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(git:6a2e663)
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(git:6a2e663)
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Auxiliary routines for performing a constrained DFT SCF run with Quickstep. More...
Functions/Subroutines | |
| subroutine, public | 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 | build_diagonal_jacobian (qs_env, used_history) |
| Builds a strictly diagonal inverse Jacobian from MD/SCF history. More... | |
| subroutine, public | restart_inverse_jacobian (qs_env) |
| Restarts the finite difference inverse Jacobian. More... | |
| subroutine, public | print_inverse_jacobian (logger, inv_jacobian, iter_count) |
| Prints the finite difference inverse Jacobian to file. More... | |
| subroutine, public | 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 | 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... | |
Auxiliary routines for performing a constrained DFT SCF run with Quickstep.
| subroutine, public qs_cdft_scf_utils::prepare_jacobian_stencil | ( | type(qs_environment_type), pointer | qs_env, |
| integer | output_unit, | ||
| integer | nwork, | ||
| integer | pwork, | ||
| real(kind=dp), dimension(:), allocatable | coeff, | ||
| real(kind=dp), dimension(:), allocatable | step_multiplier, | ||
| real(kind=dp), dimension(:), allocatable | dh | ||
| ) |
Prepares the finite difference stencil for computing the Jacobian. The constraints are re-evaluated by perturbing each constraint.
| qs_env | the qs_env where to build the Jacobian |
| output_unit | the output unit number |
| nwork | the number of perturbations to take in the negative direction |
| pwork | the number of perturbations to take in the positive direction |
| coeff | list of coefficients that determine how to sum up the various perturbations |
| step_multiplier | list of values that determine how large steps to take for each perturbatio |
| dh | total length of the interval to use for computing the finite difference derivatives |
Definition at line 63 of file qs_cdft_scf_utils.F.
| subroutine, public qs_cdft_scf_utils::build_diagonal_jacobian | ( | type(qs_environment_type), pointer | qs_env, |
| logical | used_history | ||
| ) |
Builds a strictly diagonal inverse Jacobian from MD/SCF history.
| qs_env | the qs_environment_type where to compute the Jacobian |
| used_history | flag that determines if history was actually used to prepare the Jacobian |
Definition at line 204 of file qs_cdft_scf_utils.F.
| subroutine, public qs_cdft_scf_utils::restart_inverse_jacobian | ( | type(qs_environment_type), pointer | qs_env | ) |
Restarts the finite difference inverse Jacobian.
| qs_env | the qs_environment_type where to compute the Jacobian |
Definition at line 283 of file qs_cdft_scf_utils.F.
| subroutine, public qs_cdft_scf_utils::print_inverse_jacobian | ( | type(cp_logger_type), pointer | logger, |
| real(kind=dp), dimension(:, :), intent(in), pointer | inv_jacobian, | ||
| integer | iter_count | ||
| ) |
Prints the finite difference inverse Jacobian to file.
| logger | the default IO logger |
| inv_jacobian | the inverse Jacobian matrix |
| iter_count | the iteration number |
Definition at line 325 of file qs_cdft_scf_utils.F.
| subroutine, public qs_cdft_scf_utils::create_tmp_logger | ( | type(mp_para_env_type), pointer | para_env, |
| character(len=*) | project_name, | ||
| character(len=*) | suffix, | ||
| integer, intent(out) | output_unit, | ||
| type(cp_logger_type), intent(out), pointer | tmp_logger | ||
| ) |
Creates a temporary logger for redirecting output to a new file.
| para_env | the para_env |
| project_name | the project basename |
| suffix | the suffix |
| output_unit | the default unit number for the newly created temporary logger |
| tmp_logger | pointer to the newly created temporary logger |
Definition at line 363 of file qs_cdft_scf_utils.F.
| subroutine, public qs_cdft_scf_utils::initialize_inverse_jacobian | ( | type(scf_control_type), pointer | scf_control, |
| type(qs_scf_env_type), pointer | scf_env, | ||
| logical | explicit_jacobian, | ||
| logical | should_build, | ||
| logical | used_history | ||
| ) |
Checks if the inverse Jacobian should be calculated and initializes the calculation.
| scf_control | the scf_control that holds the Jacobian settings |
| scf_env | the scf_env that holds the CDFT iteration information |
| explicit_jacobian | flag that determines if the finite difference Jacobian is needed |
| should_build | flag that determines if the Jacobian should be built |
| used_history | flag that determines if SCF history has been used to build a Jacobian |
Definition at line 397 of file qs_cdft_scf_utils.F.
1.9.1