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module | qs_linres_issc_utils |
| Chemical shift calculation by dfpt Initialization of the issc_env, creation of the special neighbor lists Perturbation Hamiltonians by application of the p and rxp oprtators to psi0 Write output Deallocate everything.
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subroutine, public | qs_linres_issc_utils::issc_response (issc_env, p_env, qs_env) |
| Initialize the issc environment. More...
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subroutine, public | qs_linres_issc_utils::issc_issc (issc_env, qs_env, iatom) |
| ... More...
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subroutine, public | qs_linres_issc_utils::issc_print (issc_env, qs_env) |
| ... More...
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subroutine, public | qs_linres_issc_utils::issc_env_init (issc_env, qs_env) |
| Initialize the issc environment. More...
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subroutine, public | qs_linres_issc_utils::issc_env_cleanup (issc_env) |
| Deallocate the issc environment. More...
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