TABLE OF CONTENTS
- ABINIT/m_anaddb_dataset
- m_anaddb_dataset/anaddb_chkvars
- m_anaddb_dataset/anaddb_dataset_type
- m_anaddb_dataset/anaddb_dtset_free
- m_anaddb_dataset/anaddb_init
- m_anaddb_dataset/invars9
- m_anaddb_dataset/outvars_anaddb
ABINIT/m_anaddb_dataset [ Modules ]
NAME
m_anaddb_dataset
FUNCTION
COPYRIGHT
Copyright (C) 2014-2021 ABINIT group (XG,JCC,CL,MVeithen,XW,MJV) This file is distributed under the terms of the GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt .
PARENTS
CHILDREN
SOURCE
19 #if defined HAVE_CONFIG_H 20 #include "config.h" 21 #endif 22 23 #include "abi_common.h" 24 25 module m_anaddb_dataset 26 27 use defs_basis 28 use m_abicore 29 use m_errors 30 31 use m_fstrings, only : next_token, rmquotes, sjoin, inupper 32 use m_symtk, only : mati3det 33 use m_parser, only : intagm, chkvars_in_string, instrng 34 use m_ddb, only : DDB_QTOL 35 36 implicit none 37 38 private 39 40 public :: anaddb_dataset_type 41 public :: anaddb_dtset_free 42 public :: anaddb_init 43 public :: outvars_anaddb 44 public :: invars9
m_anaddb_dataset/anaddb_chkvars [ Functions ]
[ Top ] [ m_anaddb_dataset ] [ Functions ]
NAME
anaddb_chkvars
FUNCTION
Examines the input string, to check whether all names are allowed.
INPUTS
string*(*)=string of character the string (with upper case) from the input file, to which the XYZ data is (possibly) appended
OUTPUT
PARENTS
m_anaddb_dataset
CHILDREN
chkvars_in_string,inupper
SOURCE
2201 subroutine anaddb_chkvars(string) 2202 2203 !Arguments ------------------------------------ 2204 !scalars 2205 character(len=*),intent(in) :: string 2206 2207 !Local variables------------------------------- 2208 !scalars 2209 integer,parameter :: protocol0=0 2210 character(len=100) :: list_logicals,list_strings,list_vars_img 2211 character(len=10000) :: list_vars 2212 2213 !************************************************************************ 2214 2215 !Here, list all admitted variable names (max 10 per line, to fix the ideas) 2216 !Note: Do not use "double quotation mark" for the string since it triggers a bug in docchk.py (abirules script) 2217 !<ANADDB_VARS> 2218 !A 2219 list_vars= ' alphon asr a2fsmear atifc' 2220 !B 2221 list_vars=trim(list_vars)//' brav band_gap' 2222 !C 2223 list_vars=trim(list_vars)//' chneut' 2224 !D 2225 list_vars=trim(list_vars)//' dieflag dipdip dipquad dossum dosdeltae dossmear dostol dos_maxmode' 2226 !E 2227 list_vars=trim(list_vars)//' ep_scalprod eivec elaflag elphflag enunit' 2228 list_vars=trim(list_vars)//' ep_b_min ep_b_max ep_int_gkk ep_keepbands ep_nqpt ep_nspline ep_prt_yambo' 2229 list_vars=trim(list_vars)//' elphsmear elph_fermie ep_extrael ep_qptlist' 2230 !F 2231 list_vars=trim(list_vars)//' flexoflag freeze_displ frmax frmin' 2232 !G 2233 list_vars=trim(list_vars)//' gkk2write gkk_rptwrite gkqwrite gruns_nddbs' 2234 !H 2235 !I 2236 list_vars=trim(list_vars)//' ifcana ifcflag ifcout ifltransport instrflag istrfix iatfix iatprj_bs' 2237 !J 2238 !K 2239 list_vars=trim(list_vars)//' kptrlatt kptrlatt_fine' 2240 !L 2241 !M 2242 list_vars=trim(list_vars)//' mustar' 2243 !N 2244 list_vars=trim(list_vars)//' natfix natifc natom natprj_bs nchan ndivsm nfreq ngrids nlflag nph1l nph2l' 2245 list_vars=trim(list_vars)//' nqpath nqshft nsphere nstrfix ntemper nwchan ngqpt ng2qpt' 2246 !O 2247 list_vars=trim(list_vars)//' outboltztrap' 2248 !P 2249 list_vars=trim(list_vars)//' piezoflag polflag prtddb prtdos prt_ifc prtmbm prtfsurf' 2250 list_vars=trim(list_vars)//' prtnest prtphbands prtsrlr prtvol prtbltztrp' 2251 !Q 2252 list_vars=trim(list_vars)//' qrefine qgrid_type q1shft q2shft qnrml1 qnrml2 qpath qph1l qph2l quadquad' 2253 !R 2254 list_vars=trim(list_vars)//' ramansr relaxat relaxstr rfmeth rifcsph' 2255 !S 2256 list_vars=trim(list_vars)//' selectz symdynmat symgkq' 2257 !T 2258 list_vars=trim(list_vars)//' targetpol telphint thmflag temperinc tempermin thermal_supercell thmtol' 2259 !U 2260 list_vars=trim(list_vars)//' use_k_fine' 2261 !V 2262 list_vars=trim(list_vars)//' vs_qrad_tolkms' 2263 !W 2264 !X 2265 !Y 2266 !Z 2267 2268 ! 2269 list_vars_img=' ' 2270 2271 !Logical input variables 2272 list_logicals=' ' 2273 2274 !String input variables 2275 list_strings=' gruns_ddbs ddb_filepath output_file outdata_prefix gkk_filepath eph_prefix ddk_filepath' ! md_output 2276 !</ANADDB_VARS> 2277 2278 !Extra token, also admitted: 2279 !<ANADDB_UNITS> 2280 list_vars=trim(list_vars)//' au Angstr Angstrom Angstroms Bohr Bohrs eV Ha' 2281 list_vars=trim(list_vars)//' Hartree Hartrees K nm Ry Rydberg Rydbergs T Tesla' 2282 !</ANADDB_UNITS> 2283 2284 !<ANADDB_OPERATORS> 2285 list_vars=trim(list_vars)//' sqrt ' 2286 !</ANADDB_OPERATORS> 2287 2288 !Transform to upper case 2289 call inupper(list_vars) 2290 call inupper(list_vars_img) 2291 call inupper(list_logicals) 2292 call inupper(list_strings) 2293 2294 call chkvars_in_string(protocol0, list_vars, list_vars_img, list_logicals, list_strings, string) 2295 2296 end subroutine anaddb_chkvars
m_anaddb_dataset/anaddb_dataset_type [ Types ]
[ Top ] [ m_anaddb_dataset ] [ Types ]
NAME
anaddb_dataset_type
FUNCTION
The anaddb_dataset_type structured datatype gather all the input variables for the anaddb code.
SOURCE
59 type anaddb_dataset_type 60 61 ! Variables should be declared on separated lines in order to reduce the occurence of git conflicts. 62 ! Since all these input variables are described in the anaddb_help.html 63 ! file, they are not described in length here ... 64 ! Integer 65 integer :: alphon 66 integer :: asr 67 integer :: brav 68 integer :: chneut 69 integer :: dieflag 70 integer :: dipdip 71 integer :: dipquad 72 integer :: dossum 73 integer :: dos_maxmode 74 integer :: ep_scalprod 75 integer :: eivec 76 integer :: elaflag 77 integer :: elphflag 78 integer :: enunit 79 integer :: flexoflag 80 integer :: gkk2write 81 integer :: gkk_rptwrite 82 integer :: gkqwrite 83 integer :: gruns_nddbs 84 integer :: ifcana 85 integer :: ifcflag 86 integer :: ifcout 87 integer :: ifltransport 88 integer :: instrflag 89 integer :: natfix 90 integer :: natifc 91 integer :: natom 92 integer :: natprj_bs 93 integer :: nchan 94 integer :: ndivsm=20 95 integer :: nfreq 96 integer :: ngrids 97 integer :: nlflag 98 integer :: nph1l 99 integer :: nph2l 100 integer :: nqpath 101 integer :: nqshft 102 integer :: nsphere 103 integer :: nstrfix 104 integer :: ntemper 105 integer :: nwchan 106 integer :: outboltztrap 107 integer :: piezoflag 108 integer :: polflag 109 integer :: prtdos 110 integer :: prt_ifc 111 integer :: prtddb 112 integer :: prtmbm 113 integer :: prtfsurf 114 integer :: prtnest 115 integer :: prtphbands 116 integer :: prtsrlr ! print the short-range/long-range decomposition of phonon freq. 117 integer :: prtvol = 0 118 integer :: ramansr 119 integer :: relaxat 120 integer :: relaxstr 121 integer :: rfmeth 122 integer :: selectz 123 integer :: symdynmat 124 integer :: telphint 125 integer :: thmflag 126 integer :: qgrid_type 127 integer :: quadquad 128 integer :: ep_b_min 129 integer :: ep_b_max 130 integer :: ep_int_gkk 131 integer :: ep_keepbands 132 integer :: ep_nqpt 133 integer :: ep_nspline 134 integer :: ep_prt_yambo 135 integer :: symgkq 136 integer :: use_k_fine 137 integer :: prtbltztrp 138 139 integer :: ngqpt(9) ! ngqpt(9) instead of ngqpt(3) is needed in wght9.f 140 integer :: istrfix(6) 141 integer :: ng2qpt(3) 142 integer :: qrefine(3) 143 integer :: kptrlatt(3,3) 144 integer :: kptrlatt_fine(3,3) 145 integer :: thermal_supercell(3,3) 146 147 ! Real(dp) 148 real(dp) :: a2fsmear 149 real(dp) :: band_gap 150 real(dp) :: dosdeltae 151 real(dp) :: dossmear 152 real(dp) :: dostol 153 real(dp) :: elphsmear 154 real(dp) :: elph_fermie 155 real(dp) :: ep_extrael 156 real(dp) :: freeze_displ 157 real(dp) :: frmax 158 real(dp) :: frmin 159 real(dp) :: temperinc 160 real(dp) :: tempermin 161 real(dp) :: thmtol 162 real(dp) :: mustar 163 real(dp) :: rifcsph 164 165 real(dp) :: q1shft(3,4) 166 real(dp) :: q2shft(3) 167 real(dp) :: targetpol(3) 168 real(dp) :: vs_qrad_tolkms(2) = 0 169 170 ! Integer arrays 171 integer, allocatable :: atifc(:) 172 ! atifc(natom) WARNING : there is a transformation of this input variable, in chkin9 173 ! This should be changed ... 174 175 integer, allocatable :: iatfix(:) 176 ! iatfix(natom) 177 178 integer, allocatable :: iatprj_bs(:) 179 180 ! Real arrays 181 real(dp), allocatable :: qnrml1(:) 182 ! qnrml1(nph1l) 183 184 real(dp), allocatable :: qnrml2(:) 185 ! qnrml2(nph2l) 186 187 real(dp), allocatable :: qpath(:,:) 188 ! qpath(3,nqpath) 189 190 real(dp), allocatable :: qph1l(:,:) 191 ! qph1l(3,nph1l) 192 193 real(dp), allocatable :: qph2l(:,:) 194 ! qph2l(3,nph2l) 195 196 real(dp), allocatable :: ep_qptlist(:,:) 197 ! qph2l(3,ep_nqpt) 198 199 character(len=fnlen), allocatable :: gruns_ddbs(:) 200 ! gruns_ddbs(gruns_nddbs) 201 202 end type anaddb_dataset_type
m_anaddb_dataset/anaddb_dtset_free [ Functions ]
[ Top ] [ m_anaddb_dataset ] [ Functions ]
NAME
anaddb_dtset_free
FUNCTION
deallocate remaining arrays in the anaddb_dtset datastructure
INPUTS
anaddb_dtset = anaddb datastructure
PARENTS
anaddb
CHILDREN
chkvars_in_string,inupper
NOTES
SOURCE
229 subroutine anaddb_dtset_free(anaddb_dtset) 230 231 !Arguments ------------------------------------ 232 !scalars 233 type(anaddb_dataset_type), intent(inout) :: anaddb_dtset 234 235 ! ************************************************************************* 236 237 ABI_SFREE(anaddb_dtset%atifc) 238 ABI_SFREE(anaddb_dtset%iatfix) 239 ABI_SFREE(anaddb_dtset%iatprj_bs) 240 ABI_SFREE(anaddb_dtset%qnrml1) 241 ABI_SFREE(anaddb_dtset%qnrml2) 242 ABI_SFREE(anaddb_dtset%qpath) 243 ABI_SFREE(anaddb_dtset%qph1l) 244 ABI_SFREE(anaddb_dtset%qph2l) 245 ABI_SFREE(anaddb_dtset%ep_qptlist) 246 ABI_SFREE(anaddb_dtset%gruns_ddbs) 247 248 end subroutine anaddb_dtset_free
m_anaddb_dataset/anaddb_init [ Functions ]
[ Top ] [ m_anaddb_dataset ] [ Functions ]
NAME
anaddb_init
FUNCTION
Initialize the code ppddb9: write heading and make the first i/os
INPUTS
input_path: String with input file path. Empty string activates files file legacy mode.
