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NEGF: Improved contact Fermi level calculation and minor.
This commit is contained in:
Dmitry Ryndyk
Frederick Stein
parent
c6af51da12
commit
f4fc7e3a19
3 changed files with 99 additions and 40 deletions
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@ -286,6 +286,7 @@ CONTAINS
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CALL section_vals_val_get(contact_section, "FERMI_LEVEL", &
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r_val=negf_control%contacts(i_rep)%fermi_level, &
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i_rep_section=i_rep, explicit=is_explicit)
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IF (.NOT. is_explicit) negf_control%contacts(i_rep)%refine_fermi_level = .FALSE.
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negf_control%contacts(i_rep)%compute_fermi_level = (.NOT. is_explicit) .OR. &
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negf_control%contacts(i_rep)%refine_fermi_level
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@ -369,43 +369,44 @@ CONTAINS
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CALL get_iterator_info(nl_iterator, iatom=iatom_row, jatom=iatom_col, cell=cell)
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IF (ABS(cell(direction_axis_abs)) == 1) THEN
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IF (iatom_row <= iatom_col) THEN
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! secondary unit cell, i <= j:
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CALL dbcsr_get_block_p(matrix=matrix_cell_1, &
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row=iatom_row, col=iatom_col, block=block_dest, found=found)
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CPASSERT(found)
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CALL dbcsr_get_block_p(matrix=matrix_cells_raw(-cell(direction_axis_abs))%matrix, &
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row=iatom_row, col=iatom_col, block=block_src, found=found)
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CPASSERT(found)
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block_dest(:, :) = block_src(:, :)
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CALL dbcsr_get_block_p(matrix=matrix_cell_minus1, &
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row=iatom_row, col=iatom_col, block=block_dest, found=found)
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CPASSERT(found)
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CALL dbcsr_get_block_p(matrix=matrix_cells_raw(cell(direction_axis_abs))%matrix, &
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row=iatom_row, col=iatom_col, block=block_src, found=found)
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CPASSERT(found)
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block_dest(:, :) = block_src(:, :)
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IF (iatom_row <= iatom_col) THEN
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! secondary unit cell, i <= j:
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CALL dbcsr_get_block_p(matrix=matrix_cell_1, &
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row=iatom_row, col=iatom_col, block=block_dest, found=found)
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CPASSERT(found)
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CALL dbcsr_get_block_p(matrix=matrix_cells_raw(-cell(direction_axis_abs))%matrix, &
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row=iatom_row, col=iatom_col, block=block_src, found=found)
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CPASSERT(found)
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block_dest(:, :) = block_src(:, :)
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ELSE
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! secondary unit cell, i > j:
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CALL dbcsr_get_block_p(matrix=matrix_cell_1, &
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row=iatom_col, col=iatom_row, block=block_dest, found=found)
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CPASSERT(found)
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CALL dbcsr_get_block_p(matrix=matrix_cells_raw(-cell(direction_axis_abs))%matrix, &
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row=iatom_col, col=iatom_row, block=block_src, found=found)
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CPASSERT(found)
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block_dest(:, :) = block_src(:, :)
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CALL dbcsr_get_block_p(matrix=matrix_cell_minus1, &
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row=iatom_row, col=iatom_col, block=block_dest, found=found)
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CPASSERT(found)
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CALL dbcsr_get_block_p(matrix=matrix_cells_raw(cell(direction_axis_abs))%matrix, &
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row=iatom_row, col=iatom_col, block=block_src, found=found)
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CPASSERT(found)
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block_dest(:, :) = block_src(:, :)
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CALL dbcsr_get_block_p(matrix=matrix_cell_minus1, &
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row=iatom_col, col=iatom_row, block=block_dest, found=found)
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CPASSERT(found)
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CALL dbcsr_get_block_p(matrix=matrix_cells_raw(cell(direction_axis_abs))%matrix, &
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row=iatom_col, col=iatom_row, block=block_src, found=found)
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CPASSERT(found)
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block_dest(:, :) = block_src(:, :)
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ELSE
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! secondary unit cell, i > j:
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CALL dbcsr_get_block_p(matrix=matrix_cell_1, &
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row=iatom_col, col=iatom_row, block=block_dest, found=found)
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CPASSERT(found)
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CALL dbcsr_get_block_p(matrix=matrix_cells_raw(-cell(direction_axis_abs))%matrix, &
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row=iatom_col, col=iatom_row, block=block_src, found=found)
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CPASSERT(found)
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block_dest(:, :) = block_src(:, :)
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END IF
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CALL dbcsr_get_block_p(matrix=matrix_cell_minus1, &
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row=iatom_col, col=iatom_row, block=block_dest, found=found)
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CPASSERT(found)
