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subroutine, public | qs_linres_methods::linres_localize (qs_env, linres_control, nspins, centers_only) |
| Find the centers and spreads of the wfn, if required apply a localization algorithm.
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subroutine, public | qs_linres_methods::linres_solver (p_env, qs_env, psi1, h1_psi0, psi0_order, iounit, should_stop) |
| scf loop to optimize the first order wavefunctions (psi1) given a perturbation as an operator applied to the ground state orbitals (h1_psi0) psi1 is defined wrt psi0_order (can be a subset of the occupied space) The reference ground state is defined through qs_env (density and ground state MOs) psi1 is orthogonal to the occupied orbitals in the ground state MO set (qs_envmos)
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subroutine, public | qs_linres_methods::linres_write_restart (qs_env, linres_section, vec, ivec, tag, ind) |
| ...
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subroutine, public | qs_linres_methods::linres_read_restart (qs_env, linres_section, vec, ivec, tag, ind) |
| ...
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