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392 files changed
+114
-944
lines changed- tests/integrate
- 101_PW_15_LDA
- 101_PW_15_LibxcLDA
- 101_PW_15_f
- 101_PW_15_lowz
- 101_PW_15
- 101_PW_BLPS
- 101_PW_Coulomb
- 101_PW_GTH_CF_CS_Si
- 101_PW_LPS6
- 101_PW_LPS8
- 101_PW_UPF100_Al
- 101_PW_UPF100_RAPPE_Fe
- 101_PW_UPF100_USPP_Fe
- 101_PW_UPF201_Al
- 101_PW_UPF201_BLPS
- 101_PW_UPF201_Eu
- 101_PW_UPF201_UPF100
- 101_PW_UPF201_USPP_Fe
- 101_PW_UPF201_USPP_NCPP
- 101_PW_UPF201_USPP_NaCl
- 101_PW_UPF201
- 101_PW_VWR
- 102_PW_CG
- 102_PW_DA_davidson
- 102_PW_DS_davsubspace_sca
- 102_PW_DS_davsubspace
- 102_PW_PINT_RKS
- 102_PW_PINT_UKS
- 103_PW_15_CF_CS_S1_smallg
- 103_PW_15_CF_CS_S2_smallg
- 103_PW_CF_CS_S1_smallg
- 103_PW_CF_CS_S2_smallg
- 103_PW_OU_CS_CF
- 104_PW_NC
- 105_PW_FD_smearing
- 105_PW_FX_smearing
- 105_PW_GA_smearing
- 105_PW_M2_smearing
- 105_PW_MP_smearing
- 105_PW_MV_smearing
- 106_PW_BD_chargemixing
- 106_PW_KK_chargemixing
- 106_PW_PK_chargemixing
- 106_PW_PL_chargemixing
- 106_PW_PU_chargemixing
- 107_PW_CHG_mismatch
- 107_PW_OBOD_MemSaver
- 107_PW_OK
- 107_PW_outWfcPw_GPU
- 107_PW_outWfcPw
- 107_PW_outWfcR_GPU
- 107_PW_outWfcR
- 108_PW_RE_MB_NEW
- 108_PW_RE_MB
- 108_PW_RE_MG
- 108_PW_RE_NEW
- 108_PW_RE_PINT_RKS
- 108_PW_RE
- 109_PW_CR_fix_abc
- 109_PW_CR_fix_ab
- 109_PW_CR_fix_ac
- 109_PW_CR_fix_a
- 109_PW_CR_fix_bc
- 109_PW_CR_fix_b
- 109_PW_CR_fix_c
- 109_PW_CR_moveatoms
- 109_PW_CR
- 110_PW_SY_symmetry_LiRh
- 110_PW_SY_symmetry
- 110_PW_SY
- 111_PW_S2_elec_add
- 111_PW_S2_elec_minus
- 111_PW_elec_add
- 111_PW_elec_minus
- 112_PW_dipole
- 112_PW_efield
- 113_PW_gatefield
- 115_PW_sol_H2O
- 115_PW_sol_H2
- 116_PW_scan_Si2_nspin2
- 116_PW_scan_Si2
- 117_PW_out_pot_nscf
- 117_PW_out_pot
- 118_PW_CHG_BINARY
- 118_PW_WFC_BINARY
- 119_PW_out_elf
- 120_PW_KP_MD_MSST_level2
- 120_PW_KP_MD_MSST
- 120_PW_KP_MD_NPT
- 120_PW_KP_MD_NVT
- 121_PW_KPAR
- 121_PW_kspacing_3value
- 121_PW_kspacing
- 123_PW_zero_atom
- 128_PW_zero_ntype
- 140_PW_15_SO_average
- 140_PW_15_SO_wfcinit
- 140_PW_15_SO
- 150_PW_15_CR_VDW3
- 160_PW_DJ_PK_PU_SO
- 170_PW_MD_1O
- 170_PW_MD_2O
- 180_PW_SDFT_10S_M
- 180_PW_SDFT_10S_P
- 181_PW_SDFT_5D10S
- 182_PW_SDFT_ALL
- 183_PW_MD_SDFT_10S
- 183_PW_MD_SDFT_5D10S
- 183_PW_MD_SDFT_ALL
- 184_PW_BNDKPAR_SDFT_ALL
- 184_PW_BNDKPAR_SDFT_MALL
- 184_PW_BNDPAR_SDFT_10S
- 184_PW_BNDPAR_SDFT_5D10S
- 184_PW_BPCG_SDFT_5D11S
- 184_PW_KPAR_SDFT_ALL
- 185_PW_SDFT_10D10S_METHD2
- 185_PW_SDFT_10S_METHD2
- 186_PW_KG_100
- 186_PW_NLKG_100
- 186_PW_NSCF_KG_100
- 186_PW_SDOS_10D10S
- 186_PW_SDOS_MALL
- 186_PW_SKG_10D10S
- 186_PW_SKG_ALL
- 186_PW_SNLKG_10D10S
- 187_PW_MD_SDFT_ALL_GPU
- 187_PW_SDFT_ALL_GPU
- 187_PW_SDFT_MALL_BPCG_GPU
- 187_PW_SDFT_MALL_GPU
- 190_PW_PBE0
- 201_NO_15_f_pseudopots
- 201_NO_15_pseudopots_kpar
- 201_NO_15_pseudopots
- 201_NO_GTH_CF_CS_Si
- 201_NO_KP_15_CF_CS_Si
- 201_NO_KP_DJ_CF_CS_GaAs
- 201_NO_KP_DJ_Si
