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(git:b77b4be)
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(git:b77b4be)
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Calculate the derivatives of the MO coefficients wrt nuclear coordinates. More...
Functions/Subroutines | |
| subroutine, public | prepare_per_atom (dcdr_env, qs_env) |
| Prepare the environment for a choice of lambda. | |
| subroutine, public | dcdr_build_op_dr (dcdr_env, qs_env) |
| Build the operator for the position perturbation. | |
| subroutine, public | dcdr_response_dr (dcdr_env, p_env, qs_env) |
| Get the dC/dR by solving the Sternheimer equation, using the op_dR matrix. | |
| subroutine, public | apt_dr (qs_env, dcdr_env) |
| Calculate atomic polar tensor. | |
| subroutine, public | apt_dr_localization (qs_env, dcdr_env) |
| Calculate atomic polar tensor using the localized dipole operator. | |
Calculate the derivatives of the MO coefficients wrt nuclear coordinates.
| subroutine, public qs_dcdr::prepare_per_atom | ( | type(dcdr_env_type) | dcdr_env, |
| type(qs_environment_type), pointer | qs_env | ||
| ) |
| subroutine, public qs_dcdr::dcdr_build_op_dr | ( | type(dcdr_env_type) | dcdr_env, |
| type(qs_environment_type), pointer | qs_env | ||
| ) |
| subroutine, public qs_dcdr::dcdr_response_dr | ( | type(dcdr_env_type) | dcdr_env, |
| type(qs_p_env_type) | p_env, | ||
| type(qs_environment_type), pointer | qs_env | ||
| ) |
| subroutine, public qs_dcdr::apt_dr | ( | type(qs_environment_type), pointer | qs_env, |
| type(dcdr_env_type) | dcdr_env | ||
| ) |
| subroutine, public qs_dcdr::apt_dr_localization | ( | type(qs_environment_type), pointer | qs_env, |
| type(dcdr_env_type) | dcdr_env | ||
| ) |
1.9.8