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subroutine, public | qs_environment_methods::qs_env_setup (qs_env) |
| initializes various components of the qs_env, that need only atomic_kind_set, cell, dft_control, scf_control, c(i)nmo, c(i)nao, and particle_set to be initialized. The previous components of qs_env must be valid. Initializes pools, charges and pw_env. More...
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subroutine, public | qs_environment_methods::qs_env_rebuild_pw_env (qs_env) |
| rebuilds the pw_env in the given qs_env, allocating it if necessary More...
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subroutine, public | qs_environment_methods::qs_env_time_update (qs_env, time, itimes) |
| ... More...
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