OUTPUT
character(len=fnlen) filnam(7)=character strings giving file names
NOTES
1. Should be executed by one processor only.
2. File names refer to following files, in order:
(1) Formatted input file
(2) Formatted output file
(3) Input Derivative Database
(4) Output Molecular Dynamics
(5) Input electron-phonon matrix elements
(6) Root name for electron-phonon file names
(7) Name of file containing the 3 ddk filenames and the GS wf file name
PARENTS
anaddb
CHILDREN
chkvars_in_string,inupper
SOURCE
2074 subroutine anaddb_init(input_path, filnam) 2075 2076 use m_fstrings 2077 2078 !Arguments ------------------------------- 2079 !arrays 2080 character(len=*),intent(in) :: input_path 2081 character(len=*),intent(out) :: filnam(8) 2082 2083 !Local variables ------------------------- 2084 !scalars 2085 integer :: lenstr, marr, jdtset, tread, i1 2086 character(len=strlen) :: string, raw_string, fname 2087 !arrays 2088 integer,allocatable :: intarr(:) 2089 real(dp),allocatable :: dprarr(:) 2090 2091 ! ********************************************************************* 2092 2093 if (len_trim(input_path) == 0) then 2094 ! Legacy Files file mode. 2095 write(std_out, "(2a)")" DeprecationWarning: ",ch10 2096 write(std_out, "(a)") " The files file has been deprecated in Abinit9 and will be removed in Abinit10." 2097 write(std_out, "(2a)")" Use the syntax `anaddb t01.abi` where t01.abi is an anaddb input with ddb_filepath.",ch10 2098 write(std_out, "(3a)")' ddb_filepath = "out_DDB"',ch10,ch10 2099 2100 write(std_out,*)' Give name for formatted input file: ' 2101 read(std_in, '(a)' ) filnam(1) 2102 write(std_out,'(a,a)' )'- ',trim(filnam(1)) 2103 write(std_out,*)' Give name for formatted output file: ' 2104 read(std_in, '(a)' ) filnam(2) 2105 write(std_out,'(a,a)' )'- ',trim(filnam(2)) 2106 write(std_out,*)' Give name for input derivative database: ' 2107 read(std_in, '(a)' ) filnam(3) 2108 write(std_out,'(a,a)' )'- ',trim(filnam(3)) 2109 write(std_out,*)' Give name for output molecular dynamics: ' 2110 read(std_in, '(a)' ) filnam(4) 2111 write(std_out,'(a,a)' )'- ',trim(filnam(4)) 2112 write(std_out,*)' Give name for input elphon matrix elements (GKK file): ' 2113 read(std_in, '(a)' ) filnam(5) 2114 write(std_out,'(a,a)' )'- ',trim(filnam(5)) 2115 write(std_out,*)' Give root name for elphon output files: ' 2116 read(std_in, '(a)' ) filnam(6) 2117 write(std_out,'(a,a)' )'- ',trim(filnam(6)) 2118 write(std_out,*)' Give name for file containing ddk filenames for elphon/transport: ' 2119 read(std_in, '(a)' ) filnam(7) 2120 write(std_out,'(a,a)' )'- ',trim(filnam(7)) 2121 filnam(8) = "" 2122 2123 else 2124 ! Read input 2125 call instrng(input_path, lenstr, 1, strlen, string, raw_string) 2126 ! To make case-insensitive, map characters to upper case. 2127 call inupper(string(1:lenstr)) 2128 2129 filnam = "" 2130 filnam(1) = input_path 2131 filnam(2) = "run.abo" 2132 2133 marr = 3 2134 ABI_MALLOC(intarr, (marr)) 2135 ABI_MALLOC(dprarr, (marr)) 2136 jdtset = 0 2137 2138 ! Allow user to override default values 2139 call intagm(dprarr, intarr, jdtset, marr, 1, string(1:lenstr), "output_file", tread, 'KEY', key_value=filnam(2)) 2140 write(std_out, "(2a)")'- Name for formatted output file: ', trim(filnam(2)) 2141 2142 call intagm(dprarr, intarr, jdtset, marr, 1, string(1:lenstr), "ddb_filepath", tread, 'KEY', key_value=filnam(3)) 2143 ABI_CHECK(tread == 1, "ddb_filepath variable must be specified in the input file") 2144 write(std_out, "(2a)")'- Input derivative database: ', trim(filnam(3)) 2145 2146 ! Nobody knows the scope of this line in the files file. 2147 !call intagm(dprarr, intarr, jdtset, marr, 1, string(1:lenstr), "md_output", tread, 'KEY', key_value=filnam(4)) 2148 call intagm(dprarr, intarr, jdtset, marr, 1, string(1:lenstr), "gkk_filepath", tread, 'KEY', key_value=filnam(5)) 2149 if (tread == 1) write(std_out, "(2a)")'- Name for input elphon matrix elements (GKK file): ', trim(filnam(5)) 2150 2151 call intagm(dprarr, intarr, jdtset, marr, 1, string(1:lenstr), "eph_prefix", tread, 'KEY', key_value=filnam(6)) 2152 if (tread == 1) write(std_out, "(2a)")"- Root name for elphon output files: ", trim(filnam(6)) 2153 2154 call intagm(dprarr, intarr, jdtset, marr, 1, string(1:lenstr), "ddk_filepath", tread, 'KEY', key_value=filnam(7)) 2155 if (tread == 1) write(std_out, "(2a)")"- File containing ddk filenames for elphon/transport: ", trim(filnam(7)) 2156 2157 call intagm(dprarr, intarr, jdtset, marr, 1, string(1:lenstr), "outdata_prefix", tread, 'KEY', key_value=filnam(8)) 2158 if (tread == 1) then 2159 write(std_out, "(2a)")'- Root name for output files: ', trim(filnam(8)) 2160 endif 2161 2162 ABI_FREE(intarr) 2163 ABI_FREE(dprarr) 2164 end if 2165 2166 ! Compute OUTPUT_PREFIX as in abinit. 2167 ! I do not change the "files" file to avoid backward compatibility issue 2168 if (len_trim(filnam(8)) == 0) then 2169 fname = basename(trim(filnam(2))) 2170 i1 = index(fname, ".",back=.true.) 2171 if ( i1 > 1 ) then 2172 filnam(8) = fname(:i1-1) 2173 end if 2174 write(std_out, "(2a)")'- Root name for output files set to: ', trim(filnam(8)) 2175 endif 2176 2177 end subroutine anaddb_init
m_anaddb_dataset/invars9 [ Functions ]
[ Top ] [ m_anaddb_dataset ] [ Functions ]
NAME
invars9
FUNCTION
Open input file for the anaddb code, then reads or echoes the input information.
INPUTS
lenstr=actual length of string natom=number of atoms, needed for atifc string*(*)=string of characters containing all input variables and data
OUTPUT
anaddb_dtset= (derived datatype) contains all the input variables
NOTES
Should be executed by one processor only. 27/01/2009: MJV: I have cleaned this routine extensively, putting all variables in alphabetical order, and in a second segment the dependent variables which need to be allocated depending on the dimensions read in. Could be divided into two routines as in abinit. FIXME: move checks to chkin9?
PARENTS
anaddb
CHILDREN
chkvars_in_string,inupper
SOURCE
286 subroutine invars9 (anaddb_dtset,lenstr,natom,string) 287 288 !Arguments ------------------------------- 289 !scalars 290 integer,intent(in) :: lenstr,natom 291 character(len=*),intent(in) :: string 292 type(anaddb_dataset_type),intent(inout) :: anaddb_dtset 293 294 !Local variables ------------------------- 295 !scalars 296 integer,parameter :: vrsddb=100401 !Set routine version number here: 297 integer,parameter :: jdtset=1 298 integer :: ii,iph1,iph2,marr,tread,start 299 integer :: idet 300 character(len=500) :: message 301 character(len=fnlen) :: path 302 !arrays 303 integer,allocatable :: intarr(:) 304 real(dp),allocatable :: dprarr(:) 305 306 !********************************************************************* 307 marr=3 308 ABI_MALLOC(intarr,(marr)) 309 ABI_MALLOC(dprarr,(marr)) 310 311 !copy natom to anaddb_dtset 312 anaddb_dtset%natom=natom 313 314 !===================================================================== 315 !start reading in dimensions and non-dependent variables 316 !===================================================================== 317 318 !A 319 320 !typical value for gaussian smearing of a2F function 321 anaddb_dtset%a2fsmear = 0.00002_dp 322 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'a2fsmear',tread,'ENE') 323 if(tread==1) anaddb_dtset%a2fsmear=dprarr(1) 324 if (anaddb_dtset%a2fsmear < tol6) then 325 write(message,'(a,f10.3,a,a,a,a,a)' )& 326 'a2fsmear is ',anaddb_dtset%a2fsmear,', but only values > 1.e-6 ',ch10,& 327 'are allowed',ch10,'Action: correct a2fsmear in your input file.' 328 ABI_ERROR(message) 329 end if 330 331 anaddb_dtset%alphon=0 332 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'alphon',tread,'INT') 333 if(tread==1) anaddb_dtset%alphon=intarr(1) 334 !FIXME: need a test on input value 335 336 anaddb_dtset%asr=1 337 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'asr',tread,'INT') 338 if(tread==1) anaddb_dtset%asr=intarr(1) 339 if(anaddb_dtset%asr<-2.or.anaddb_dtset%asr>5)then 340 write(message, '(a,i0,5a)' )& 341 'asr is ',anaddb_dtset%asr,', but the only allowed values',ch10,& 342 'are 0, 1, 2, 3, 4, 5, -1 or -2 .',ch10,'Action: correct asr in your input file.' 343 ! Note : negative values are allowed when the acoustic sum rule 344 ! is to be applied after the analysis of IFCs 345 ! 3,4 are for rotational invariance (under development) 346 ! 5 is for hermitian imposition of the ASR 347 ABI_ERROR(message) 348 end if 349 350 !B 351 352 !Target band gap in eV 353 !The default value is just a very large number that will not be used in changing the band gap 354 anaddb_dtset%band_gap = 999.0d0 355 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'band_gap',tread,'DPR') 356 if(tread==1) anaddb_dtset%band_gap=dprarr(1) 357 358 anaddb_dtset%brav=1 359 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'brav',tread,'INT') 360 if(tread==1) anaddb_dtset%brav=intarr(1) 361 if(anaddb_dtset%brav<=-2.or.anaddb_dtset%brav>=5 .or. anaddb_dtset%brav==0)then 362 write(message, '(a,i0,a5)' )& 363 'brav is ',anaddb_dtset%brav,', but the only allowed values',ch10,& 364 'are -1, 1,2,3 or 4 .',ch10,'Action: correct brav in your input file.' 365 ABI_ERROR(message) 366 end if 367 368 !C 369 370 anaddb_dtset%chneut=1 371 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'chneut',tread,'INT') 372 if(tread==1) anaddb_dtset%chneut=intarr(1) 373 if(anaddb_dtset%chneut<0.or.anaddb_dtset%chneut>2)then 374 write(message, '(a,i0,5a)' )& 375 'chneut is ',anaddb_dtset%chneut,', but the only allowed values',ch10,& 376 'are 0, 1 or 2.',ch10,'Action: correct chneut in your input file.' 377 ABI_ERROR(message) 378 end if 379 380 !D 381 382 anaddb_dtset%dieflag=0 383 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dieflag',tread,'INT') 384 if(tread==1) anaddb_dtset%dieflag=intarr(1) 385 if(anaddb_dtset%dieflag<0.or.anaddb_dtset%dieflag>4)then 386 write(message, '(a,i0,5a)' )& 387 'dieflag is ',anaddb_dtset%dieflag,', but the only allowed values',ch10,& 388 'are 0, 1, 2, 3 or 4.',ch10,'Action: correct dieflag in your input file.' 389 ABI_ERROR(message) 390 end if 391 392 anaddb_dtset%dipdip=1 393 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dipdip',tread,'INT') 394 if(tread==1) anaddb_dtset%dipdip=intarr(1) 395 if(anaddb_dtset%dipdip<-1.or.anaddb_dtset%dipdip>1)then 396 write(message, '(a,i0,5a)' )& 397 'dipdip is ',anaddb_dtset%dipdip,', but the only allowed values',ch10,& 398 'are -1, 0 or 1 .',ch10,'Action: correct dipdip in your input file.' 399 ABI_ERROR(message) 400 end if 401 402 anaddb_dtset%dipquad=1 403 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dipquad',tread,'INT') 404 if(tread==1) anaddb_dtset%dipquad=intarr(1) 