Documentation for module input_cp2k_dft

function that build the dft section of the input

source: input_cp2k_dft.F
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public Subroutines/Functions:

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Create the BSSE section for counterpoise correction
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creates the dft section
creates the interpolation section
parameters fo the localization of wavefunctions
creates the multigrid
creates the input section for the qs part
creates the structure of the section with the DFT SCF parameters

SUBROUTINEcreate_becke_constraint_section(section, section_name)

...

Arguments:
POINTER
:: section ...
CHARACTER(*),
INTENT(in)
:: section_name ...

SUBROUTINEcreate_bsse_section(section)

Create the BSSE section for counterpoise correction

Arguments:
POINTER
:: section the section to create

SUBROUTINEcreate_ddapc_restraint_section(section, section_name)

...

Arguments:
POINTER
:: section ...
CHARACTER(*),
INTENT(in)
:: section_name ...

SUBROUTINEcreate_dft_section(section)

creates the dft section

Arguments:
POINTER
:: section the section to be created

SUBROUTINEcreate_interp_section(section)

creates the interpolation section

Arguments:
POINTER
:: section ...

SUBROUTINEcreate_localize_section(section)

parameters fo the localization of wavefunctions

Arguments:
POINTER
:: section ...

SUBROUTINEcreate_mgrid_section(section, create_subsections)

creates the multigrid

Arguments:
POINTER
:: section input section to create
LOGICAL,
INTENT(in)
:: create_subsections indicates whether or not subsections INTERPOLATOR and RS_GRID should be created

SUBROUTINEcreate_qs_section(section)

creates the input section for the qs part

Arguments:
POINTER
:: section the section to create

SUBROUTINEcreate_scf_section(section)

creates the structure of the section with the DFT SCF parameters

Arguments:
POINTER
:: section will contain the SCF section