MPI-SCATCI
2.0
An MPI version of SCATCI
|
Options module. More...
Data Types | |
type | options |
Calculation setup for a single Hamiltonian diagonalization. More... | |
type | optionsset |
MPI-SCATCI input. More... | |
type | phase |
? More... | |
Functions/Subroutines | |
subroutine | read_all_namelists (this) |
Read all relevant namelists from the input. More... | |
integer function | read_all_input (this, io) |
Read all &INPUT namelists from file unit. More... | |
integer function | read_all_cinorn (this, io) |
Read all &CINORN namelists from file unit. More... | |
subroutine | read_outer_interface (this, io) |
Read contents of the OUTER interface namelist. More... | |
subroutine | read_input (this) |
Read and check input files. More... | |
subroutine | check_sanity_congen_header (this) |
subroutine | check_sanity_complete (this) |
Print a subset of options read from the input. More... | |
subroutine | read_congen (this) |
Reads all input information. More... | |
subroutine | arrange_phase (this, temp_phase) |
subroutine | setup_write_order (this) |
Set up write order flags. More... | |
subroutine | compute_variables (this) |
Computes additional variables required by scatci. More... | |
subroutine | compute_expansions (this) |
logical function | do_ci_contraction (this) |
subroutine | allocate_integer_array (array, num_elms) |
subroutine, public | ham_pars_io_wrapper (option, write_ham_pars, nelms) |
Read/write information about Hamiltonian. More... | |
Options module.
This module reads input namelists and can be used to pass program run information to other modules. MPI-SCATCI is mostly compatible with SCATCI, except for omission of the following keywords:
These keywords are ignored in the input. Additionally, MPI-SCATCI understands the following extra keywords:
nciset
to avoid error in positioning on output! subroutine options_module::allocate_integer_array | ( | integer, dimension(:), allocatable | array, |
integer | num_elms | ||
) |
subroutine options_module::arrange_phase | ( | class(options), intent(inout) | this, |
integer, dimension(:), intent(in) | temp_phase | ||
) |
Definition at line 837 of file Options_module.f90.
subroutine options_module::check_sanity_complete | ( | class(options), intent(inout) | this | ) |
Print a subset of options read from the input.
Contrary to its name does not actually check anything.
Definition at line 674 of file Options_module.f90.
subroutine options_module::check_sanity_congen_header | ( | class(options), intent(inout) | this | ) |
Definition at line 649 of file Options_module.f90.
subroutine options_module::compute_expansions | ( | class(options), intent(inout) | this | ) |
Definition at line 975 of file Options_module.f90.
subroutine options_module::compute_variables | ( | class(options), intent(inout) | this | ) |
Computes additional variables required by scatci.
Definition at line 912 of file Options_module.f90.
logical function options_module::do_ci_contraction | ( | class(options), intent(inout) | this | ) |
Definition at line 1025 of file Options_module.f90.
subroutine, public options_module::ham_pars_io_wrapper | ( | class(options), intent(inout) | option, |
logical, intent(in) | write_ham_pars, | ||
integer, intent(inout) | nelms | ||
) |
Read/write information about Hamiltonian.
Wrapper around SCATCI's ham_pars_io subroutine.
Reads or writes the file 'ham_data' containing the parameters needed on the call to dgmain. If write_ham_pars
is true, then the file is written interpretting the arguments as input. If write_ham_pars
is false, then the file is read in interpretting the argumens as output.
MPI-SCATCI uses only the writing mode, and only when the diagonalization is not undertaken.
Definition at line 1062 of file Options_module.f90.
integer function options_module::read_all_cinorn | ( | class(optionsset), intent(inout) | this, |
integer, intent(in) | io | ||
) |
Read all &CINORN namelists from file unit.
Reads all &CINORN namelists in the order present in the source file and stores the data in the internal array (reallocated whenever necessary).
[in,out] | this | OptionSet object to update. |
[in] | io | File unit to process. |
Definition at line 462 of file Options_module.f90.
integer function options_module::read_all_input | ( | class(optionsset), intent(inout) | this, |
integer, intent(in) | io | ||
) |
Read all &INPUT namelists from file unit.
Reads all &INPUT namelists in the order present in the source file and stores the data in the internal array (reallocated whenever necessary).
[in,out] | this | OptionSet object to update. |
[in] | io | File unit to process. |
Definition at line 302 of file Options_module.f90.
subroutine options_module::read_all_namelists | ( | class(optionsset), intent(inout) | this | ) |
Read all relevant namelists from the input.
Finds out whether the program received the input file path via the command line; if not, it will be read from the standard input. Then reads all &INPUT namelists, followed by all &CINORN namelists. The data read from the namelists are used to initialize objects of type Options.
Definition at line 233 of file Options_module.f90.
subroutine options_module::read_congen | ( | class(options), intent(inout) | this | ) |
Reads all input information.
Reads saved setup from the congen output binary file.
Definition at line 754 of file Options_module.f90.
subroutine options_module::read_input | ( | class(options), intent(inout) | this | ) |
subroutine options_module::read_outer_interface | ( | class(optionsset), intent(inout) | this, |
integer, intent(in) | io | ||
) |
Read contents of the OUTER interface namelist.
Reads setup of the OUTER interface.
[in,out] | this | OptionSet object to update. |
[in] | io | File unit to process. |
Definition at line 566 of file Options_module.f90.
subroutine options_module::setup_write_order | ( | class(optionsset), intent(inout) | this | ) |
Set up write order flags.
To prevent mutual overwriting of the common output file, the MPI group masters, who write the eigenvectors to disk, need to communicate, so that the next set written by the next process commences only once the previous write is finished.
Definition at line 869 of file Options_module.f90.