405 if(anaddb_dtset%dipquad<-1.or.anaddb_dtset%dipquad>1)then 406 write(message, '(a,i0,5a)' )& 407 'dipquad is ',anaddb_dtset%dipquad,', but the only allowed values',ch10,& 408 'are 0 or 1 .',ch10,'Action: correct dipquad in your input file.' 409 ABI_ERROR(message) 410 end if 411 412 anaddb_dtset%ep_scalprod = 0 413 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'ep_scalprod',tread,'INT') 414 if(tread==1) anaddb_dtset%ep_scalprod = intarr(1) 415 if(anaddb_dtset%ep_scalprod < 0 .or. anaddb_dtset%ep_scalprod > 1) then 416 write(message, '(a,i0,5a)' )& 417 'ep_scalprod is ',anaddb_dtset%ep_scalprod,', but the only allowed values',ch10,& 418 'are 0 or 1.',ch10,'Action: correct ep_scalprod in your input file.' 419 ABI_ERROR(message) 420 end if 421 422 anaddb_dtset%dosdeltae=one/Ha_cmm1 423 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dosdeltae',tread,'DPR') 424 if(tread==1) anaddb_dtset%dosdeltae=dprarr(1) 425 426 !FIXME : should probably be smaller 427 anaddb_dtset%dossmear=5.0/Ha_cmm1 428 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dossmear',tread,'DPR') 429 if(tread==1) anaddb_dtset%dossmear=dprarr(1) 430 if(anaddb_dtset%dossmear<=zero)then 431 write(message, '(a,es14.4,3a)' )& 432 'dossmear is ',anaddb_dtset%dossmear,', which is lower than 0 .',ch10,& 433 'Action: correct dossmear in your input file.' 434 ABI_ERROR(message) 435 end if 436 437 anaddb_dtset%dostol=0.25_dp 438 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dostol',tread,'DPR') 439 if(tread==1) anaddb_dtset%dostol=dprarr(1) 440 if(anaddb_dtset%dostol<zero)then 441 write(message, '(a,es14.4,3a)' )& 442 'dostol is ',anaddb_dtset%dostol,', which is lower than 0 .',ch10,& 443 'Action: correct dostol in your input file.' 444 ABI_ERROR(message) 445 end if 446 447 anaddb_dtset%dossum=0 448 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dossum',tread,'INT') 449 if(tread==1) anaddb_dtset%dossum=intarr(1) 450 if(anaddb_dtset%dossum < 0 .or. anaddb_dtset%dossum > one)then 451 write(message, '(a,i0,5a)' )& 452 'dossum is ',anaddb_dtset%dossum,', but the only allowed values',ch10,& 453 'are 0, 1',ch10,'Action: correct dossum in your input file.' 454 ABI_ERROR(message) 455 end if 456 457 anaddb_dtset%dos_maxmode=0 458 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'dos_maxmode',tread,'INT') 459 if(tread==1) anaddb_dtset%dos_maxmode=intarr(1) 460 if(anaddb_dtset%dos_maxmode < 0 .or. anaddb_dtset%dos_maxmode > 3*natom)then 461 write(message, '(a,i0,5a)' )& 462 'dos_maxmode is ',anaddb_dtset%dos_maxmode,', but the only allowed values',ch10,& 463 'are 0 to 3*natom ',ch10,'Action: correct dos_maxmode in your input file.' 464 ABI_ERROR(message) 465 end if 466 467 !E 468 469 anaddb_dtset%eivec=0 470 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'eivec',tread,'INT') 471 if(tread==1) anaddb_dtset%eivec=intarr(1) 472 if(anaddb_dtset%eivec<0.or.anaddb_dtset%eivec>4)then 473 write(message, '(a,i0,5a)' )& 474 'eivec is ',anaddb_dtset%eivec,', but the only allowed values',ch10,& 475 'are 0, 1, 2, 3 or 4.',ch10,'Action: correct eivec in your input file.' 476 ABI_ERROR(message) 477 end if 478 479 anaddb_dtset%elaflag=0 480 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'elaflag',tread,'INT') 481 if(tread==1) anaddb_dtset%elaflag=intarr(1) 482 if(anaddb_dtset%elaflag<0.or.anaddb_dtset%elaflag>5)then 483 write(message,'(a,i0,5a)' )& 484 'elaflag is ',anaddb_dtset%elaflag,', but the only allowed values',ch10,& 485 'are 0,1,2,3,4 or 5 .',ch10,'Action: correct elaflag in your input file.' 486 ABI_ERROR(message) 487 end if 488 489 !By default use the real fermie (tests for abs(elph_fermie) < tol10 in the code) 490 anaddb_dtset%elph_fermie = zero 491 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'elph_fermie',tread,'ENE') 492 if(tread==1) anaddb_dtset%elph_fermie=dprarr(1) 493 494 !extra charge in unit cell (number of electrons) wrt neutral cell 495 !holes are negative values (reduce number of electrons) 496 anaddb_dtset%ep_extrael = zero 497 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'ep_extrael',tread,'DPR') 498 if(tread==1) anaddb_dtset%ep_extrael=dprarr(1) 499 500 !number to control the spline interpolation in RTA 501 anaddb_dtset%ep_nspline = 20 502 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'ep_nspline',tread,'INT') 503 if(tread==1) anaddb_dtset%ep_nspline=intarr(1) 504 if(anaddb_dtset%ep_nspline < 0 .or. anaddb_dtset%ep_nspline > 1000) then 505 write(message, '(a,i0,5a)' )& 506 'ep_nspline is ',anaddb_dtset%ep_nspline,', but this should not be ',ch10,& 507 'negative or too large .',ch10,'Action: correct ep_nspline in your input file.' 508 ABI_ERROR(message) 509 end if 510 511 !interpolate gkk or gamma. It should be better to interpolate gkk onto the 512 !k_phon, since the integration weights will be treated the same way 513 anaddb_dtset%ep_int_gkk = 0 514 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'ep_int_gkk',tread,'INT') 515 if(tread==1) anaddb_dtset%ep_int_gkk = intarr(1) 516 if(anaddb_dtset%ep_int_gkk < 0 .or. anaddb_dtset%ep_int_gkk > 1) then 517 write(message, '(a,i0,5a)' )& 518 'ep_int_gkk is ',anaddb_dtset%ep_int_gkk,', but the only allowed values',ch10,& 519 'are 0 or 1.',ch10,'Action: correct ep_int_gkk in your input file.' 520 ABI_ERROR(message) 521 end if 522 523 anaddb_dtset%elphflag=0 524 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'elphflag',tread,'INT') 525 if(tread==1) anaddb_dtset%elphflag=intarr(1) 526 if(anaddb_dtset%elphflag<0.or.anaddb_dtset%elphflag>1)then 527 write(message,'(a,i0,5a)' )& 528 'elphflag = ',anaddb_dtset%elphflag,', but the allowed values',ch10,& 529 'are 0, or 1.',ch10,'Action: correct elphflag in your input file.' 530 ABI_ERROR(message) 531 end if 532 533 !typical value for gaussian smearing, but can vary sensibly with the metal 534 anaddb_dtset%elphsmear = 0.01_dp 535 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'elphsmear',tread,'ENE') 536 if(tread==1) anaddb_dtset%elphsmear=dprarr(1) 537 if (anaddb_dtset%elphsmear < tol6) then 538 write(message,'(a,f10.3,5a)' )& 539 'elphsmear is ',anaddb_dtset%elphsmear,'. Only values > 1.e-6 ',ch10,& 540 'are allowed',ch10,'Action: correct elphsmear in your input file.' 541 ABI_ERROR(message) 542 end if 543 544 anaddb_dtset%enunit=0 545 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'enunit',tread,'INT') 546 if(tread==1) anaddb_dtset%enunit=intarr(1) 547 if(anaddb_dtset%enunit<0.or.anaddb_dtset%enunit>2)then 548 write(message, '(a,i0,5a)' )& 549 'enunit is ',anaddb_dtset%enunit,', but the only allowed values',ch10,& 550 'are 0, 1 or 2.',ch10,'Action: correct enunit in your input file.' 551 ABI_ERROR(message) 552 end if 553 554 !Default is 0 - not used unless telphint==2 555 anaddb_dtset%ep_b_max = 0 556 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'ep_b_max',tread,'INT') 557 if(tread==1) then 558 anaddb_dtset%ep_b_max = intarr(1) 559 if(anaddb_dtset%ep_b_max < 1) then 560 write(message, '(a,i0,5a)' )& 561 'ep_b_max is ',anaddb_dtset%ep_b_max,', but the only allowed values',ch10,& 562 'are between 1 and nband.',ch10,'Action: correct ep_b_max in your input file.' 563 ABI_ERROR(message) 564 end if 565 end if 566 567 !Default is 0 - not used unless telphint==2 568 anaddb_dtset%ep_b_min = 0 569 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'ep_b_min',tread,'INT') 570 if(tread==1) then 571 anaddb_dtset%ep_b_min = intarr(1) 572 if(anaddb_dtset%ep_b_min < 1) then 573 write(message, '(a,i0,5a)' )& 574 'ep_b_min is ',anaddb_dtset%ep_b_min,', but the only allowed values',ch10,& 575 'are between 1 and nband.',ch10,'Action: correct ep_b_min in your input file.' 576 ABI_ERROR(message) 577 end if 578 end if 579 580 anaddb_dtset%ep_keepbands = 0 581 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'ep_keepbands',tread,'INT') 582 if(tread==1) anaddb_dtset%ep_keepbands = intarr(1) 583 if(anaddb_dtset%ep_keepbands < 0 .or. anaddb_dtset%ep_keepbands > 1) then 584 write(message, '(a,i0,5a)' )& 585 'ep_keepbands is ',anaddb_dtset%ep_keepbands,', but the only allowed values',ch10,& 586 'are 0 or 1 .',ch10,'Action: correct ep_keepbands in your input file.' 587 ABI_ERROR(message) 588 end if 589 590 anaddb_dtset%ep_nqpt=0 591 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'ep_nqpt',tread,'INT') 592 if(tread==1) anaddb_dtset%ep_nqpt = intarr(1) 593 if(anaddb_dtset%ep_nqpt < 0) then 594 write(message, '(a,i0,5a)' )& 595 'ep_nqpt is ',anaddb_dtset%ep_nqpt,', but the only allowed values',ch10,& 596 'are > 0.',ch10,'Action: correct ep_nqpt in your input file.' 597 ABI_ERROR(message) 598 end if 599 600 if (anaddb_dtset%ep_nqpt > 0) then 601 ABI_MALLOC(anaddb_dtset%ep_qptlist,(3,anaddb_dtset%ep_nqpt)) 602 if(3*anaddb_dtset%ep_nqpt>marr)then 603 marr=3*anaddb_dtset%ep_nqpt 604 ABI_FREE(intarr) 605 ABI_FREE(dprarr) 606 ABI_MALLOC(intarr,(marr)) 607 ABI_MALLOC(dprarr,(marr)) 608 end if 609 anaddb_dtset%ep_qptlist(:,:)=zero 610 call intagm(dprarr,intarr,jdtset,marr,3*anaddb_dtset%ep_nqpt,string(1:lenstr),'ep_qptlist',tread,'DPR') 611 if(tread==1) then 612 anaddb_dtset%ep_qptlist(1:3,1:anaddb_dtset%ep_nqpt)=& 613 reshape(dprarr(1:3*anaddb_dtset%ep_nqpt),(/3,anaddb_dtset%ep_nqpt/)) 614 else 615 write(message,'(3a)')& 616 'ep_nqpt is non zero but ep_qptlist is absent ',ch10,& 617 'Action: specify ep_qptlist in your input file.' 618 ABI_ERROR(message) 619 end if 620 end if 621 622 623 !F 624 625 anaddb_dtset%flexoflag=0 626 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'flexoflag',tread,'INT') 627 if(tread==1) anaddb_dtset%flexoflag=intarr(1) 628 if(anaddb_dtset%flexoflag<0.or.anaddb_dtset%flexoflag>4)then 629 write(message,'(3a,i0,5a)' )& 630 ' flexoflag is ',anaddb_dtset%flexoflag,', but the only allowed values',ch10,& 631 'are 0, 1,2,3,4 .',ch10,'Action: correct flexoflag in your input file.' 632 ABI_ERROR(message) 633 end if 634 635 anaddb_dtset%freeze_displ = zero 636 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'freeze_displ',tread,'DPR') 637 if(tread==1) anaddb_dtset%freeze_displ=dprarr(1) 638 639 640 anaddb_dtset%frmax=ten 641 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'frmax',tread,'DPR') 642 if(tread==1) anaddb_dtset%frmax=dprarr(1) 643 if (anaddb_dtset%frmax < 0) then 644 write(message,'(a,f10.3,5a)' )& 645 'frmax is ',anaddb_dtset%frmax,'. Only values > 0 ',ch10,& 646 'are allowed',ch10,'Action: correct frmax in your input file.' 647 ABI_ERROR(message) 648 end if 649 650 anaddb_dtset%frmin=zero 651 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'frmin',tread,'DPR') 652 if(tread==1) anaddb_dtset%frmin=dprarr(1) 653 if (anaddb_dtset%frmin < 0) then 654 write(message,'(a,f10.3,5a)' )& 655 'frmin is ',anaddb_dtset%frmin,'. Only values > 0 ',ch10,& 656 'are allowed',ch10,'Action: correct frmin in your input file.' 657 ABI_ERROR(message) 658 end if 659 660 !G 661 662 anaddb_dtset%gkk2write = 0 663 !call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'gkk2write',& 664 !