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module | pao_io |
| Routines for reading and writing restart files.
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subroutine, public | pao_io::pao_read_restart (pao, qs_env) |
| Reads restart file. More...
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subroutine, public | pao_io::pao_read_raw (filename, param, hmat, kinds, atom2kind, positions, xblocks, ml_range) |
| Reads a restart file into temporary datastructures. More...
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subroutine, public | pao_io::pao_kinds_ensure_equal (pao, qs_env, ikind, pao_kind) |
| Ensure that the kind read from the restart is equal to the kind curretly in use. More...
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subroutine, public | pao_io::pao_write_restart (pao, qs_env, energy) |
| Writes restart file. More...
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subroutine, public | pao_io::pao_write_ks_matrix_csr (qs_env, ls_scf_env) |
| writing the KS matrix (in terms of the PAO basis) in csr format into a file More...
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subroutine, public | pao_io::pao_write_s_matrix_csr (qs_env, ls_scf_env) |
| writing the overlap matrix (in terms of the PAO basis) in csr format into a file More...
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