Go to the source code of this file.
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subroutine, public | qs_cdft_utils::becke_constraint_init (qs_env) |
| Initializes the Becke constraint environment. More...
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subroutine, public | qs_cdft_utils::read_becke_section (cdft_control, becke_section) |
| reads the input parameters specific to Becke-based CDFT constraints More...
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subroutine, public | qs_cdft_utils::read_cdft_control_section (qs_control, cdft_control_section) |
| reads the input parameters needed for CDFT with OT More...
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subroutine, public | qs_cdft_utils::hfun_scale (fout, fun1, fun2, divide, small) |
| Calculate fout = fun1/fun2 or fout = fun1*fun2. More...
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subroutine, public | qs_cdft_utils::hirshfeld_constraint_init (qs_env) |
| Initializes Gaussian Hirshfeld constraints. More...
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subroutine, public | qs_cdft_utils::cdft_constraint_print (qs_env, electronic_charge) |
| Prints information about CDFT constraints. More...
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subroutine, public | qs_cdft_utils::cdft_print_weight_function (qs_env) |
| Prints CDFT weight functions to cube files. More...
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subroutine, public | qs_cdft_utils::cdft_print_hirshfeld_density (qs_env) |
| Prints Hirshfeld weight function and promolecule density. More...
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