& tread,'INT') 665 !if(tread==1) anaddb_dtset%gkk2write = intarr(1) 666 !if(anaddb_dtset%gkk2write < 0 .or. anaddb_dtset%gkk2write > 1) then 667 !write(message, '(a,a,a,i8,a,a,a,a,a)' )& 668 !& ' invars9 : ERROR -',ch10,& 669 !& ' gkk2write is',anaddb_dtset%gkk2write,& 670 !& ', but the only allowed values',ch10,& 671 !& ' are 0 or 1 .',ch10,& 672 !& ' Action: correct gkk2write in your input file.' 673 !ABI_ERROR(message) 674 !end if 675 676 anaddb_dtset%gkk_rptwrite = 0 677 !call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'gkk_rptwrite',& 678 !& tread,'INT') 679 !if(tread==1) anaddb_dtset%gkk_rptwrite = intarr(1) 680 !if(anaddb_dtset%gkk_rptwrite < 0 .or. anaddb_dtset%gkk_rptwrite > 1) then 681 !write(message, '(a,a,a,i8,a,a,a,a,a)' )& 682 !& ' invars9 : ERROR -',ch10,& 683 !& ' gkk_rptwrite is',anaddb_dtset%gkk_rptwrite,& 684 !& ', but the only allowed values',ch10,& 685 !& ' are 0 or 1 .',ch10,& 686 !& ' Action: correct gkk_rptwrite in your input file.' 687 !ABI_ERROR(message) 688 !end if 689 690 anaddb_dtset%gkqwrite = 0 691 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'gkqwrite',tread,'INT') 692 if(tread==1) anaddb_dtset%gkqwrite = intarr(1) 693 if(anaddb_dtset%gkqwrite < 0 .or. anaddb_dtset%gkqwrite > 1) then 694 write(message, '(a,i0,5a)' )& 695 'gkqwrite is ',anaddb_dtset%gkqwrite,', but the only allowed values',ch10,& 696 'are 0 or 1.',ch10,'Action: correct gkqwrite in your input file.' 697 ABI_ERROR(message) 698 end if 699 700 anaddb_dtset%gruns_nddbs = 0 701 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'gruns_nddbs',tread,'INT') 702 if (tread==1) anaddb_dtset%gruns_nddbs = intarr(1) 703 704 if (anaddb_dtset%gruns_nddbs /= 0) then 705 ! Read list of DDB paths. 706 ABI_MALLOC(anaddb_dtset%gruns_ddbs, (anaddb_dtset%gruns_nddbs)) 707 start = index(string, "GRUNS_DDBS") + len("GRUNS_DDBS") + 1 708 do ii=1,anaddb_dtset%gruns_nddbs 709 if (next_token(string, start, path) /= 0) then 710 ABI_ERROR(sjoin("Cannot find DDB path in input string:", ch10, string(start:))) 711 end if 712 anaddb_dtset%gruns_ddbs(ii) = rmquotes(path) 713 end do 714 end if 715 716 !H 717 718 !I 719 720 anaddb_dtset%ifcana=0 721 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'ifcana',tread,'INT') 722 if(tread==1) anaddb_dtset%ifcana=intarr(1) 723 if(anaddb_dtset%ifcana<0.or.anaddb_dtset%ifcana>1)then 724 write(message, '(a,i0,5a)' )& 725 'ifcana is ',anaddb_dtset%ifcana,', but the only allowed values',ch10,& 726 'are 0 or 1.',ch10,'Action: correct ifcana in your input file.' 727 ABI_ERROR(message) 728 end if 729 730 anaddb_dtset%ifcflag=0 731 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'ifcflag',tread,'INT') 732 if(tread==1) anaddb_dtset%ifcflag=intarr(1) 733 if(anaddb_dtset%ifcflag<0.or.anaddb_dtset%ifcflag>1)then 734 write(message, '(a,i0,5a)' )& 735 'ifcflag is ',anaddb_dtset%ifcflag,', but the only allowed values',ch10,& 736 'are 0 or 1.',ch10,'Action: correct ifcflag in your input file.' 737 ABI_ERROR(message) 738 end if 739 740 anaddb_dtset%ifcout=0 741 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'ifcout',tread,'INT') 742 if(tread==1) anaddb_dtset%ifcout=intarr(1) 743 if(anaddb_dtset%ifcout<-1)then 744 write(message, '(a,i0,3a)' )& 745 'ifcout is ',anaddb_dtset%ifcout,', which is lower than -1.',ch10,& 746 'Action: correct ifcout in your input file.' 747 ABI_ERROR(message) 748 end if 749 750 anaddb_dtset%ifltransport = 0 751 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'ifltransport',tread,'INT') 752 if(tread==1) anaddb_dtset%ifltransport = intarr(1) 753 if(anaddb_dtset%ifltransport < 0 .or. anaddb_dtset%ifltransport > 3) then 754 write(message, '(a,i0,5a)' )& 755 'ifltransport is ',anaddb_dtset%ifltransport,', but the only allowed values',ch10,& 756 'are 0 or 1 or 2 or 3.',ch10,'Action: correct ifltransport in your input file.' 757 ABI_ERROR(message) 758 end if 759 760 anaddb_dtset%instrflag=0 761 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'instrflag',tread,'INT') 762 if(tread==1) anaddb_dtset%instrflag=intarr(1) 763 if(anaddb_dtset%instrflag<0.or.anaddb_dtset%instrflag>1)then 764 write(message,'(a,i0,5a)' )& 765 'instrflag is ',anaddb_dtset%instrflag,', but the only allowed values',ch10,& 766 'are 0, 1.',ch10,'Action: correct instrflag in your input file.' 767 ABI_ERROR(message) 768 end if 769 770 !J 771 772 !K 773 774 anaddb_dtset%kptrlatt = 0 775 !why this test on reading in kptrlatt? 776 marr = 9 777 ABI_FREE(intarr) 778 ABI_FREE(dprarr) 779 ABI_MALLOC(intarr,(marr)) 780 ABI_MALLOC(dprarr,(marr)) 781 call intagm(dprarr,intarr,jdtset,marr,9,string(1:lenstr),'kptrlatt',tread,'INT') 782 if(tread==1)anaddb_dtset%kptrlatt(1:3,1:3)=reshape(intarr(1:9),(/3,3/)) 783 !NOTE: no a priori way to test the validity of the integers in kptrlatt 784 785 anaddb_dtset%kptrlatt_fine(:,:)=0 786 marr = 9 787 ABI_FREE(intarr) 788 ABI_FREE(dprarr) 789 ABI_MALLOC(intarr,(marr)) 790 ABI_MALLOC(dprarr,(marr)) 791 call intagm(dprarr,intarr,jdtset,marr,9,string(1:lenstr),'kptrlatt_fine',tread,'INT') 792 if(tread==1)anaddb_dtset%kptrlatt_fine(1:3,1:3)=reshape(intarr(1:9),(/3,3/)) 793 794 795 !L 796 797 !M 798 799 !typical value for mustar, but can vary sensibly with the metal 800 anaddb_dtset%mustar = 0.1_dp 801 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'mustar',tread,'DPR') 802 if(tread==1) anaddb_dtset%mustar=dprarr(1) 803 if (anaddb_dtset%mustar < zero) then 804 write(message,'(a,f10.3,5a)' )& 805 'mustar is ',anaddb_dtset%mustar,', but only positive values',ch10,& 806 'are allowed',ch10,'Action: correct mustar in your input file.' 807 ABI_ERROR(message) 808 end if 809 810 !N 811 812 anaddb_dtset%natfix=0 813 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'natfix',tread,'INT') 814 if(tread==1) anaddb_dtset%natfix=intarr(1) 815 if(anaddb_dtset%natfix > natom)then 816 write(message, '(a,i0,2a,i0,3a)' )& 817 'natfix is ',anaddb_dtset%natfix,', which is larger than natom',' (=',natom,')',ch10,& 818 'Action: correct natfix in your input file.' 819 ABI_ERROR(message) 820 end if 821 822 if(anaddb_dtset%natfix < 0)then 823 write(message, '(a,i0,3a)' )& 824 'natfix is ',anaddb_dtset%natfix,', which is < 0',ch10,& 825 'Action: correct natfix in your input file.' 826 ABI_ERROR(message) 827 end if 828 829 anaddb_dtset%natifc=0 830 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'natifc',tread,'INT') 831 if(tread==1) anaddb_dtset%natifc=intarr(1) 832 if(anaddb_dtset%natifc<0)then 833 write(message, '(a,i0,3a)' )& 834 'natifc is ',anaddb_dtset%natifc,', which is lower than 0 .',ch10,& 835 'Action: correct natifc in your input file.' 836 ABI_ERROR(message) 837 end if 838 839 anaddb_dtset%natprj_bs=0 840 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'natprj_bs',tread,'INT') 841 if(tread==1) anaddb_dtset%natprj_bs=intarr(1) 842 if(anaddb_dtset%natprj_bs<0 .or. anaddb_dtset%natprj_bs > natom)then 843 write(message, '(a,i0,a,i0,2a)' )& 844 'natprj_bs is ',anaddb_dtset%natprj_bs,', but must be between 0 and natom = ',natom,ch10,& 845 'Action: correct natprj_bs in your input file.' 846 ABI_ERROR(message) 847 end if 848 849 anaddb_dtset%nchan=800 850 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'nchan',tread,'INT') 851 if(tread==1) anaddb_dtset%nchan=intarr(1) 852 !FIXME: check this - it should probably be .ge. 1, not 0 853 if(anaddb_dtset%nchan <0)then 854 write(message, '(a,i0,3a)' )& 855 'nchan is ',anaddb_dtset%nchan,', which is lower than 0 .',ch10,& 856 'Action: correct nchan in your input file.' 857 ABI_ERROR(message) 858 end if 859 860 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'ndivsm',tread,'INT') 861 if(tread==1) anaddb_dtset%ndivsm=intarr(1) 862 if(anaddb_dtset%ndivsm <=0)then 863 write(message, '(a,i0,3a)' )& 864 'ndivsm is ',anaddb_dtset%ndivsm,', which is <= 0 .',ch10,& 865 'Action: correct ndivsm in your input file.' 866 ABI_ERROR(message) 867 end if 868 869 anaddb_dtset%nfreq=1 870 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'nfreq',tread,'INT') 871 if(tread==1) anaddb_dtset%nfreq=intarr(1) 872 if(anaddb_dtset%nfreq<0)then 873 write(message, '(a,i0,3a)' )& 874 'nfreq is ',anaddb_dtset%nfreq,', which is lower than 0 .',ch10,& 875 'Action: correct nfreq in your input file.' 876 ABI_ERROR(message) 877 end if 878 879 anaddb_dtset%ng2qpt(:)=0 880 call intagm(dprarr,intarr,jdtset,marr,3,string(1:lenstr),'ng2qpt',tread,'INT') 881 if(tread==1) anaddb_dtset%ng2qpt(:)=intarr(1:3) 882 do ii=1,3 883 if(anaddb_dtset%ng2qpt(ii)<0)then 884 write(message, '(a,i0,a,i0,3a,i0,a)' )& 885 'ng2qpt(',ii,') is ',anaddb_dtset%ng2qpt(ii),', which is lower than 0 .',ch10,& 886 'Action: correct ng2qpt(',ii,') in your input file.' 887 ABI_ERROR(message) 888 end if 889 end do 890 891 anaddb_dtset%ngqpt(:)=0 892 call intagm(dprarr,intarr,jdtset,marr,3,string(1:lenstr),'ngqpt',tread,'INT') 893 if(tread==1) anaddb_dtset%ngqpt(1:3)=intarr(1:3) 894 do ii=1,3 895 if(anaddb_dtset%ngqpt(ii)<0)then 896 write(message, '(a,i0,a,i0,3a,i0,a)' )& 897 'ngqpt(',ii,') is ',anaddb_dtset%ngqpt(ii),', which is lower than 0 .',ch10,& 898 'Action: correct ngqpt(',ii,') in your input file.' 899 ABI_ERROR(message) 900 end if 901 end do 902 903 anaddb_dtset%ngrids=4 904 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'ngrids',tread,'INT') 905 if(tread==1) anaddb_dtset%ngrids=intarr(1) 906 if(anaddb_dtset%ngrids<0)then 907 write(message, '(a,i0,3a)' )& 908 'ngrids is ',anaddb_dtset%ngrids,', which is lower than 0 .',ch10,& 909 'Action: correct ngrids in your input file.' 910 ABI_ERROR(message) 911 end if 912 913 anaddb_dtset%nlflag=0 914 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'nlflag',tread,'INT') 915 if(tread==1) anaddb_dtset%nlflag=intarr(1) 916 if(anaddb_dtset%nlflag<0.or.anaddb_dtset%nlflag>3)then 917 write(message, '(a,i0,5a)' )& 918 'nlflag is ',anaddb_dtset%nlflag,', but the only allowed values',ch10,& 919 'are 0, 1, 2 or 3.',ch10,'Action: correct nlflag in your input file.' 920 ABI_ERROR(message) 921 end if 922 923 anaddb_dtset%nph1l=0 924 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'nph1l',tread,'INT') 925 if(tread==1) anaddb_dtset%nph1l=intarr(1) 926 if(anaddb_dtset%nph1l<0)then 927 write(message, '(a,i0,3a)' )& 928 'nph1l is ',anaddb_dtset%nph1l,', which is lower than 0 .',ch10,& 929 'Action: correct nph1l in your input file.' 930 ABI_ERROR(message) 931 end