Documentation for module xas_control

Defines control structures, which contain the parameters and the settings for the calculations.

source: xas_control.F
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public Types:

xas_control_type
A type that holds controling information for a xas calculation

public Subroutines/Functions:

read from input the instructions for a xes/xas calculation
write on the instructions for a xes/xas calculation
create retain release the xas_control_type
...

public Types:

TYPE :: xas_control_type

A type that holds controling information for a xas calculation


INTEGER
:: ref_count ...
INTEGER
:: nexc_atoms ...
INTEGER
:: nexc_search ...
INTEGER
:: state_type ...
INTEGER
:: xas_method ...
INTEGER
:: dipole_form ...
INTEGER
:: added_mos ...
INTEGER
:: max_iter_added ...
INTEGER
:: ngauss ...
INTEGER
:: stride ...
INTEGER,
DIMENSION(:), POINTER :: exc_atoms ...
LOGICAL
:: cubes ...
LOGICAL
:: do_centers ...
LOGICAL
:: xas_restart ...
INTEGER,
DIMENSION(:), POINTER :: list_cubes ...
REAL(dp)
:: eps_added ...
REAL(dp)
:: xes_core_occupation ...
REAL(dp)
:: xes_homo_occupation ...
REAL(dp)
:: nel_tot ...
REAL(dp)
:: xas_core_occupation ...

SUBROUTINEread_xas_control(xas_control, xas_section)

read from input the instructions for a xes/xas calculation

Arguments:
:: xas_control control variables error
POINTER
:: xas_section ...

SUBROUTINEwrite_xas_control(xas_control, dft_section)

write on the instructions for a xes/xas calculation

Arguments:
:: xas_control control variables error
POINTER
:: dft_section ...

SUBROUTINExas_control_create(xas_control)

create retain release the xas_control_type

Arguments:
POINTER
:: xas_control ...

SUBROUTINExas_control_release(xas_control)

...

Arguments:
POINTER
:: xas_control ...