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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. More...
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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. More...
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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. More...
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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. More...
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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. More...
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