Documentation for module qs_dftb_matrices

Calculation of Overlap and Hamiltonian matrices in DFTB

source: qs_dftb_matrices.F
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public Subroutines/Functions:

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Constructs the 1-el DFTB hamiltonian
Constructs the 1-el DFTB hamiltonian
Constructs an empty 1-el DFTB hamiltonian
Constructs the derivative w.r.t. 1-el DFTB hamiltonian QMMM terms
Constructs the derivative w.r.t. 1-el DFTB hamiltonian QMMM terms

SUBROUTINEbuild_dftb_ks_matrix(qs_env, calculate_forces, just_energy)

...

Arguments:
POINTER
:: qs_env ...
LOGICAL,
INTENT(in)
:: calculate_forces ...
LOGICAL,
INTENT(in)
:: just_energy ...

SUBROUTINEbuild_dftb_matrices(qs_env, para_env, calculate_forces)

...

Arguments:
POINTER
:: qs_env ...
POINTER
:: para_env ...
LOGICAL,
INTENT(in)
:: calculate_forces ...

SUBROUTINEbuild_dftb_overlap(qs_env, nderivative, matrix_s)

...

Arguments:
POINTER
:: qs_env ...
INTEGER,
INTENT(in)
:: nderivative ...
POINTER
:: matrix_s(:) ...

SUBROUTINEbuild_dftb_qmmm_matrix(qs_env, qmmm_env, particles_mm, mm_cell, para_env)

Constructs the 1-el DFTB hamiltonian

Arguments:
POINTER
:: qs_env ...
POINTER
:: qmmm_env ...
POINTER
:: particles_mm(:) ...
TYPE(cell_type),
POINTER
:: mm_cell ...
POINTER
:: para_env ...

SUBROUTINEbuild_dftb_qmmm_matrix_pc(qs_env, qmmm_env, particles_mm, mm_cell, para_env)

Constructs the 1-el DFTB hamiltonian

Arguments:
POINTER
:: qs_env ...
POINTER
:: qmmm_env ...
POINTER
:: particles_mm(:) ...
TYPE(cell_type),
POINTER
:: mm_cell ...
POINTER
:: para_env ...

SUBROUTINEbuild_dftb_qmmm_matrix_zero(qs_env, para_env)

Constructs an empty 1-el DFTB hamiltonian

Arguments:
POINTER
:: qs_env ...
POINTER
:: para_env ...

SUBROUTINEderiv_dftb_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

Arguments:
POINTER
:: qs_env ...
POINTER
:: qmmm_env ...
POINTER
:: particles_mm(:) ...
TYPE(cell_type),
POINTER
:: mm_cell ...
POINTER
:: para_env ...
LOGICAL,
INTENT(in),
OPTIONAL
:: calc_force ...
REAL(dp),
POINTER
:: forces(:,:) ...
REAL(dp),
POINTER
:: forces_added_charges(:,:) ...

SUBROUTINEderiv_dftb_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

Arguments:
POINTER
:: qs_env ...
POINTER
:: qmmm_env ...
POINTER
:: particles_mm(:) ...
TYPE(cell_type),
POINTER
:: mm_cell ...
POINTER
:: para_env ...
LOGICAL,
INTENT(in),
OPTIONAL
:: calc_force ...
REAL(dp),
POINTER
:: forces(:,:) ...
REAL(dp),
POINTER
:: forces_added_charges(:,:) ...