mirror of https://github.com/abinit/abinit.git
73 lines
2.5 KiB
Plaintext
73 lines
2.5 KiB
Plaintext
# Hydrogen diatomic molecule
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# Multidataset testing : write_files testing with different flags for the different options
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# This is to determine the behaviour of write_files
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ndtset 23
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write_files1 "default"
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write_files2 "ddb" # Print only ddb
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write_files3 "den_1" # Print only den with opt 1. other options to be tested with PAW
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write_files4 "dos_1" # Print only dos with opt 1
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write_files5 "dos_2" # Print only dos with opt 2
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write_files6 "dos_3" # Print only dos with opt 3
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write_files7 "dos_4" # Print only dos with opt 4
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write_files8 "dos_3, dosm_1" # Print only dosm with opt 1, dos_3 required
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write_files9 "ebands_1" # Print only ebands with opt 1
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write_files10 "ebands_2" # Print only ebands with opt 2
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write_files11 "eig" # Print only eig
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write_files12 "elf" # Print only elf
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write_files13 "gden" # Print only gden
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write_files14 "geo" # Print only geo
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write_files15 "gsr" # Print only gsr
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write_files16 "pot" # Print only pot
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write_files17 "vha, vclmb_1" # Print Vcoulomb with opt 1, vha required
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write_files18 "vha, vclmb_2" # Print Vcoulomb with opt 2, vha required
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write_files19 "vha" # Print only Vha
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write_files20 "vhxc" # Print only Vhxc
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write_files21 "vxc" # Print only Vxc
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write_files22 "eig, wf_1" # Print two random files from options
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write_files23 "" # Print nothing
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# Atomic Structure
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#-----------------
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acell 7 5 5
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natom 2
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ntypat 1
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typat 2*1
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xcart -0.385 0 0
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0.385 0 0 Angstrom
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znucl 1.0
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# Other Variables
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#----------------
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ecut 2 #
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ngkpt 4 1 1 #Used to make it compatible with fsurf
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nshiftk 1 #Used to make it compatible with fsurf
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shiftk 0 0 0 #Used to make it compatible with fsurf
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nband 1
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nline 3
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nstep 7
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occ 2
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occopt 3 #Used to make it compatible with dos_2:5
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tolvrs 1.0d-6
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/1h.pspnc"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% [files]
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#%% files_to_test =
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#%% t150.abo, tolnlines = 1, tolabs = 1.010e-08, tolrel = 2.000e-04
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% keywords = NC
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#%% authors = B. Guster
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#%% description =
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#%% Test different printing option with supravariable write_files.
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#%% Except for DTSET 1, each option should print only one file.
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#%% TODO: Modify this test file when other prt options are added to ABINIT.
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#%%<END TEST_INFO>
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