- 201_NO_OU_pseudopots
- 201_NO_upf201_pseudopots
- 202_NO_KP_HP_hpseps
- 203_NO_CF_CS_S1_smallg
- 203_NO_CF_CS_S2_smallg
- 203_NO_bspline
- 204_NO_KP_AFM
- 207_NO_KP_OH2
- 207_NO_KP_OHS_SPIN4
- 207_NO_KP_OH_nscf
- 207_NO_KP_OH
- 207_NO_KP_OTdH
- 207_NO_KP_OXC
- 207_NO_OK
- 208_NO_KP_RE_MB
- 211_NO_S2_elec_add
- 211_NO_S2_elec_minus
- 211_NO_S2_nupdown0
- 211_NO_elec_add
- 211_NO_elec_minus
- 212_NO_KP_get_wf
- 212_NO_wfc_out
- 213_NO_mulliken
- 214_NO_mulliken_nscf
- 215_NO_sol_H2
- 216_NO_scan_Si2
- 217_NO_out_pot_nscf
- 217_NO_out_pot
- 219_NO_out_elf
- 220_NO_KP_MD_MSST_level2
- 220_NO_KP_MD_MSST
- 220_NO_KP_MD_NVT
- 223_NO_zero_atom
- 240_NO_KP_15_SO_average
- 240_NO_KP_15_SO
- 250_NO_KP_CR_VDW2
- 250_NO_KP_CR_VDW3ABC
- 250_NO_KP_CR_VDW3BJ
- 250_NO_KP_CR_VDW3
- 260_NO_DJ_PK_PU_AFM_URAMPING
- 260_NO_DJ_PK_PU_FM
- 260_NO_DJ_PK_PU_S1
- 260_NO_DJ_PK_PU_SO
- 270_NO_MD_1O
- 270_NO_MD_2O
- 282_NO_RPA
- 283_NO_restart
- 284_NO_KP_symmetry
- 303_NO_GO_HP_15
- 304_NO_GO_AF_atommag
- 304_NO_GO_AF
- 304_NO_GO_ocp
- 307_NO_GO_OH
- 307_NO_GO_OXC
- 308_NO_GO_CS_CR
- 308_NO_GO_RE_MB
- 311_NO_GO_S2_elec_minus
- 311_NO_GO_elec_minus
- 312_NO_GO_get_wf
- 312_NO_GO_wfc_file
- 312_NO_GO_wfc_get_pchg
- 312_NO_GO_wfc_out
- 313_NO_GO_mulliken
- 314_NO_GO_dm_out
- 315_NO_sol_H2O
- 316_NO_scan_Si2
- 320_NO_GO_MD_MSST_level2
- 320_NO_GO_MD_MSST
- 320_NO_GO_MD_NVT
- 360_NO_15_GO_PU_AF
- 401_NP_KP_spd
- 401_NP_KP_sp
- 402_neighbor
- 504_NO_GO_S1_HSE_loop0
- 508_NO_KP_HSE_symm
- 509_NO_KP_HSE_comp
- 510_NO_KP_HF
- 511_NO_KP_PBE0
- 551_NO_GO_LR
- 552_NO_GO_LR_PBE
- 553_NO_GO_LR_HF
- 555_NO_KP_LR
- 601_NO_TDDFT_current
- 601_NO_TDDFT_vel_H2
- 601_NO_TDDFT_vel_Si
- 701_LJ_Anderson
- 701_LJ_Berendsen
- 701_LJ_FIRE
- 701_LJ_Langevin
- 701_LJ_MSST
- 701_LJ_NHC_NVT
- 701_LJ_NPT_aniso_none
- 701_LJ_NPT_aniso_xy
- 701_LJ_NPT_aniso_xz
- 701_LJ_NPT_aniso_yz
- 701_LJ_NPT_iso
- 701_LJ_NPT_tri
- 701_LJ_NVE
- 701_LJ_rescale_v
- 701_LJ_rescaling
- 702_DP_Al
- 703_LJ_RE_rule1
- 704_LJ_CR_multi_ele
- 705_LJ_single_rule2
- 706_LJ_RE_stop
- 707_LJ_dry_run
- 710_RDMFT_Si2
- 801_PW_LT_sc
- 802_PW_LT_fcc
- 803_PW_LT_bcc
- 804_PW_LT_hexagonal
- 805_PW_LT_trigonal
- 806_PW_LT_st
- 807_PW_LT_bct
- 808_PW_LT_so
- 809_PW_LT_baco
- 810_PW_LT_fco
- 811_PW_LT_bco
- 812_PW_LT_sm
- 813_PW_LT_bacm
- 814_PW_LT_triclinic
- 901_OF_OP_CG1
- 901_OF_OP_CG2
- 901_OF_OP_TN
- 902_OF_KE_CPN5
- 902_OF_KE_LKT
- 902_OF_KE_MPN
- 902_OF_KE_TF+
- 902_OF_KE_TF
- 902_OF_KE_WT
- 902_OF_KE_vW
- 903_OF_TF_weight
- 903_OF_WT_HOLD
- 903_OF_WT_RHO0
- 903_OF_WT_alphabeta
- 903_OF_WT_readKernel
- 903_OF_vW_weight
- 904_OF_CO_Energy
- 904_OF_CO_Potential
- 905_OF_FFT_fullpw_off
- 905_OF_FFT_fullpwdim_1
- 905_OF_FFT_fullpwdim_2
- 906_OF_LibxcPBE
- 907_OF_LPS
- 919_OF_out_elf
- 920_OF_MD_LDA
- 920_OF_MD_LibxcPBE
- 921_OF_CR_LDA
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-944
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