Go to the source code of this file.
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module | nnp_acsf |
| Functionality for atom centered symmetry functions for neural network potentials.
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subroutine, public | nnp_acsf::nnp_calc_acsf (nnp, i, dsymdxyz, stress) |
| Calculate atom centered symmetry functions for given atom i. More...
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subroutine, public | nnp_acsf::nnp_sort_ele (ele, nuc_ele) |
| Sort element array according to atomic number. More...
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subroutine, public | nnp_acsf::nnp_sort_acsf (nnp) |
| Sort symmetry functions according to different criteria. More...
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subroutine, public | nnp_acsf::nnp_init_acsf_groups (nnp) |
| Initialize symmetry function groups. More...
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subroutine, public | nnp_acsf::nnp_write_acsf (nnp, para_env, printtag) |
| Write symmetry function information. More...
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