Go to the source code of this file.
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module | qs_dcdr_utils |
| Calculate the derivatives of the MO coefficients wrt nuclear coordinates.
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subroutine, public | qs_dcdr_utils::multiply_localization (ao_matrix, mo_coeff, work, nmo, icenter, res) |
| Multiply (ao_matrix @ mo_coeff) and store the column icenter in res. More...
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subroutine, public | qs_dcdr_utils::dcdr_read_restart (qs_env, linres_section, vec, lambda, beta, tag) |
| Copied from linres_read_restart. More...
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subroutine, public | qs_dcdr_utils::dcdr_write_restart (qs_env, linres_section, vec, lambda, beta, tag) |
| Copied from linres_write_restart. More...
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subroutine, public | qs_dcdr_utils::dcdr_print (dcdr_env, qs_env) |
| Print the APT and sum rules. More...
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subroutine, public | qs_dcdr_utils::shift_wannier_into_cell (r, cell, r_shifted) |
| ... More...
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subroutine, public | qs_dcdr_utils::get_loc_setting (dcdr_env, qs_env) |
| ... More...
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subroutine, public | qs_dcdr_utils::dcdr_env_init (dcdr_env, qs_env) |
| Initialize the dcdr environment. More...
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subroutine, public | qs_dcdr_utils::dcdr_env_cleanup (qs_env, dcdr_env) |
| Deallocate the dcdr environment. More...
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