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CALL dbcsr_get_block_p(matrix=matrix_cells_raw(cell(direction_axis_abs))%matrix, &
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row=iatom_col, col=iatom_row, block=block_src, found=found)
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CPASSERT(found)
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block_dest(:, :) = block_src(:, :)
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END IF
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END IF
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@ -111,6 +111,7 @@ MODULE negf_methods
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seconds
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USE qs_density_mixing_types, ONLY: direct_mixing_nr,&
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gspace_mixing_nr
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USE qs_energy_types, ONLY: qs_energy_type
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USE qs_environment_types, ONLY: get_qs_env,&
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qs_environment_type
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USE qs_gspace_mixing, ONLY: gspace_mixing
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@ -243,11 +244,14 @@ CONTAINS
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WRITE (log_unit, "( ' ------------------')")
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WRITE (log_unit, "(' From the force environment:',I16)") negf_control%contacts(icontact)%force_env_index
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WRITE (log_unit, "(' Number of atoms:',I27)") SIZE(negf_control%contacts(icontact)%atomlist_bulk)
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IF (verbose_output) WRITE (log_unit, "(' Atoms belonging to a contact:')")
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IF (verbose_output) WRITE (log_unit, "(' Atoms belonging to a contact (from the entire sysem):')")
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IF (verbose_output) WRITE (log_unit, "(16I5)") negf_control%contacts(icontact)%atomlist_bulk
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WRITE (log_unit, "(' Number of atoms in a primary unit cell:',I4)") SIZE(negf_env%contacts(icontact)%atomlist_cell0)
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IF (verbose_output) WRITE (log_unit, "(' Atoms belonging to a primary unit cell:')")
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IF (verbose_output) WRITE (log_unit, "(' Atoms belonging to a primary unit cell (from the entire sysem):')")
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IF (verbose_output) WRITE (log_unit, "(16I5)") negf_env%contacts(icontact)%atomlist_cell0
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IF (verbose_output) WRITE (log_unit, "(' Atom mapping of a unit cell of the bulk electrode:')")
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IF (verbose_output) WRITE (log_unit, "(16I5)") negf_env%contacts(icontact)%atom_map_cell0(:)%iatom
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IF (verbose_output) WRITE (log_unit, "(' Direction of an electrode: ',I16)") negf_env%contacts(icontact)%direction_axis
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n = SIZE(negf_env%contacts(icontact)%h_00(1)%local_data, 1)
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WRITE (sfmt, "('(',i0,'(E15.5))')") n
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WRITE (log_unit, "(' The number of atomic orbtals:',I14)") n
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@ -273,12 +277,53 @@ CONTAINS
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END DO
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END IF
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END DO
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WRITE (log_unit, "(/,' Atoms in the full scattering region:',I4)") SIZE(negf_control%atomlist_S_screening)
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WRITE (log_unit, "(/,' The full scattering region')")
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WRITE (log_unit, "( ' --------------------------')")
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WRITE (log_unit, "(' Number of atoms:',I27)") SIZE(negf_control%atomlist_S_screening)
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IF (verbose_output) WRITE (log_unit, "(' Atoms belonging to a full scattering region:')")
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IF (verbose_output) WRITE (log_unit, "(16I5)") negf_control%atomlist_S_screening
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n = SIZE(negf_env%h_s(1)%local_data, 1)
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WRITE (sfmt, "('(',i0,'(E15.5))')") n
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WRITE (log_unit, "(' The number of atomic orbtals:',I14)") n
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! print the full scattering region Hamiltonians for check and debuging
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IF (debug_output) THEN
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DO k = 1, dft_control%nspins
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WRITE (log_unit, "(' The H_s Hamiltonian for spin',I2)") k
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DO i = 1, n
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WRITE (log_unit, sfmt) (negf_env%h_s(k)%local_data(i, j), j=1, n)
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END DO
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END DO
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WRITE (log_unit, "(' The S_s overlap matrix')")
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DO i = 1, n
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WRITE (log_unit, sfmt) (negf_env%s_s%local_data(i, j), j=1, n)
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END DO
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END IF
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! print the electrode Hamiltonians for check and debuging
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IF (debug_output) THEN
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WRITE (log_unit, "(/,' Scattering region - electrode contacts')")
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WRITE (log_unit, "( ' ---------------------------------------')")
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DO icontact = 1, SIZE(negf_control%contacts)
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WRITE (log_unit, "(/,' The contact',I5)") icontact
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WRITE (log_unit, "( ' ----------------')")
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DO k = 1, dft_control%nspins
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WRITE (log_unit, "(' The H_sc Hamiltonian for spin',I2)") k
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DO i = 1, n
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WRITE (log_unit, sfmt) &
