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537 files changed
+403
-619
lines changed- docs/advanced/input_files
- tests
- 01_PW
- 001_PW_UPF100_Al
- 002_PW_UPF100_RAPPE_Fe
- 003_PW_UPF100_USPP_Fe
- 004_PW_UPF201_Si
- 005_PW_UPF201_Ce_f
- 006_PW_UPF201_Eu
- 007_PW_UPF201_USPP_Fe
- 008_PW_UPF201_USPP_NaCl
- 009_PW_UPF201_USPP
- 010_PW_UPF201_UPF100
- 011_PW_DJ
- 011_PW_UPF100_Al
- 012_PW_ONCV_LDA
- 013_PW_ONCV_Libxc
- 014_PW_UPF201_BLPS
- 015_PW_GTH
- 015_PW_UPF201_Al
- 016_PW_BLPS
- 017_PW_LPS6
- 018_PW_LPS8
- 019_PW_Coulomb
- 021_PW_KPAR
- 022_PW_CG
- 022_PW_DOJO
- 027_PW_PINT_RKS
- 035_PW_OU_CF_CS
- 096_PW_kspace
- 097_PW_kspace3
- 098_PW_0TYPE
- 100_PW_LDOS
- 110_PW_ONCV_skip
- 04_LJ_DP
- 01_LJ_Anderson
- 02_LJ_Berendsen
- 03_LJ_FIRE
- 04_LJ_Langevin
- 05_LJ_MSST
- 06_LJ_NHC_NVT
- 07_LJ_NPT_aniso_none
- 08_LJ_NPT_aniso_xy
- 09_LJ_NPT_aniso_xz
- 10_LJ_NPT_aniso_yz
- 11_LJ_NPT_iso
- 12_LJ_NPT_tri
- 13_LJ_NVE
- 14_LJ_rescale_v
- OUT.autotest
- STRU
- 15_LJ_rescaling
- 16_LJ_RE_rule1
- 17_LJ_CR_multi_ele
- 18_LJ_single_rule2
- 19_LJ_RE_stop
- 20_LJ_dry_run
- 50_DP_Al
- 05_rtTDDFT
- 01_NO_KP_ocp_TDDFT
- 02_NO_CH_TDDFT
- 03_NO_CO_TDDFT
- 04_NO_CO_ocp_TDDFT
- 05_NO_cur_TDDFT
- 06_NO_dir_TDDFT
- 07_NO_EDM_TDDFT
- 08_NO_ETRS_TDDFT
- 09_NO_HEAV_TDDFT
- 10_NO_HHG_TDDFT
- 11_NO_O3_TDDFT
- 12_NO_re_TDDFT
- restart
- 13_NO_Taylor_TDDFT
- 14_NO_TRAP_TDDFT
- 15_NO_TRI_TDDFT
- 16_NO_vel_TDDFT
- 17_NO_vel_TDDFT
- 601_NO_KP_TDDFT
- 601_NO_TDDFT_vel_H2
- 06_SDFT
- 01_PW_SDFT_10S_M
- 02_PW_SDFT_10S_P
- 03_PW_SDFT_5D10S
- 04_PW_SDFT_ALL
- 05_PW_MD_SDFT_10S
- 06_PW_MD_SDFT_5D10S
- 07_PW_MD_SDFT_ALL
- 08_PW_BNDKPAR_SDFT_ALL
- 09_PW_BNDKPAR_SDFT_MALL
- 10_PW_BNDPAR_SDFT_10S
- 11_PW_BNDPAR_SDFT_5D10S
- 12_PW_BPCG_SDFT_5D11S
- 13_PW_KPAR_SDFT_ALL
- 14_PW_SDFT_10D10S_METHD2
- 15_PW_SDFT_10S_METHD2
- 16_PW_KG_100
- 17_PW_NLKG_100
- 18_PW_NSCF_KG_100
- 19_PW_SDOS_10D10S
- 20_PW_SDOS_MALL
- 21_PW_SKG_10D10S
- 22_PW_SKG_ALL
- 23_PW_SNLKG_10D10S
- 08_EXX
- 01_NO_GO_S1_HSE
- 02_NO_GO_S2_HSE
- 03_NO_KP_S4_HSE
- 04_NO_GO_S1_HSE_loop0
- 05_NO_GO_RE_HSE
- 06_NO_KP_MD_HSE
- 07_NO_KP_CR_HSE
- 08_NO_KP_HSE_symm
- 09_NO_KP_HSE_comp
- 10_NO_KP_HF
- 11_NO_KP_PBE0
- 508_NO_KP_HSE_symm
- 51_NO_GO_LR
- 52_NO_GO_LR_PBE
- 53_NO_GO_LR_HF
- 54_NO_GO_ULR_HF
- 556_NO_KP_OXC
- 55_NO_KP_LR
- 56_NO_KP_OXC
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