atom_upf Module Reference

Routines that process Quantum Espresso UPF files. More...

Functions/Subroutines
subroutine, public	atom_read_upf (pot, upf_filename, read_header, read_augmentation)
	...
pure subroutine, public	atom_release_upf (upfpot)
	...

Detailed Description

Routines that process Quantum Espresso UPF files.

History

• 07.2018 CP2K-SIRIUS interface [Juerg Hutter]
• 02.2016 created [Juerg Hutter]

Function/Subroutine Documentation

atom_read_upf()

subroutine, public atom_upf::atom_read_upf	(	type(atom_upfpot_type)	pot,
		character(len=*), intent(in)	upf_filename,
		logical, intent(in), optional	read_header,
		logical, intent(in), optional	read_augmentation )

...

Parameters

pot	...
upf_filename	...
read_header	...
read_augmentation	Import scalar USPP augmentation and optional full partial waves explicitly. This reader option does not enable USPP in a calculation method.

Definition at line 51 of file atom_upf.F.

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atom_release_upf()

pure subroutine, public atom_upf::atom_release_upf

(

type(atom_upfpot_type), intent(inout)

upfpot

)

...

Parameters

upfpot

...

Definition at line 1190 of file atom_upf.F.

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