should be able to compute the optical conductivity More...
Functions | |
| INTEGER, public | optical_conductivity (matrix_s, occupied_orbs, occupied_evals, unoccupied_orbs, unoccupied_evals, volume, scr, error) |
Variables | |
| CHARACTER(len=*), parameter, private | moduleN = 'qs_conductivity' |
Detailed Description
should be able to compute the optical conductivity
Function Documentation
| INTEGER,public qs_conductivity::optical_conductivity | ( | TYPE(cp_dbcsr_p_type),dimension(:),pointer | matrix_s, |
| TYPE(cp_fm_type),pointer | occupied_orbs, | ||
| REAL(KIND=dp),dimension(:),pointer | occupied_evals, | ||
| TYPE(cp_fm_type),pointer | unoccupied_orbs, | ||
| REAL(KIND=dp),dimension(:),pointer | unoccupied_evals, | ||
| REAL(KIND=dp) | volume, | ||
| INTEGER | scr, | ||
| TYPE(cp_error_type),intent(inout) | error | ||
| ) |
Definition at line 42 of file qs_conductivity.f90.
References cp_dbcsr_operations::cp_dbcsr_sm_fm_multiply(), cp_fm_types::cp_fm_create(), cp_fm_basic_linalg::cp_fm_gemm(), cp_fm_struct::cp_fm_struct_create(), error, termination::stop_program(), and timings::timeset().
Referenced by qs_scf_post_gpw::qs_scf_post_optc().
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Variable Documentation
| CHARACTER(len=*),parameter,private qs_conductivity::moduleN = 'qs_conductivity' |
Definition at line 34 of file qs_conductivity.f90.
