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module | qs_cdft_scf_utils |
| Auxiliary routines for performing a constrained DFT SCF run with Quickstep.
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subroutine, public | qs_cdft_scf_utils::prepare_jacobian_stencil (qs_env, output_unit, nwork, pwork, coeff, step_multiplier, dh) |
| Prepares the finite difference stencil for computing the Jacobian. The constraints are re-evaluated by perturbing each constraint.
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subroutine, public | qs_cdft_scf_utils::build_diagonal_jacobian (qs_env, used_history) |
| Builds a strictly diagonal inverse Jacobian from MD/SCF history.
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subroutine, public | qs_cdft_scf_utils::restart_inverse_jacobian (qs_env) |
| Restarts the finite difference inverse Jacobian.
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subroutine, public | qs_cdft_scf_utils::print_inverse_jacobian (logger, inv_jacobian, iter_count) |
| Prints the finite difference inverse Jacobian to file.
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subroutine, public | qs_cdft_scf_utils::create_tmp_logger (para_env, project_name, suffix, output_unit, tmp_logger) |
| Creates a temporary logger for redirecting output to a new file.
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subroutine, public | qs_cdft_scf_utils::initialize_inverse_jacobian (scf_control, scf_env, explicit_jacobian, should_build, used_history) |
| Checks if the inverse Jacobian should be calculated and initializes the calculation.
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