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狼狼乾坤铁杆木虫 (职业作家)
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[交流]
【求助】出现hdr_check的提示是什么原因
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找了个解释，也不太明白，望各位指教 下面是解释： !{\src2tex{textfont=tt}} !!****f* ABINIT/hdr_check !! NAME !! hdr_check !! !! FUNCTION !! This subroutine compare the header structured variable (hdr) !! from input data (mostly dtset and psps) with the one (hdr0) of !! an input data file (e.g. wf, density, potential). !! Various values are checked for agreement or near agreement in the !! case of floating point numbers. The program will exit or produce !! warning messages when unexpected values are found. !! A record of the comparison of the headers is written to stdout. !! !! Decisions have been taken about whether a restart is allowed. !! In the self-consistent case, a restart will always be allowed, but !! one has to distinguish between a direct restart and a restart with !! translation of wavefunction (for which the functionalities of newsp will !! be needed). In the non-self-consistent case, the conditions below !! must be fulfilled to allow a restart. !! !! COPYRIGHT !! Copyright (C) 2002-2007 ABINIT group (DCA, XG, GMR, FB). !! This file is distributed under the terms of the !! GNU General Public License, see ~abinit/COPYING !! or http://www.gnu.org/copyleft/gpl.txt . !! For the initials of contributors, see ~abinit/doc/developers/contributors.txt . !! !! INPUTS !! fform=integer specification of data type (expected) !! fform0=integer specification of data type (from disk file) !! mode_paral : COLL or PERS, for all leave_new and wrtout calls !! hdr !! hdr0 !! !! OUTPUT !! restart=1 if direct restart, =2 if translation is needed, =0 if no !! restart is possible. !! restartpaw= deals with the additional informations in the PAW method !! =1 if direct restart, =0 if no restart from spherical data is possible. !! also 0 if no PAW !! !! NOTES !! In the current version of the user interface restarts are allowed from !! wavefunction files for self-consistent runs and from densities for !! non-self-consistent runs. The precise conditions under which we will !! allow a restart in this release are as follows. !! !! self-consistent case : direct restarts !! ====================================== !! !! A direct restart will be allowed provided the following quantities in !! old and new calculations are the same: !! !! (A) the primitive vectors (tprim) !! (B) the plane-wave cutoff (tecut) !! (C) nkpt, kpt(3,nkpt), wtk(nkpt) (tkpt) !! (D) istwfk(nkpt), the format of wavefunctions (twfk) !! (E) nspinor, the scalar or spinor wf characteristics (tspinor) !! For PAW calculations: !! (F) the use of PAW method (tpaw) !! (G) the number of lmn elements for the paw basis (tlmn) !! (H) the energy cutoff for the double (fine) grid (tdg) !! !! non-self-consistent restarts !! ============================ !! !! A restart will be allowed provided the following quantities in !! old and new calculation are the same !! !! (A) the primitive vectors (tprim) !! (B) the number of atoms of each type (tatty) !! (C) xred(3,natom) (txred) !! (D) pseudopotentials (not just pseudocharges) (tpseu) !! (E) the plane-wave cutoff (tecut) !! (F) ngfft(1:3) (tng) !! For PAW calculations: !! (G) the use of PAW method (tpaw) !! (H) the number of lmn elements for the paw basis (tlmn) !! (I) the energy cutoff for the double (fine) grid (tdg) !! !! TODO !! !! PARENTS !! inwffil,ioarr,mrgscr !! !! CHILDREN !! leave_new,mk_hdr_check_fmt,wrtout !! !! SOURCE |
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