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(negf_env%h_sc(k, icontact)%local_data(i, j), j=1, SIZE(negf_env%contacts(icontact)%h_00(1)%local_data, 1))
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END DO
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END DO
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WRITE (log_unit, "(' The S_sc overlap matrix')")
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DO i = 1, n
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WRITE (log_unit, sfmt) &
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(negf_env%s_sc(icontact)%local_data(i, j), j=1, SIZE(negf_env%contacts(icontact)%h_00(1)%local_data, 1))
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END DO
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END DO
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END IF
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WRITE (log_unit, *)
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END IF
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! compute contact Fermi level as well as requested properties
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! -----------------------------------------------------------
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ncontacts = SIZE(negf_control%contacts)
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DO icontact = 1, ncontacts
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NULLIFY (qs_env)
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@ -311,13 +356,21 @@ CONTAINS
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END IF
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END DO
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! NEGF procedure
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! --------------
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IF (ncontacts > 1) THEN
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CALL force_env_get(force_env, qs_env=qs_env)
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! shift potential
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! ---------------
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CALL shift_potential(negf_env, negf_control, sub_env, qs_env, base_contact=1, log_unit=log_unit)
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! self-consistent density
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! -----------------------
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CALL converge_density(negf_env, negf_control, sub_env, qs_env, negf_control%v_shift, base_contact=1, log_unit=log_unit)
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! current
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! -------
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CALL get_qs_env(qs_env, dft_control=dft_control)
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nspins = dft_control%nspins
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@ -347,6 +400,7 @@ CONTAINS
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END IF
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! density of states
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! -----------------
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print_section => section_vals_get_subs_vals(negf_section, "PRINT")
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should_output = BTEST(cp_print_key_should_output(logger%iter_info, print_section, "DOS"), cp_p_file)
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@ -369,6 +423,7 @@ CONTAINS
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END IF
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! transmission coefficient
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! ------------------------
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should_output = BTEST(cp_print_key_should_output(logger%iter_info, print_section, "TRANSMISSION"), cp_p_file)
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IF (should_output) THEN
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@ -446,6 +501,7 @@ CONTAINS
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TYPE(integration_status_type) :: stats
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TYPE(kpoint_type), POINTER :: kpoints
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TYPE(mp_para_env_type), POINTER :: para_env_global
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TYPE(qs_energy_type), POINTER :: energy
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TYPE(qs_rho_type), POINTER :: rho_struct
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TYPE(qs_subsys_type), POINTER :: subsys
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@ -544,20 +600,21 @@ CONTAINS
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nelectrons_qs_cell0 = nelectrons_qs_cell0 + trace
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END DO
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! Use orbital energies of HOMO and LUMO as reference points and then
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! refine the Fermi level by using a simple linear interpolation technique
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! Use the Fermi level given in the input file or the Fermi level of bulk electrodes as a reference point
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! and then refine the Fermi level by using a simple linear interpolation technique
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CALL get_qs_env(qs_env, energy=energy)
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IF (negf_control%homo_lumo_gap > 0.0_dp) THEN
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IF (negf_control%contacts(contact_id)%refine_fermi_level) THEN
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fermi_level_min = negf_control%contacts(contact_id)%fermi_level
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ELSE
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fermi_level_min = negf_env%contacts(contact_id)%homo_energy
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fermi_level_min = energy%efermi
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END IF
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fermi_level_max = fermi_level_min + negf_control%homo_lumo_gap
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ELSE
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IF (negf_control%contacts(contact_id)%refine_fermi_level) THEN
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fermi_level_max = negf_control%contacts(contact_id)%fermi_level
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ELSE
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fermi_level_max = negf_env%contacts(contact_id)%homo_energy
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fermi_level_max = energy%efermi
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END IF
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fermi_level_min = fermi_level_max + negf_control%homo_lumo_gap
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END IF
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