100644 --- a/examples/dprc/normal/input.json +++ b/examples/dprc/normal/input.json @@ -19,7 +19,7 @@ "type": "hybrid", "list": [ { - "type": "se_e2_a", + "type": "se_a_ebd_v2", "sel": [ 6, 1,