Go to the source code of this file.
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module | qs_outer_scf |
| Routines for performing an outer scf loop.
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integer function, public | qs_outer_scf::outer_loop_variables_count (scf_control, cdft_control) |
| returns the number of variables that is employed in the outer loop. with a CDFT constraint this value is returned by the cdft_control type More...
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subroutine, public | qs_outer_scf::outer_loop_gradient (qs_env, scf_env) |
| computes the gradient wrt to the outer loop variables More...
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subroutine, public | qs_outer_scf::outer_loop_optimize (scf_env, scf_control) |
| optimizes the parameters of the outer_scf More...
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subroutine, public | qs_outer_scf::outer_loop_update_qs_env (qs_env, scf_env) |
| propagates the updated variables to wherever they need to be set in qs_env More...
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subroutine, public | qs_outer_scf::outer_loop_extrapolate (qs_env) |
| uses the outer_scf_history to extrapolate new values for the variables and updates their value in qs_env accordingly More...
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subroutine, public | qs_outer_scf::outer_loop_switch (scf_env, scf_control, cdft_control, dir) |
| switch between two outer_scf envs stored in cdft_control More...
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subroutine, public | qs_outer_scf::outer_loop_purge_history (qs_env) |
| purges outer_scf_history zeroing everything except the latest value of the outer_scf variable stored in qs_control More...
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