if 932 933 anaddb_dtset%nph2l=0 934 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'nph2l',tread,'INT') 935 if(tread==1) anaddb_dtset%nph2l=intarr(1) 936 if(anaddb_dtset%nph2l<0)then 937 write(message, '(a,i0,3a)' )& 938 'nph2l is ',anaddb_dtset%nph2l,', which is lower than 0 .',ch10,& 939 'Action: correct nph2l in your input file.' 940 ABI_ERROR(message) 941 end if 942 943 anaddb_dtset%nqpath=0 944 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'nqpath',tread,'INT') 945 if(tread==1) anaddb_dtset%nqpath=intarr(1) 946 if(anaddb_dtset%nqpath<0)then 947 write(message,'(a,i0,3a)' )& 948 'nqpath is ',anaddb_dtset%nqpath,', but must be positive',ch10,& 949 'Action: correct elphflag in your input file.' 950 ABI_ERROR(message) 951 end if 952 953 anaddb_dtset%nqshft=1 954 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'nqshft',tread,'INT') 955 if(tread==1) anaddb_dtset%nqshft=intarr(1) 956 if(anaddb_dtset%nqshft<0 .or. anaddb_dtset%nqshft==3 .or. anaddb_dtset%nqshft>=5 )then 957 write(message, '(a,i0,5a)' )& 958 'nqshft is ',anaddb_dtset%nqshft,', but the only allowed values',ch10,& 959 'are 1, 2 or 4 .',ch10,'Action: correct nqshft in your input file.' 960 ABI_ERROR(message) 961 end if 962 963 anaddb_dtset%nsphere=0 964 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'nsphere',tread,'INT') 965 if(tread==1) anaddb_dtset%nsphere=intarr(1) 966 if(anaddb_dtset%nsphere < -1)then 967 write(message, '(a,i0,3a)' )& 968 'nsphere is ',anaddb_dtset%nsphere,', while it must be >= 0 or equal to -1',ch10,& 969 'Action: correct nsphere in your input file.' 970 ABI_ERROR(message) 971 end if 972 973 anaddb_dtset%nstrfix=0 974 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'nstrfix',tread,'INT') 975 if(tread==1) anaddb_dtset%nstrfix=intarr(1) 976 if(anaddb_dtset%nstrfix > 6)then 977 write(message, '(a,i0,3a)' )& 978 'nstrfix is ',anaddb_dtset%nstrfix,', which is larger than 6',ch10,& 979 'Action: correct nstrfix in your input file.' 980 ABI_ERROR(message) 981 end if 982 983 if(anaddb_dtset%nstrfix < 0)then 984 write(message, '(a,i0,3a)' )& 985 'nstrfix is ',anaddb_dtset%nstrfix,', which is < 0',ch10,& 986 'Action: correct nstrfix in your input file.' 987 ABI_ERROR(message) 988 end if 989 990 anaddb_dtset%ntemper=10 991 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'ntemper',tread,'INT') 992 if(tread==1) anaddb_dtset%ntemper=intarr(1) 993 if(anaddb_dtset%ntemper <0)then 994 write(message, '(a,i0,3a)' )& 995 'ntemper is ',anaddb_dtset%ntemper,', which is lower than 0',ch10,& 996 'Action: correct ntemper in your input file.' 997 ABI_ERROR(message) 998 end if 999 1000 anaddb_dtset%nwchan=10 1001 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'nwchan',tread,'INT') 1002 if(tread==1) anaddb_dtset%nwchan=intarr(1) 1003 !FIXME: check this - it should probably be .ge. 1, not 0 1004 if(anaddb_dtset%nwchan<0)then 1005 write(message, '(a,i0,3a)' )& 1006 'nwchan is ',anaddb_dtset%nwchan,', which is lower than 0 .',ch10,& 1007 'Action: correct nwchan in your input file.' 1008 ABI_ERROR(message) 1009 end if 1010 1011 !O 1012 anaddb_dtset%outboltztrap = 0 1013 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'outboltztrap',tread,'INT') 1014 if(tread==1) anaddb_dtset%outboltztrap=intarr(1) 1015 if(anaddb_dtset%outboltztrap<0.or.anaddb_dtset%outboltztrap>1)then 1016 write(message,'(a,i0,5a)' )& 1017 'outboltztrap is ',anaddb_dtset%outboltztrap,', but the only allowed values',ch10,& 1018 'are 0 or 1.',ch10,'Action: correct outboltztrap in your input file.' 1019 ABI_ERROR(message) 1020 end if 1021 1022 1023 !P 1024 anaddb_dtset%piezoflag=0 1025 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'piezoflag',tread,'INT') 1026 if(tread==1) anaddb_dtset%piezoflag=intarr(1) 1027 if(anaddb_dtset%piezoflag<0.or.anaddb_dtset%piezoflag>7)then 1028 write(message,'(3a,i0,5a)' )& 1029 ' piezoflag is ',anaddb_dtset%piezoflag,', but the only allowed values',ch10,& 1030 'are 0, 1,2,3,4,5,6,7 .',ch10,'Action: correct piezoflag in your input file.' 1031 ABI_ERROR(message) 1032 end if 1033 1034 anaddb_dtset%polflag=0 1035 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'polflag',tread,'INT') 1036 if(tread==1) anaddb_dtset%polflag=intarr(1) 1037 if(anaddb_dtset%polflag<0.or.anaddb_dtset%polflag>1)then 1038 write(message, '(a,i0,5a)' )& 1039 'polflag is ',anaddb_dtset%polflag,', but the only allowed values',ch10,& 1040 'are 0 or 1.',ch10,'Action: correct polflag in your input file.' 1041 ABI_ERROR(message) 1042 end if 1043 1044 anaddb_dtset%prtbltztrp=0 1045 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prtbltztrp',tread,'INT') 1046 if(tread==1) anaddb_dtset%prtbltztrp=intarr(1) 1047 if(anaddb_dtset%prtbltztrp<0.or.anaddb_dtset%prtbltztrp>1)then 1048 write(message, '(a,i0,5a)' )& 1049 'prtbltztrp is ',anaddb_dtset%prtbltztrp,', but the only allowed values',ch10,& 1050 'are 0 or 1.',ch10,'Action: correct prtbltztrp in your input file.' 1051 ABI_ERROR(message) 1052 end if 1053 1054 ! Default is no output for PHDOS 1055 anaddb_dtset%prtdos=0 1056 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prtdos',tread,'INT') 1057 if(tread==1) anaddb_dtset%prtdos = intarr(1) 1058 if(anaddb_dtset%prtdos < 0 .or. anaddb_dtset%prtdos > 2) then 1059 write(message, '(a,i0,5a)' )& 1060 'prtdos is ',anaddb_dtset%prtdos,', but the only allowed values',ch10,& 1061 'are 0 (no output) or 1 (gaussians) or 2 (tetrahedra) ',ch10,& 1062 'Action: correct prtdos in your input file.' 1063 ABI_ERROR(message) 1064 end if 1065 1066 !Default is no output for the Fermi Surface 1067 anaddb_dtset%prtfsurf = 0 1068 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prtfsurf',tread,'INT') 1069 if(tread==1) anaddb_dtset%prtfsurf = intarr(1) 1070 if(anaddb_dtset%prtfsurf < 0 .or. anaddb_dtset%prtfsurf > 2) then 1071 write(message, '(a,i0,5a)' )& 1072 'prtfsurf is ',anaddb_dtset%prtfsurf,'. The only allowed values',ch10,& 1073 'are 0 (no output) or 1 (Xcrysden bxsf format)',ch10, & 1074 'Action: correct prtfsurf in your input file.' 1075 ABI_ERROR(message) 1076 end if 1077 1078 !Default is no output of the real space IFC to file 1079 anaddb_dtset%prt_ifc = 0 1080 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prt_ifc',tread,'INT') 1081 if(tread==1) anaddb_dtset%prt_ifc = intarr(1) 1082 if(anaddb_dtset%prt_ifc < 0 .or. anaddb_dtset%prt_ifc > 1) then 1083 write(message, '(a,i0,5a)' )& 1084 'prtf_ifc is ',anaddb_dtset%prt_ifc,'. The only allowed values',ch10,& 1085 'are 0 (no output) or 1 (AI2PS format)',ch10, & 1086 'Action: correct prt_ifc in your input file.' 1087 ABI_ERROR(message) 1088 end if 1089 ! check that ifcout is set 1090 if (anaddb_dtset%prt_ifc /= 0 .and. anaddb_dtset%ifcout == 0) then 1091 anaddb_dtset%ifcout = -1 ! this forces output of all IFC 1092 end if 1093 1094 !Default is no output of the DDB to file 1095 anaddb_dtset%prtddb = 0 1096 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prtddb',tread,'INT') 1097 if(tread==1) anaddb_dtset%prtddb = intarr(1) 1098 if(anaddb_dtset%prtddb < 0 .or. anaddb_dtset%prtddb > 1) then 1099 write(message, '(a,i0,5a)' )& 1100 'prtf_ddb is ',anaddb_dtset%prtddb,'. The only allowed values',ch10,& 1101 'are 0 (no output) or 1 (print DDB and DDB.nc files)',ch10, & 1102 'Action: correct prtddb in your input file.' 1103 ABI_ERROR(message) 1104 end if 1105 ! check that ifcflag is set 1106 if (anaddb_dtset%prtddb /= 0 .and. anaddb_dtset%ifcflag == 0) then 1107 anaddb_dtset%ifcflag = 1 ! this forces the use of IFC 1108 end if 1109 1110 anaddb_dtset%prtmbm=0 1111 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prtmbm',tread,'INT') 1112 if(tread==1) anaddb_dtset%prtmbm=intarr(1) 1113 !FIXME: should check whether value of prtmbm is valid 1114 1115 !Default is no output of the nesting factor 1116 anaddb_dtset%prtnest = 0 1117 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prtnest',tread,'INT') 1118 if(tread==1) anaddb_dtset%prtnest = intarr(1) 1119 if(anaddb_dtset%prtnest < 0 .or. anaddb_dtset%prtnest > 2) then 1120 write(message, '(a,i0,5a)' )& 1121 'prtnest is ',anaddb_dtset%prtnest,' The only allowed values',ch10,& 1122 'are 0 (no nesting), 1 (XY format) or 2 (XY + Xcrysden format)',ch10,& 1123 'Action: correct prtnest in your input file.' 1124 ABI_ERROR(message) 1125 end if 1126 1127 anaddb_dtset%prtphbands=1 1128 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prtphbands',tread,'INT') 1129 if (tread==1) anaddb_dtset%prtphbands=intarr(1) 1130 if (all(anaddb_dtset%prtphbands /= [0,1,2])) then 1131 write(message, '(a,i0,a)' )& 1132 'prtphbands is ',anaddb_dtset%prtphbands,', but the only allowed values are [0, 1, 2].' 1133 ABI_ERROR(message) 1134 end if 1135 1136 anaddb_dtset%prtsrlr=0 1137 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prtsrlr',tread,'INT') 1138 if(tread==1) anaddb_dtset%prtsrlr=intarr(1) 1139 if(anaddb_dtset%prtsrlr<0.or.anaddb_dtset%prtsrlr>1)then 1140 write(message, '(a,i0,5a)' )& 1141 'prtsrlr is ',anaddb_dtset%prtsrlr,', but the only allowed values',ch10,& 1142 'are 0 or 1.',ch10,'Action: correct prtsrlr in your input file.' 1143 ABI_ERROR(message) 1144 end if 1145 1146 anaddb_dtset%prtvol = 0 1147 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prtvol',tread,'INT') 1148 if(tread==1) anaddb_dtset%prtvol = intarr(1) 1149 1150 !Q 1151 1152 anaddb_dtset%q2shft(:)=zero 1153 call intagm(dprarr,intarr,jdtset,marr,3,string(1:lenstr),'q2shft',tread,'DPR') 1154 if(tread==1) anaddb_dtset%q2shft(:)=dprarr(1:3) 1155 !FIXME: need a test on valid entries for q2shft 1156 1157 anaddb_dtset%qgrid_type=1 ! default is uniform nqpt(:) grid 1158 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'qgrid_type',tread,'INT') 1159 if(tread==1) anaddb_dtset%qgrid_type = intarr(1) 1160 if(anaddb_dtset%qgrid_type < 1 .or. anaddb_dtset%qgrid_type > 2) then 1161 write(message, '(a,i0,5a)' )& 1162 'qgrid_type is ',anaddb_dtset%qgrid_type,' The only allowed values',ch10,& 1163 'are 1 (uniform grid from nqpt) or 2 (listed in ep_nqpt, ep_qptlist)',ch10,& 1164 'Action: correct qgrid_type in your input file.' 1165 ABI_ERROR(message) 1166 end if 1167 1168 anaddb_dtset%qrefine=1 ! default is no refinement 1169 call intagm(dprarr,intarr,jdtset,marr,3,string(1:lenstr),'qrefine',tread,'INT') 1170 if(tread==1) anaddb_dtset%qrefine = intarr(1:3) 1171 do ii=1,3 1172 if(anaddb_dtset%qrefine(ii) < 1) then 1173 write(message, '(a,3i0,a,a,a,a,a)' )& 1174 'qrefine is',anaddb_dtset%qrefine,' The only allowed values',ch10,& 1175 'are integers >= 1 giving the refinement of the ngqpt grid',ch10,& 1176 'Action: correct qrefine in your input file.' 1177 ABI_ERROR(message) 1178 end if 1179 end do 1180 1181 anaddb_dtset%quadquad=1 