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(git:591cf04)
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(git:591cf04)
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an eigen-space solver for the generalised symmetric eigenvalue problem for sparse matrices, needing only multiplications More...
Functions/Subroutines | |
| subroutine, public | ot_eigensolver (matrix_h, matrix_s, matrix_orthogonal_space_fm, matrix_c_fm, preconditioner, eps_gradient, iter_max, size_ortho_space, silent, ot_settings) |
| ... | |
| subroutine, public | ot_eigensolver_complex (matrix_h, matrix_h_im, matrix_s, matrix_s_im, matrix_c_fm, matrix_c_fm_im, preconditioner, eps_gradient, iter_max, eigenvalues, silent, ot_settings, matrix_t, matrix_t_im, mo_set) |
| solve a fixed complex Hermitian generalized eigenproblem by OT | |
an eigen-space solver for the generalised symmetric eigenvalue problem for sparse matrices, needing only multiplications
| subroutine, public qs_ot_eigensolver::ot_eigensolver | ( | type(dbcsr_type), pointer | matrix_h, |
| type(dbcsr_type), pointer | matrix_s, | ||
| type(cp_fm_type), intent(in), optional | matrix_orthogonal_space_fm, | ||
| type(cp_fm_type), intent(inout) | matrix_c_fm, | ||
| type(preconditioner_type), optional, pointer | preconditioner, | ||
| real(kind=dp) | eps_gradient, | ||
| integer, intent(in) | iter_max, | ||
| integer, intent(in), optional | size_ortho_space, | ||
| logical, intent(in), optional | silent, | ||
| type(qs_ot_settings_type), intent(in), optional | ot_settings ) |
...
| matrix_h | ... |
| matrix_s | ... |
| matrix_orthogonal_space_fm | ... |
| matrix_c_fm | ... |
| preconditioner | ... |
| eps_gradient | ... |
| iter_max | ... |
| size_ortho_space | ... |
| silent | ... |
| ot_settings | ... |
Definition at line 108 of file qs_ot_eigensolver.F.
| subroutine, public qs_ot_eigensolver::ot_eigensolver_complex | ( | type(dbcsr_type), pointer | matrix_h, |
| type(dbcsr_type), pointer | matrix_h_im, | ||
| type(dbcsr_type), pointer | matrix_s, | ||
| type(dbcsr_type), pointer | matrix_s_im, | ||
| type(cp_fm_type), intent(inout) | matrix_c_fm, | ||
| type(cp_fm_type), intent(inout) | matrix_c_fm_im, | ||
| type(preconditioner_type), optional, pointer | preconditioner, | ||
| real(kind=dp), intent(in) | eps_gradient, | ||
| integer, intent(in) | iter_max, | ||
| real(kind=dp), dimension(:), intent(out), optional | eigenvalues, | ||
| logical, intent(in), optional | silent, | ||
| type(qs_ot_settings_type), intent(in), optional | ot_settings, | ||
| type(dbcsr_type), optional, pointer | matrix_t, | ||
| type(dbcsr_type), optional, pointer | matrix_t_im, | ||
| type(mo_set_type), intent(in), optional | mo_set ) |
solve a fixed complex Hermitian generalized eigenproblem by OT
| matrix_h | real part of H(k) |
| matrix_h_im | imaginary part of H(k) |
| matrix_s | real part of S(k) |
| matrix_s_im | imaginary part of S(k) |
| matrix_c_fm | real part of the orbital coefficients |
| matrix_c_fm_im | imaginary part of the orbital coefficients |
| preconditioner | optional complex k-point preconditioner |
| eps_gradient | requested OT gradient accuracy |
| iter_max | maximum number of OT iterations |
| eigenvalues | ... |
| silent | suppress successful convergence output |
| ot_settings | OT algorithm and minimizer settings |
| matrix_t | ... |
| matrix_t_im | ... |
| mo_set | ... |
Definition at line 400 of file qs_ot_eigensolver.F.
1.15.0