TABLE OF CONTENTS
ABINIT/indefo1 [ Functions ]
NAME
indefo1
FUNCTION
Initialisation phase : defaults values for a first batch of input variables (especially dimensions, needed to allocate other parts of dtsets, as well as other input variables whose existence is needed for other initialisations to proceed).
COPYRIGHT
Copyright (C) 2009-2018 ABINIT group (XG,MM,FF) 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
OUTPUT
dtset=<type datafiles_type>contains all input variables for one dataset, some of which are given a default value here.
PARENTS
invars1m
CHILDREN
SOURCE
31 #if defined HAVE_CONFIG_H 32 #include "config.h" 33 #endif 34 35 #include "abi_common.h" 36 37 38 subroutine indefo1(dtset) 39 40 use defs_basis 41 use m_profiling_abi 42 use m_errors 43 44 use defs_abitypes, only : dataset_type 45 46 !This section has been created automatically by the script Abilint (TD). 47 !Do not modify the following lines by hand. 48 #undef ABI_FUNC 49 #define ABI_FUNC 'indefo1' 50 !End of the abilint section 51 52 implicit none 53 54 !Arguments ------------------------------------ 55 !scalars 56 !arrays 57 type(dataset_type),intent(inout) :: dtset 58 59 !Local variables ------------------------------- 60 !scalars 61 62 !****************************************************************** 63 ! 64 !Set up default values. All variables to be output in outvars.f 65 !should have a default, even if a nonsensible one can be 66 !chosen to garantee print in that routine. 67 68 DBG_ENTER("COLL") 69 70 !Use alphabetic order 71 72 !A 73 dtset%acell_orig(:,:)=zero 74 dtset%algalch(:)=1 75 dtset%amu_orig(:,:)=-one 76 dtset%autoparal=0 77 !B 78 dtset%bandpp=1 79 dtset%berryopt=0 80 dtset%berrysav=0 81 dtset%bfield(:)=zero 82 !C 83 dtset%cd_customnimfrqs=0 84 dtset%chkprim=1 85 !D 86 dtset%densty(:,:)=zero 87 dtset%dfield(:)=zero !!HONG 88 dtset%dynimage(:)=1 89 !E 90 dtset%efield(:)=zero 91 dtset%efmas_calc_dirs=0 92 dtset%efmas_n_dirs=0 93 !F 94 !G 95 dtset%ga_n_rules=1 96 dtset%gw_customnfreqsp=0 97 dtset%gw_nqlwl=0 98 dtset%gwls_n_proj_freq=0 99 !I 100 dtset%iatfix(:,:)=0 101 dtset%icoulomb=0 102 dtset%imgmov=0 103 !J 104 dtset%jellslab=0 105 dtset%jfielddir(:)=0 106 !K 107 dtset%kptopt=0 108 !L 109 dtset%lexexch(:)=-1 110 dtset%ldaminushalf(:)=0 111 dtset%lpawu(:)=-1 112 !M 113 dtset%maxestep=0.005d0 114 dtset%mixalch_orig(:,:,:)=zero 115 dtset%mkmem=-1 116 dtset%mkqmem=-1 117 dtset%mk1mem=-1 118 !N 119 dtset%natpawu=0 120 dtset%natsph=0 121 dtset%natsph_extra=0 122 dtset%natvshift=0 123 dtset%nconeq=0 124 dtset%ndynimage=1 125 dtset%nkpt=-1 126 dtset%nkptgw=0 127 dtset%nkpthf=0 128 dtset%nnos=0 129 dtset%npband=1 130 dtset%npfft=1 131 dtset%nphf=1 132 dtset%npimage=1 133 dtset%npkpt=1 134 dtset%nppert=1 135 dtset%npspalch=0 136 dtset%npspinor=1 137 dtset%np_slk=1000000 138 dtset%nqptdm=0 139 dtset%nspden=1 140 dtset%nspinor=1 141 dtset%nsppol=1 142 dtset%nsym=0 ! Actually, this default value is not used : it is to be reimposed before each call to ingeo in invars1 143 dtset%ntimimage=1 144 dtset%ntypalch=0 145 dtset%ntyppure=-1 146 dtset%nucdipmom(:,:)=zero 147 dtset%nzchempot=0 148 !O 149 dtset%optdriver=0 150 !P 151 dtset%paral_rf=0 152 !dtset%paral_kgb ! Is even initialized earlier. 153 dtset%pawspnorb=0 ! will be changed to 1 as soon as usepaw==1 and nspinor==2 154 dtset%pimass(:)=-one 155 !Q 156 dtset%qptn=zero 157 !R 158 dtset%red_efield(:)=zero 159 dtset%red_dfield(:)=zero 160 dtset%red_efieldbar(:)=zero 161 dtset%rprim_orig(:,:,:)=zero 162 dtset%rprim_orig(1,1,:)=one 163 dtset%rprim_orig(2,2,:)=one 164 dtset%rprim_orig(3,3,:)=one 165 !S 166 dtset%slabzbeg=zero 167 dtset%slabzend=zero 168 dtset%so_psp(:)=1 169 dtset%spinat(:,:)=zero 170 dtset%symmorphi=1 171 !T 172 dtset%tfkinfunc=0 173 dtset%typat(:)=0 174 !U 175 dtset%usedmatpu=0 176 dtset%usedmft=0 177 dtset%useexexch=0 178 dtset%usepawu=0 179 dtset%usepotzero=0 180 dtset%use_slk=0 181 !V 182 dtset%vel_orig(:,:,:)=zero 183 dtset%vel_cell_orig(:,:,:)=zero 184 !W 185 dtset%wtq=0 186 if (dtset%usepaw==0) dtset%wfoptalg=0 187 if (dtset%usepaw/=0) dtset%wfoptalg=10 188 if (dtset%optdriver==RUNL_GSTATE.and.dtset%paral_kgb>0) dtset%wfoptalg=14 189 dtset%wvl_bigdft_comp=1 190 191 !X 192 dtset%xred_orig(:,:,:)=zero 193 !Y 194 !Z 195 dtset%zeemanfield(:)=zero 196 197 DBG_EXIT("COLL") 198 199 end subroutine indefo1