1182 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'quadquad',tread,'INT') 1183 if(tread==1) anaddb_dtset%quadquad=intarr(1) 1184 if(anaddb_dtset%quadquad<-1.or.anaddb_dtset%quadquad>1)then 1185 write(message, '(a,i0,5a)' )& 1186 'quadquad is ',anaddb_dtset%quadquad,', but the only allowed values',ch10,& 1187 'are 0 or 1 .',ch10,'Action: correct quadquad in your input file.' 1188 ABI_ERROR(message) 1189 end if 1190 1191 !R 1192 1193 anaddb_dtset%ramansr=0 1194 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'ramansr',tread,'INT') 1195 if(tread==1) anaddb_dtset%ramansr=intarr(1) 1196 if(anaddb_dtset%ramansr<0.or.anaddb_dtset%ramansr>2)then 1197 write(message, '(a,i0,5a)' )& 1198 'ramansr is ',anaddb_dtset%ramansr,', but the only allowed values',ch10,& 1199 'are 0, 1 or 2.',ch10,'Action: correct ramansr in your input file.' 1200 ABI_ERROR(message) 1201 end if 1202 1203 anaddb_dtset%relaxat=0 1204 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'relaxat',tread,'INT') 1205 if(tread==1) anaddb_dtset%relaxat=intarr(1) 1206 if(anaddb_dtset%relaxat < 0.or.anaddb_dtset%relaxat > 1)then 1207 write(message, '(a,i0,5a)' )& 1208 'relaxat is ',anaddb_dtset%relaxat,', but the only allowed values',ch10,& 1209 'are 0 or 1.',ch10,'Action: correct relaxat in your input file.' 1210 ABI_ERROR(message) 1211 end if 1212 1213 anaddb_dtset%relaxstr=0 1214 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'relaxstr',tread,'INT') 1215 if(tread==1) anaddb_dtset%relaxstr=intarr(1) 1216 if(anaddb_dtset%relaxstr<0.or.anaddb_dtset%relaxstr>1)then 1217 write(message, '(a,i0,5a)' )& 1218 'relaxstr is ',anaddb_dtset%relaxstr,'but the only allowed values',ch10,& 1219 'are 0 or 1.',ch10,'Action: correct relaxstr in your input file.' 1220 ABI_ERROR(message) 1221 end if 1222 1223 anaddb_dtset%rfmeth=1 1224 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'rfmeth',tread,'INT') 1225 if(tread==1) anaddb_dtset%rfmeth=intarr(1) 1226 if(anaddb_dtset%rfmeth<1.or.anaddb_dtset%rfmeth>2)then 1227 write(message, '(a,i0,5a)' )& 1228 'rfmeth is ',anaddb_dtset%rfmeth,', but the only allowed values',ch10,& 1229 'are 1 or 2.',ch10,'Action: correct rfmeth in your input file.' 1230 ABI_ERROR(message) 1231 end if 1232 1233 anaddb_dtset%rifcsph=zero 1234 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'rifcsph',tread,'DPR') 1235 if(tread==1) anaddb_dtset%rifcsph=dprarr(1) 1236 ! if(anaddb_dtset%rifcsph<-tol12)then 1237 ! write(message, '(a,f10.3,3a)' )& 1238 !& 'rifcsph is ',anaddb_dtset%rifcsph,', which is lower than zero.',ch10,& 1239 !& 'Action: correct rifcsph in your input file.' 1240 ! ABI_ERROR(message) 1241 ! end if 1242 1243 !S 1244 1245 anaddb_dtset%selectz=0 1246 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'selectz',tread,'INT') 1247 if(tread==1) anaddb_dtset%selectz=intarr(1) 1248 if(anaddb_dtset%selectz<0.or.anaddb_dtset%selectz>2)then 1249 write(message, '(a,i0,5a)' )& 1250 'selectz is ',anaddb_dtset%selectz,', but the only allowed values',ch10,& 1251 'are 0, 1 or 2 .',ch10,'Action: correct selectz in your input file.' 1252 ABI_ERROR(message) 1253 end if 1254 1255 anaddb_dtset%symdynmat=1 1256 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'symdynmat',tread,'INT') 1257 if(tread==1) anaddb_dtset%symdynmat=intarr(1) 1258 if(anaddb_dtset%symdynmat/=0.and.anaddb_dtset%symdynmat/=1)then 1259 write(message, '(a,i0,5a)' )& 1260 'symdynmat is ',anaddb_dtset%symdynmat,'. The only allowed values',ch10,& 1261 'are 0, or 1.',ch10,'Action: correct symdynmat in your input file.' 1262 ABI_ERROR(message) 1263 end if 1264 1265 !T 1266 1267 anaddb_dtset%targetpol(:) = 0._dp 1268 call intagm(dprarr,intarr,jdtset,marr,3,string(1:lenstr),'targetpol',tread,'DPR') 1269 if(tread==1) anaddb_dtset%targetpol(1:3) = dprarr(1:3) 1270 1271 !Default is use gaussian integration 1272 anaddb_dtset%telphint = 1 1273 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'telphint',tread,'INT') 1274 if(tread==1) anaddb_dtset%telphint = intarr(1) 1275 if(anaddb_dtset%telphint < 0 .or. anaddb_dtset%telphint > 3) then 1276 write(message, '(a,i0,6a)' )& 1277 'telphint is ',anaddb_dtset%telphint,'. The only allowed values',ch10,& 1278 'are 0 (tetrahedron) or 1 (gaussian) or ','2 (set of bands occupied ep_b_min,ep_b_max) or 3 (Fermi Dirac).',ch10,& 1279 'Action: correct telphint in your input file.' 1280 ABI_ERROR(message) 1281 end if 1282 1283 anaddb_dtset%temperinc=100.0_dp 1284 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'temperinc',tread,'DPR') 1285 if(tread==1) anaddb_dtset%temperinc=dprarr(1) 1286 if(anaddb_dtset%temperinc < zero)then 1287 write(message, '(a,f10.3,3a)' )& 1288 'temperinc is ',anaddb_dtset%temperinc,', which is lower than 0 .',ch10,& 1289 'Action: correct temperinc in your input file.' 1290 ABI_ERROR(message) 1291 end if 1292 1293 anaddb_dtset%tempermin=100.0_dp 1294 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'tempermin',tread,'DPR') 1295 if(tread==1) anaddb_dtset%tempermin=dprarr(1) 1296 if(anaddb_dtset%tempermin<-tol12)then 1297 write(message, '(a,f10.3,3a)' )& 1298 'tempermin is ',anaddb_dtset%tempermin,', which is lower than 0 .',ch10,& 1299 'Action: correct tempermin in your input file.' 1300 ABI_ERROR(message) 1301 end if 1302 1303 anaddb_dtset%thermal_supercell(:,:)=0 1304 marr = 9 1305 ABI_FREE(intarr) 1306 ABI_FREE(dprarr) 1307 ABI_MALLOC(intarr,(marr)) 1308 ABI_MALLOC(dprarr,(marr)) 1309 call intagm(dprarr,intarr,jdtset,marr,9,string(1:lenstr),'thermal_supercell',tread,'INT') 1310 if(tread==1) anaddb_dtset%thermal_supercell(1:3,1:3)=reshape(intarr(1:9),(/3,3/)) 1311 call mati3det(anaddb_dtset%thermal_supercell, idet) 1312 if(sum(abs(anaddb_dtset%thermal_supercell))>0 .and. idet == 0) then 1313 write(message, '(a,9I6,5a)' )& 1314 'thermal_supercell is ',anaddb_dtset%thermal_supercell,', but the matrix must be non singular',ch10,& 1315 'with a non zero determinant.',ch10,'Action: correct thermal_supercell in your input file.' 1316 ABI_ERROR(message) 1317 end if 1318 1319 anaddb_dtset%thmflag=0 1320 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'thmflag',tread,'INT') 1321 if(tread==1) anaddb_dtset%thmflag=intarr(1) 1322 if(anaddb_dtset%thmflag<0.or.anaddb_dtset%thmflag>8)then 1323 write(message, '(a,i0,5a)' )& 1324 'thmflag is ',anaddb_dtset%thmflag,', but the only allowed values',ch10,& 1325 'are between 0 to 8 (included).',ch10,'Action: correct thmflag in your input file.' 1326 ABI_ERROR(message) 1327 end if 1328 1329 anaddb_dtset%thmtol=0.25_dp 1330 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'thmtol',tread,'DPR') 1331 if(tread==1) anaddb_dtset%thmtol=dprarr(1) 1332 if(anaddb_dtset%thmtol<zero)then 1333 write(message, '(a,es14.4,3a)' )& 1334 'thmtol is ',anaddb_dtset%thmtol,', which is lower than 0 .',ch10,& 1335 'Action: correct thmtol in your input file.' 1336 ABI_ERROR(message) 1337 end if 1338 1339 anaddb_dtset%ep_prt_yambo = 0 1340 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'ep_prt_yambo',tread,'INT') 1341 if(tread==1) anaddb_dtset%ep_prt_yambo = intarr(1) 1342 if(anaddb_dtset%ep_prt_yambo< 0 .or. anaddb_dtset%ep_prt_yambo> 1) then 1343 write(message, '(a,i0,5a)' )& 1344 'ep_prt_yambo is ',anaddb_dtset%ep_prt_yambo,', but the only allowed values',ch10,& 1345 'are 0 or 1.',ch10,'Action: correct ep_prt_yambo in your input file.' 1346 ABI_ERROR(message) 1347 end if 1348 1349 !default means _do_ symmetrize the ep coupling matrices over qpoints 1350 anaddb_dtset%symgkq = 1 1351 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'symgkq',tread,'INT') 1352 if(tread==1) anaddb_dtset%symgkq = intarr(1) 1353 if(anaddb_dtset%symgkq< 0 .or. anaddb_dtset%symgkq> 1) then 1354 write(message, '(a,i0,5a)' )& 1355 'symgkq is ',anaddb_dtset%symgkq,', but the only allowed values',ch10,& 1356 'are 0 or 1.',ch10,'Action: correct symgkq in your input file.' 1357 ABI_ERROR(message) 1358 else if (anaddb_dtset%symgkq == 0) then 1359 ABI_WARNING('You have turned off el-ph matrix symmetrization over q. Use at own risk') 1360 end if 1361 1362 !U 1363 1364 anaddb_dtset%use_k_fine = 0 1365 call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'use_k_fine',tread,'INT') 1366 if(tread==1) anaddb_dtset%use_k_fine= intarr(1) 1367 if(anaddb_dtset%use_k_fine /= 1 .and. anaddb_dtset%use_k_fine /= 0) then 1368 write(message, '(a,i0,5a)' )& 1369 'use_k_fine is ',anaddb_dtset%use_k_fine,', but the only allowed values',ch10,& 1370 'are 1 or 0.',ch10,'Action: correct use_k_fine in your input file.' 1371 ABI_ERROR(message) 1372 end if 1373 1374 if(anaddb_dtset%use_k_fine == 1) then 1375 if (sum(anaddb_dtset%kptrlatt) == 0 .or. sum(anaddb_dtset%kptrlatt_fine) == 0 ) then 1376 ABI_ERROR('If a finer k-grid is used, you must specify both kptrlatt and kptrlatt_fine') 1377 end if 1378 end if 1379 1380 1381 !V 1382 anaddb_dtset%vs_qrad_tolkms(:) = zero 1383 call intagm(dprarr,intarr,jdtset,marr,2,string(1:lenstr),'vs_qrad_tolkms',tread,'DPR') 1384 if (tread==1) then 1385 anaddb_dtset%vs_qrad_tolkms(:) = dprarr(1:2) 1386 ABI_CHECK(dprarr(1) >= zero, "vs_qrad must be >= 0") 1387 ABI_CHECK(dprarr(2) > zero, "vs_tolkms must be > zero") 1388 end if 1389 !W 1390 1391 !X 1392 1393 !Y 1394 1395 !Z 1396 1397 !===================================================================== 1398 !end non-dependent variables 1399 !===================================================================== 1400 1401 !======================================================================= 1402 !Read in dependent variables (dependent on dimensions above) 1403 !======================================================================= 1404 1405 !A 1406 1407 ABI_MALLOC(anaddb_dtset%atifc,(natom)) 1408 anaddb_dtset%atifc(:) = 0 1409 if(anaddb_dtset%natifc>=1)then 1410 ! default to 1 for first natifc atoms 1411 anaddb_dtset%atifc(1:anaddb_dtset%natifc)=1 1412 1413 if(anaddb_dtset%natifc>marr)then 1414 marr=anaddb_dtset%natifc 1415 ABI_FREE(intarr) 1416 ABI_FREE(dprarr) 1417 ABI_MALLOC(intarr,(marr)) 1418 ABI_MALLOC(dprarr,(marr)) 1419 end if 1420 call intagm(dprarr,intarr,jdtset,marr,anaddb_dtset%natifc,string(1:lenstr),'atifc',tread,'INT') 1421 if(tread==1) anaddb_dtset%atifc(1:anaddb_dtset%natifc)= intarr(1:anaddb_dtset%natifc) 1422 ! check of whether values of atifc are valid is done in chkin9 1423 end if 1424 1425 !B 1426 1427 !C 1428 1429 !D 1430 1431 !E 1432 1433 !F 1434 1435 !G 1436 1437 !H 1438 1439 !I 1440 1441 ABI_MALLOC(anaddb_dtset%iatfix,(natom)) 1442 anaddb_dtset%iatfix(:) = 0 1443 if ((anaddb_dtset%relaxat == 1).and.