Go to the source code of this file.
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subroutine, public | qmmm_tb_methods::build_tb_qmmm_matrix (qs_env, qmmm_env, particles_mm, mm_cell, para_env) |
| Constructs the 1-el DFTB hamiltonian.
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subroutine, public | qmmm_tb_methods::build_tb_qmmm_matrix_zero (qs_env, para_env) |
| Constructs an empty 1-el DFTB hamiltonian.
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subroutine, public | qmmm_tb_methods::build_tb_qmmm_matrix_pc (qs_env, qmmm_env, particles_mm, mm_cell, para_env) |
| Constructs the 1-el DFTB hamiltonian.
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subroutine, public | qmmm_tb_methods::deriv_tb_qmmm_matrix (qs_env, qmmm_env, particles_mm, mm_cell, para_env, calc_force, forces, forces_added_charges) |
| Constructs the derivative w.r.t. 1-el DFTB hamiltonian QMMM terms.
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subroutine, public | qmmm_tb_methods::deriv_tb_qmmm_matrix_pc (qs_env, qmmm_env, particles_mm, mm_cell, para_env, calc_force, forces, forces_added_charges) |
| Constructs the derivative w.r.t. 1-el DFTB hamiltonian QMMM terms.
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