 |
Octopus
|
|
Octopus
|
Go to the source code of this file.
Functions/Subroutines | |
| program | propagation_spectrum |
| subroutine | read_files (fname, reffname) |
| subroutine | calculate_absorption (fname, namespace) |
| subroutine | calculate_dipole_power (fname_in, fname_out) |
| subroutine | calculate_rotatory_strength (fname_in, fname_out) |
| subroutine | calculate_ftchd (fname_in, fname_out) |
| program propagation_spectrum |
Definition at line 114 of file propagation_spectrum.F90.
| subroutine propagation_spectrum::read_files | ( | character(len=*), intent(in) | fname, |
| character(len=*), intent(in) | reffname | ||
| ) |
Two spectra can be calculated with these routines: photoabsorption spectrum or the dynamic struture factor. This is controlled by the input variable PropagationSpectrumType. In the photoabsorption case the calculation goes as follows: start the search for the file(s) that must be processed. In a future version of octopus, this could be controlled by a command-line option. The routine sets the eq_axes and calculate_tensor variables, as well as the in_file unit numbers.
The options are: (i) A file called "multipoles" is found. In this case, no other file is considered. (i.1) If this file signals three equivalent axes, the full tensor is calculated, and placed in "cross_section_tensor". (i.2) If this file signals fewer than three equivalent axes, the full tensor cannot be calculated, and instead a "cross_section_vector" will be generated. (ii) A file called "multipoles.1" is found. In this case, the program will always try to generate the full tensor (calculate_tensor = .true.). The file "cross_section_tensor" should be generated at the end. Other files are searched for, depending on the equivalent axes that are written in the "multipoles.1" file. (ii.1) Three equivalent axes. No other file is searched for. (ii.2) Two equivalent axes. File "multipoles.2" is searched for; the program ends if it is not found. (ii.3) No equivalent axes. Files "multipoles.2" and "multipoles.3" are searched for; the program ends if they are not found. In the case of dynamic structure factor calculation the program looks for ftchds.cos and ftchds.sin. In the future versions it should also look for the files ftchds.lXX_mYY, which would be used to obtain the directionally
Definition at line 213 of file propagation_spectrum.F90.
| subroutine propagation_spectrum::calculate_absorption | ( | character(len=*), intent(in) | fname, |
| type(namespace_t), intent(in) | namespace | ||
| ) |
Definition at line 332 of file propagation_spectrum.F90.
| subroutine propagation_spectrum::calculate_dipole_power | ( | character(len=*), intent(in) | fname_in, |
| character(len=*), intent(in) | fname_out | ||
| ) |
Definition at line 389 of file propagation_spectrum.F90.
| subroutine propagation_spectrum::calculate_rotatory_strength | ( | character(len=*), intent(in) | fname_in, |
| character(len=*), intent(in) | fname_out | ||
| ) |
Definition at line 413 of file propagation_spectrum.F90.
| subroutine propagation_spectrum::calculate_ftchd | ( | character(len=*), intent(in) | fname_in, |
| character(len=*), intent(in) | fname_out | ||
| ) |
Definition at line 438 of file propagation_spectrum.F90.
1.9.4