(anaddb_dtset%natfix > 0)) then 1444 if(natom > marr)then 1445 marr = natom 1446 ABI_FREE(intarr) 1447 ABI_FREE(dprarr) 1448 ABI_MALLOC(intarr,(marr)) 1449 ABI_MALLOC(dprarr,(marr)) 1450 end if 1451 call intagm(dprarr,intarr,jdtset,marr,anaddb_dtset%natfix,string(1:lenstr),'iatfix',tread,'INT') 1452 if(tread==1) anaddb_dtset%iatfix(1:anaddb_dtset%natfix) = intarr(1:anaddb_dtset%natfix) 1453 end if 1454 !FIXME: need a test on values of iatfix: are they just 1 or 0? 1455 1456 if ((anaddb_dtset%relaxstr == 1).and.(anaddb_dtset%nstrfix > 0)) then 1457 anaddb_dtset%istrfix(:) = 0 1458 call intagm(dprarr,intarr,jdtset,marr,anaddb_dtset%nstrfix,string(1:lenstr),'istrfix',tread,'INT') 1459 if(tread==1) anaddb_dtset%istrfix(1:anaddb_dtset%nstrfix) = intarr(1:anaddb_dtset%nstrfix) 1460 end if 1461 !FIXME: need a test on values of istrfix 1462 1463 if (anaddb_dtset%natprj_bs > 0) then 1464 ABI_MALLOC(anaddb_dtset%iatprj_bs,(anaddb_dtset%natprj_bs)) 1465 if(anaddb_dtset%natprj_bs>marr)then 1466 marr=anaddb_dtset%natprj_bs 1467 ABI_FREE(intarr) 1468 ABI_FREE(dprarr) 1469 ABI_MALLOC(intarr,(marr)) 1470 ABI_MALLOC(dprarr,(marr)) 1471 end if 1472 anaddb_dtset%iatprj_bs(:)=0 1473 call intagm(dprarr,intarr,jdtset,marr,anaddb_dtset%natprj_bs,string(1:lenstr),'iatprj_bs',tread,'INT') 1474 if(tread==1) then 1475 anaddb_dtset%iatprj_bs(1:anaddb_dtset%natprj_bs)=intarr(1:anaddb_dtset%natprj_bs) 1476 else 1477 write(message,'(3a)')& 1478 'natprj_bs is non zero but iatprj_bs is absent ',ch10,& 1479 'Action: specify iatprj_bs in your input file.' 1480 ABI_ERROR(message) 1481 end if 1482 end if 1483 1484 !J 1485 1486 !K 1487 1488 !L 1489 1490 !M 1491 1492 !N 1493 1494 !O 1495 1496 !P 1497 1498 !Q 1499 1500 if (anaddb_dtset%nqshft/=0)then 1501 if(3*anaddb_dtset%nqshft>marr)then 1502 marr=3*anaddb_dtset%nqshft 1503 ABI_FREE(intarr) 1504 ABI_FREE(dprarr) 1505 ABI_MALLOC(intarr,(marr)) 1506 ABI_MALLOC(dprarr,(marr)) 1507 end if 1508 anaddb_dtset%q1shft(:,:)=zero 1509 call intagm(dprarr,intarr,jdtset,marr,3*anaddb_dtset%nqshft, string(1:lenstr),'q1shft',tread,'DPR') 1510 if(tread==1) anaddb_dtset%q1shft(1:3,1:anaddb_dtset%nqshft)=& 1511 & reshape(dprarr(1:3*anaddb_dtset%nqshft),(/3,anaddb_dtset%nqshft/)) 1512 end if 1513 1514 ABI_MALLOC(anaddb_dtset%qph1l,(3,anaddb_dtset%nph1l)) 1515 ABI_MALLOC(anaddb_dtset%qnrml1,(anaddb_dtset%nph1l)) 1516 if (anaddb_dtset%nph1l/=0)then 1517 if(4*anaddb_dtset%nph1l>marr)then 1518 marr=4*anaddb_dtset%nph1l 1519 ABI_FREE(intarr) 1520 ABI_FREE(dprarr) 1521 ABI_MALLOC(intarr,(marr)) 1522 ABI_MALLOC(dprarr,(marr)) 1523 end if 1524 anaddb_dtset%qph1l(:,:)=zero 1525 anaddb_dtset%qnrml1(:)=zero 1526 call intagm(dprarr,intarr,jdtset,marr,4*anaddb_dtset%nph1l,string(1:lenstr),'qph1l',tread,'DPR') 1527 if(tread==1)then 1528 do iph1=1,anaddb_dtset%nph1l 1529 do ii=1,3 1530 anaddb_dtset%qph1l(ii,iph1)=dprarr(ii+(iph1-1)*4) 1531 end do 1532 anaddb_dtset%qnrml1(iph1)=dprarr(4+(iph1-1)*4) 1533 if(abs(anaddb_dtset%qnrml1(iph1))<DDB_QTOL)then 1534 write(message, '(5a)' )& 1535 'The first list of wavevectors ','should not have non-analytical data.',ch10,& 1536 'Action: correct the first list',' of wavevectors in the input file.' 1537 ABI_ERROR(message) 1538 end if 1539 end do 1540 end if 1541 end if 1542 1543 ABI_MALLOC(anaddb_dtset%qph2l,(3,anaddb_dtset%nph2l)) 1544 ABI_MALLOC(anaddb_dtset%qnrml2,(anaddb_dtset%nph2l)) 1545 if (anaddb_dtset%nph2l/=0)then 1546 if(4*anaddb_dtset%nph2l>marr)then 1547 marr=4*anaddb_dtset%nph2l 1548 ABI_FREE(intarr) 1549 ABI_FREE(dprarr) 1550 ABI_MALLOC(intarr,(marr)) 1551 ABI_MALLOC(dprarr,(marr)) 1552 end if 1553 anaddb_dtset%qph2l(:,:)=zero 1554 anaddb_dtset%qnrml2(:)=zero 1555 call intagm(dprarr,intarr,jdtset,marr,4*anaddb_dtset%nph2l,string(1:lenstr),'qph2l',tread,'DPR') 1556 if(tread==1)then 1557 do iph2=1,anaddb_dtset%nph2l 1558 do ii=1,3 1559 anaddb_dtset%qph2l(ii,iph2)=dprarr(ii+(iph2-1)*4) 1560 end do 1561 anaddb_dtset%qnrml2(iph2)=dprarr(4+(iph2-1)*4) 1562 if(abs(anaddb_dtset%qnrml2(iph2))>DDB_QTOL)then 1563 write(message, '(5a)' )& 1564 'The second list of wavevectors',' should have only non-analytical data.',ch10,& 1565 'Action: correct the second list','of wavevectors in the input file.' 1566 ABI_ERROR(message) 1567 end if 1568 end do 1569 end if 1570 end if 1571 1572 if (anaddb_dtset%nqpath > 0) then 1573 ABI_MALLOC(anaddb_dtset%qpath,(3,anaddb_dtset%nqpath)) 1574 if(3*anaddb_dtset%nqpath>marr)then 1575 marr=3*anaddb_dtset%nqpath 1576 ABI_FREE(intarr) 1577 ABI_FREE(dprarr) 1578 ABI_MALLOC(intarr,(marr)) 1579 ABI_MALLOC(dprarr,(marr)) 1580 end if 1581 anaddb_dtset%qpath(:,:)=zero 1582 call intagm(dprarr,intarr,jdtset,marr,3*anaddb_dtset%nqpath,string(1:lenstr),'qpath',tread,'DPR') 1583 if(tread==1) then 1584 anaddb_dtset%qpath(1:3,1:anaddb_dtset%nqpath)= reshape(dprarr(1:3*anaddb_dtset%nqpath),(/3,anaddb_dtset%nqpath/)) 1585 else 1586 write(message,'(3a)')& 1587 'nqpath is non zero but qpath is absent ',ch10,& 1588 'Action: specify qpath in your input file.' 1589 ABI_ERROR(message) 1590 end if 1591 end if 1592 1593 !R 1594 1595 !S 1596 1597 !T 1598 1599 !U 1600 1601 !V 1602 1603 !W 1604 1605 !X 1606 1607 !Y 1608 1609 !Z 1610 1611 !======================================================================= 1612 !Finished reading in variables - deallocate 1613 !======================================================================= 1614 1615 ABI_FREE(dprarr) 1616 ABI_FREE(intarr) 1617 1618 !======================================================================= 1619 !Check consistency of input variables: 1620 !======================================================================= 1621 1622 if (anaddb_dtset%frmin > anaddb_dtset%frmax) then 1623 write(message,'(3a)' )& 1624 'frmax should be higher than frmin',ch10,& 1625 'Action: change frmax and/or frmin in your input file.' 1626 ABI_ERROR(message) 1627 end if 1628 1629 if (anaddb_dtset%nqpath==0 .and. anaddb_dtset%elphflag==1) then 1630 write(message,'(4a)' )& 1631 'elphflag is 1 but no nqpath has been specified','for phonon linewidths',ch10,& 1632 'Action: specify nqpath and qpath(3,nqpath) in your input file.' 1633 ABI_ERROR(message) 1634 end if 1635 1636 if(anaddb_dtset%telphint /= 2 .and. (anaddb_dtset%ep_b_min /= 0 .or. anaddb_dtset%ep_b_max /= 0)) then 1637 write(message, '(a,i0,3a)' )& 1638 'telphint is ',anaddb_dtset%telphint,', but ep_b_min or ep_b_max',ch10,& 1639 'are set /= 1. They will not be used' 1640 call wrtout(std_out,message,'COLL') 1641 ABI_WARNING(message) 1642 1643 else if(anaddb_dtset%telphint == 2 .and. (anaddb_dtset%ep_b_min == 0 .or. anaddb_dtset%ep_b_max == 0)) then 1644 write(message, '(a,i0,4a)' )& 1645 'telphint is ',anaddb_dtset%telphint,', but ep_b_min or ep_b_max',ch10,& 1646 'are not both set. ',ch10,& 1647 'Action: set ep_b_min and ep_b_max in your input file.',ch10 1648 ABI_ERROR(message) 1649 end if 1650 1651 if(anaddb_dtset%thmflag < 3) then 1652 if ((anaddb_dtset%telphint == 0 .or. anaddb_dtset%prtnest == 1 .or. & 1653 anaddb_dtset%prtnest == 2 .or. anaddb_dtset%prtfsurf== 1) .and. sum(anaddb_dtset%kptrlatt) == 0 ) then 1654 write (message, '(3a)') & 1655 'if tetrahedron integration is used, ',& 1656 'or the output of the nesting function/Fermi surface is required, ',& 1657 'you must specify the kptrlatt' 1658 ABI_ERROR(message) 1659 end if 1660 end if 1661 1662 if(anaddb_dtset%prtdos/=0 .and. anaddb_dtset%ifcflag/=1) then 1663 write(message, '(3a)' )& 1664 'ifcflag must be 1 when the calculation of the phonon DOS is required ',ch10,& 1665 'Action: correct ifcflag in your input file.' 1666 ABI_ERROR(message) 1667 end if 1668 1669 if(anaddb_dtset%prtsrlr/=0 .and. anaddb_dtset%ifcflag/=1) then 1670 write(message, '(3a)' )& 1671 'ifcflag must be 1 for the SR/LR decomposition of the phonon frequencies',ch10,& 1672 'Action: correct ifcflag in your input file.' 1673 ABI_ERROR(message) 1674 end if 1675 1676 if (anaddb_dtset%gruns_nddbs /=0 .and. anaddb_dtset%ifcflag /=1) then 1677 ABI_ERROR("ifcflag must be 1 for Gruneisen calculation") 1678 end if 1679 1680 if (anaddb_dtset%vs_qrad_tolkms(1) /= zero .and. anaddb_dtset%ifcflag /=1) then 1681 ABI_ERROR("ifcflag must be 1 to calculate speed of sound") 1682 end if 1683 1684 if(anaddb_dtset%prtdos/=0 .and. sum(abs(anaddb_dtset%ng2qpt(:))) < 3 ) then 1685 write(message, '(3a)' )& 1686 'ng2qpt must be specified when the calculation of the phonon DOS is required ',ch10,& 1687 'Action: correct ng2qpt in your input file.' 1688 ABI_ERROR(message) 1689 end if 1690 1691 if (anaddb_dtset%ifltransport /= 0 .and. anaddb_dtset%ep_keepbands /= 1) then 1692 write(message, '(3a)' )& 1693 'Band dependency of electron phonon matrix elements must be kept for transport ',ch10,& 1694 'Action: set ep_keepbands to 1 in your input file.' 1695 ABI_ERROR(message) 1696 end if 1697 1698 if (anaddb_dtset%ifltransport > 1 .and. sum(abs(anaddb_dtset%kptrlatt)) == 0) then 1699 write(message, '(3a)' )& 1700 'For inelastic transport or electron lifetime calculations you must specify kprtlatt ',ch10,& 1701 'Action: copy kptrlatt from your abinit GS file to your anaddb input file.' 1702 ABI_ERROR(message) 1703 end if 1704 1705 !FIXME: add check that if freeze_displ /= 0 then you need to be doing ifc and phonon interpolation 1706 1707 if (anaddb_dtset%ifcflag > 0 .and. sum(abs(anaddb_dtset%ngqpt)) == 0) then 1708 write(message, '(3a)' )& 1709 'if you want interatomic force constant output, anaddb needs ngqpt input variable ',ch10,& 1710 'Action: set ngqpt in your input file.' 1711 ABI_ERROR(message) 1712 end if 1713 1714 !check that q-grid refinement is a divisor of ngqpt in each direction 1715 if(any(anaddb_dtset%qrefine(1:3) > 1) .and. & 1716 any(abs(dmod(dble(anaddb_dtset%ngqpt(1:3))/dble(anaddb_dtset%qrefine(1:3)),one)) > tol10) ) then 1717 write(message, '(a,3i10,a,a,a,3i8,a,a)' )& 1718 'qrefine is',anaddb_dtset%qrefine(1:3),' The only allowed values',ch10,& 1719 'are integers which are divisors of the ngqpt grid', anaddb_dtset%ngqpt(1:3),ch10,& 1720 'Action: correct qrefine in your input file.' 1721 ABI_ERROR(message) 1722 end if 1723 1724 !check that fermie and nelect are not both specified 1725 if(abs(anaddb_dtset%elph_fermie) > tol10 .and. abs(anaddb_dtset%ep_extrael) > tol10) then 1726 write(message, '(a,E10.2,a,E10.2,a,a,a)' )& 1727 'elph_fermie (',anaddb_dtset%elph_fermie,') and ep_extrael (',anaddb_dtset%ep_extrael, '), may not both be non 0',ch10,& 1728 'Action: remove one of the two in your input file.' 1729 ABI_ERROR(message) 1730 end if 1731 1732 ! Check for possible typos. 1733 call anaddb_chkvars(string) 1734 1735 end subroutine invars9
m_anaddb_dataset/outvars_anaddb [ Functions ]
[ Top ] [ m_anaddb_dataset ] [ Functions ]
NAME
outvars_anaddb
FUNCTION
Open input file for the anaddb code, then echoes the input information.
