Coverage for gpaw/test/pseudopotential/H

1# flake8: noqa

2# This file contains data for the test sg15_hydrogen.py.

3pp_text = """<UPF version="2.0.1">

4 <PP_INFO>

6 This pseudopotential file has been produced using the code

7 ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential)

8 scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann

9 The code is available through a link at URL www.mat-simresearch.com.

10 Documentation with the package provides a full discription of the

11 input data below.

14 While it is not required under the terms of the GNU GPL, it is

15 suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013)

16 in any publication using these pseudopotentials.

21 This work is licensed under the Creative Commons Attribution-ShareAlike

22 4.0 International License. To view a copy of this license, visit

23 https://creativecommons.org/licenses/by-sa/4.0/ or send a letter to

24 Creative Commons, PO Box 1866, Mountain View, CA 94042, USA.

26 This pseudopotential is part of the Schlipf-Gygi norm-conserving

27 pseudopotential library. Its construction parameters were tuned to

28 reproduce materials of a training set with very high accuracy and

29 should be suitable as a general purpose pseudopotential to treat a

30 variety of different compounds. For details of the construction and

31 testing of the pseudopotential please refer to:

33 [insert reference to paper here]

35 We kindly ask that you include this reference in all publications

36 associated to this pseudopotential.

39 <PP_INPUTFILE>

40# ATOM AND REFERENCE CONFIGURATION

41# atsym z nc nv iexc psfile

42 H 1.00 0 1 4 upf

43#

44# n l f energy (Ha)

45 1 0 1.00

46#

47# PSEUDOPOTENTIAL AND OPTIMIZATION

48# lmax

49 0

50#

51# l, rc, ep, ncon, nbas, qcut

52 0 1.13748 -0.23860 5 8 9.72141

53#

54# LOCAL POTENTIAL

55# lloc, lpopt, rc(5), dvloc0

56 4 5 0.49352 0.00000

57#

58# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs

59# l, nproj, debl

60 0 2 1.27464

61#

62# MODEL CORE CHARGE

63# icmod, fcfact

64 0 0.00000

65#

66# LOG DERIVATIVE ANALYSIS

67# epsh1, epsh2, depsh

68 -5.00 3.00 0.02

69#

70# OUTPUT GRID

71# rlmax, drl

72 6.00 0.01

73#

74# TEST CONFIGURATIONS

75# ncnf

76 0

77# nvcnf

78# n l f

79 </PP_INPUTFILE>

80 </PP_INFO>

81

82

83

84 <PP_HEADER

85 generated="Generated using ONCVPSP code by D. R. Hamann"

86 author="Martin Schlipf and Francois Gygi"

87 date="150105"

88 comment=""

89 element="H "

90 pseudo_type="NC"

91 relativistic="scalar"

92 is_ultrasoft="F"

93 is_paw="F"

94 is_coulomb="F"

95 has_so="F"

96 has_wfc="F"

97 has_gipaw="F"

98 core_correction="F"

99 functional="PBE"

100 z_valence=" 1.00"

101 total_psenergy=" -4.58772875004E-01"

102 rho_cutoff=" 6.01000000000E+00"

103 l_max="0"

104 l_local="-1"

105 mesh_size=" 602"

106 number_of_wfc="0"

107 number_of_proj="2"/>

108 <PP_MESH>

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893 3.5075421006E-03 3.4619523711E-03 3.4169441116E-03 3.3725104825E-03

894 3.3286444647E-03 3.2853388583E-03 3.2425862821E-03 3.2003648485E-03

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896 2.9972227375E-03 2.9581421546E-03 2.9195492532E-03 2.8814496160E-03

897 2.8438387299E-03 2.8067108257E-03

898 </PP_RHOATOM>

899</UPF>"""

Coverage for gpaw/test/pseudopotential/H_sg15.py: 100%

1 statements