qs_cdft_scf_utils.F File Reference

#include "./base/base_uses.f90"

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Modules
module	qs_cdft_scf_utils
	Auxiliary routines for performing a constrained DFT SCF run with Quickstep.

Functions/Subroutines
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. More...
subroutine, public	qs_cdft_scf_utils::build_diagonal_jacobian (qs_env, used_history)
	Builds a strictly diagonal inverse Jacobian from MD/SCF history. More...
subroutine, public	qs_cdft_scf_utils::restart_inverse_jacobian (qs_env)
	Restarts the finite difference inverse Jacobian. More...
subroutine, public	qs_cdft_scf_utils::print_inverse_jacobian (logger, inv_jacobian, iter_count)
	Prints the finite difference inverse Jacobian to file. More...
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. More...
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. More...