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update esolver.h
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source/module_esolver/esolver_ks.h

Lines changed: 8 additions & 8 deletions
Original file line numberDiff line numberDiff line change
@@ -27,26 +27,26 @@ class ESolver_KS : public ESolver_FP
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virtual void before_all_runners(const Input_para& inp, UnitCell& cell) override;
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virtual void init_after_vc(const Input_para& inp, UnitCell& cell) override; // liuyu add 2023-03-09
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virtual void runner(const int istep, UnitCell& cell) override;
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// calculate electron density from a specific Hamiltonian
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virtual void hamilt2density(const int istep, const int iter, const double ethr);
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// calculate electron states from a specific Hamiltonian
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virtual void hamilt2estates(const double ethr) {};
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protected:
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//! Something to do before SCF iterations.
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virtual void before_scf(const int istep) {};
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virtual void init_after_vc(const Input_para& inp, UnitCell& cell) override; // liuyu add 2023-03-09
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//! Something to do before hamilt2density function in each iter loop.
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virtual void iter_init(const int istep, const int iter);
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//! Something to do after hamilt2density function in each iter loop.
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virtual void iter_finish(const int istep, int& iter);
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// calculate electron density from a specific Hamiltonian
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virtual void hamilt2density(const int istep, const int iter, const double ethr);
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// calculate electron states from a specific Hamiltonian
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virtual void hamilt2estates(const double ethr) {};
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//! Something to do after SCF iterations when SCF is converged or comes to the max iter step.
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virtual void after_scf(const int istep) override;
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