INPUTS
anaddb_dtset= (derived datatype) contains all the input variables nunit=unit number for input or output
OUTPUT
(only writing)
NOTES
Should be executed by one processor only.
PARENTS
anaddb
CHILDREN
chkvars_in_string,inupper
SOURCE
1767 subroutine outvars_anaddb (anaddb_dtset,nunit) 1768 1769 !Arguments ------------------------------- 1770 !scalars 1771 integer,intent(in) :: nunit 1772 type(anaddb_dataset_type),intent(in) :: anaddb_dtset 1773 1774 !Local variables ------------------------- 1775 !scalars 1776 integer :: ii,iph1,iph2,iqpt,iqshft 1777 1778 !********************************************************************* 1779 1780 !Write the heading 1781 write(nunit,'(a,80a,a)') ch10,('=',ii=1,80),ch10 1782 write(nunit, '(2a)' )' -outvars_anaddb: echo values of input variables ----------------------',ch10 1783 1784 !The flags 1785 if (anaddb_dtset%dieflag/=0 .or. anaddb_dtset%ifcflag/=0 .or. & 1786 anaddb_dtset%flexoflag/=0 .or. & 1787 anaddb_dtset%nlflag/=0 .or. anaddb_dtset%thmflag/=0 .or. & 1788 anaddb_dtset%elaflag/=0 .or. anaddb_dtset%elphflag/=0 .or. & 1789 anaddb_dtset%polflag/=0 .or. anaddb_dtset%instrflag/=0 .or. & 1790 anaddb_dtset%piezoflag/=0) then 1791 write(nunit,'(a)')' Flags :' 1792 if(anaddb_dtset%dieflag/=0)write(nunit,'(3x,a9,3i10)')' dieflag',anaddb_dtset%dieflag 1793 if(anaddb_dtset%flexoflag/=0)write(nunit,'(3x,a9,3i10)')'flexoflag',anaddb_dtset%flexoflag 1794 if(anaddb_dtset%ifcflag/=0)write(nunit,'(3x,a9,3i10)')' ifcflag',anaddb_dtset%ifcflag 1795 if(anaddb_dtset%nlflag/=0)write(nunit,'(3x,a9,3i10)')' nlflag',anaddb_dtset%nlflag 1796 if(anaddb_dtset%thmflag/=0)write(nunit,'(3x,a9,3i10)')' thmflag',anaddb_dtset%thmflag 1797 if(anaddb_dtset%elaflag/=0)write(nunit,'(3x,a9,3i10)')' elaflag',anaddb_dtset%elaflag 1798 if(anaddb_dtset%elphflag/=0)write(nunit,'(3x,a9,3i10)')' elphflag',anaddb_dtset%elphflag 1799 if(anaddb_dtset%polflag/=0)write(nunit,'(3x,a9,3i10)')' polflag',anaddb_dtset%polflag 1800 if(anaddb_dtset%instrflag/=0)write(nunit,'(3x,a9,3i10)')'instrflag',anaddb_dtset%instrflag 1801 if(anaddb_dtset%piezoflag/=0)write(nunit,'(3x,a9,3i10)')'piezoflag',anaddb_dtset%piezoflag 1802 end if 1803 1804 !Write the general information 1805 if (anaddb_dtset%rfmeth/=1 .or. & 1806 anaddb_dtset%enunit/=0 .or. & 1807 anaddb_dtset%eivec/=0 .or. & 1808 anaddb_dtset%asr/=0 .or. & 1809 anaddb_dtset%chneut/=0 .or. & 1810 anaddb_dtset%selectz/=0 .or. anaddb_dtset%symdynmat/=1) then 1811 write(nunit,'(a)')' Miscellaneous information :' 1812 if(anaddb_dtset%rfmeth/=1)write(nunit,'(3x,a9,3i10)')' rfmeth',anaddb_dtset%rfmeth 1813 if(anaddb_dtset%enunit/=0)write(nunit,'(3x,a9,3i10)')' enunit',anaddb_dtset%enunit 1814 if(anaddb_dtset%eivec/=0) write(nunit,'(3x,a9,3i10)')' eivec',anaddb_dtset%eivec 1815 if(anaddb_dtset%asr/=0) write(nunit,'(3x,a9,3i10)')' asr',anaddb_dtset%asr 1816 if(anaddb_dtset%chneut/=1)write(nunit,'(3x,a9,3i10)')' chneut',anaddb_dtset%chneut 1817 if(anaddb_dtset%selectz/=0)write(nunit,'(3x,a9,3i10)')' selectz',anaddb_dtset%selectz 1818 if(anaddb_dtset%symdynmat/=1)write(nunit,'(3x,a9,3i10)')'symdynmat',anaddb_dtset%symdynmat 1819 end if 1820 if(anaddb_dtset%prtvol/=0) write(nunit,'(3x,a9,i10)')' prtvol',anaddb_dtset%prtvol 1821 1822 !Frequency information 1823 if(anaddb_dtset%dieflag==1)then 1824 write(nunit,'(a)')' Frequency information :' 1825 write(nunit,'(3x,a9,3i10)')' nfreq',anaddb_dtset%nfreq 1826 write(nunit,'(3x,a9,7x,3es16.8)')' frmin',anaddb_dtset%frmin 1827 write(nunit,'(3x,a9,7x,3es16.8)')' frmax',anaddb_dtset%frmax 1828 end if 1829 1830 !For interatomic force constant information 1831 if(anaddb_dtset%ifcflag/=0)then 1832 write(nunit,'(a)')' Interatomic Force Constants Inputs :' 1833 write(nunit,'(3x,a9,3i10)')' dipdip',anaddb_dtset%dipdip 1834 write(nunit,'(3x,a9,3i10)')' dipquad',anaddb_dtset%dipquad 1835 write(nunit,'(3x,a9,3i10)')' quadquad',anaddb_dtset%quadquad 1836 if(anaddb_dtset%nsphere/=0)write(nunit,'(3x,a9,3i10)')' nsphere',anaddb_dtset%nsphere 1837 if(abs(anaddb_dtset%rifcsph)>tol10)write(nunit,'(3x,a9,E16.6)')' nsphere',anaddb_dtset%rifcsph 1838 write(nunit,'(3x,a9,3i10)')' ifcana',anaddb_dtset%ifcana 1839 write(nunit,'(3x,a9,3i10)')' ifcout',anaddb_dtset%ifcout 1840 if(anaddb_dtset%natifc>=1)then 1841 write(nunit,'(3x,a9,3i10)')' natifc',anaddb_dtset%natifc 1842 write(nunit,'(3x,a9,8i10)')' atifc',(anaddb_dtset%atifc(ii),ii=1,anaddb_dtset%natifc) 1843 end if 1844 write(nunit,'(a)')' Description of grid 1 :' 1845 write(nunit,'(3x,a9,3i10)')' brav',anaddb_dtset%brav 1846 write(nunit,'(3x,a9,3i10)')' ngqpt',anaddb_dtset%ngqpt(1:3) 1847 write(nunit,'(3x,a9,3i10)')' nqshft',anaddb_dtset%nqshft 1848 if (anaddb_dtset%nqshft/=0)then 1849 write(nunit,'(3x,a9)')' q1shft' 1850 do iqshft=1,anaddb_dtset%nqshft 1851 write(nunit,'(19x,4es16.8)') (anaddb_dtset%q1shft(ii,iqshft),ii=1,3) 1852 end do 1853 end if 1854 if (any(anaddb_dtset%qrefine(:) > 1)) then 1855 write(nunit,'(3x,a9,3i10)')' qrefine', anaddb_dtset%qrefine 1856 end if 1857 ! Speed of sound 1858 if (anaddb_dtset%vs_qrad_tolkms(1) > zero) then 1859 write(nunit,'(a,2es16.8)')"vs_qrad_tolkms", (anaddb_dtset%vs_qrad_tolkms(:)) 1860 end if 1861 end if 1862 1863 !Phonon density of states with gaussian method 1864 if(anaddb_dtset%prtdos/=0)then 1865 write(nunit,'(a)')' Phonon DOS information :' 1866 write(nunit,'(3x,a9,es16.8)')'dosdeltae',anaddb_dtset%dosdeltae 1867 write(nunit,'(3x,a9,es16.8)')' dossmear',anaddb_dtset%dossmear 1868 end if 1869 1870 !Thermal information 1871 if(anaddb_dtset%thmflag/=0)then 1872 write(nunit,'(a)')' Thermal information :' 1873 write(nunit,'(3x,a9,3i10)')' nchan',anaddb_dtset%nchan 1874 write(nunit,'(3x,a9,3i10)')' nwchan',anaddb_dtset%nwchan 1875 write(nunit,'(3x,a9,7x,3es16.8)')' dostol',anaddb_dtset%dostol 1876 write(nunit,'(3x,a9,7x,3es16.8)')' thmtol',anaddb_dtset%thmtol 1877 write(nunit,'(3x,a9,3i10)')' ntemper',anaddb_dtset%ntemper 1878 write(nunit,'(3x,a9,7x,3es16.8)')'temperinc',anaddb_dtset%temperinc 1879 write(nunit,'(3x,a9,7x,3es16.8)')'tempermin',anaddb_dtset%tempermin 1880 endif 1881 1882 !Grid 2 description 1883 if(anaddb_dtset%thmflag/=0 .or. anaddb_dtset%prtdos/=0)then 1884 write(nunit,'(a)')' Description of grid 2 (Fourier interp. or BZ sampling):' 1885 write(nunit,'(3x,a9,3i10)')' ng2qpt',anaddb_dtset%ng2qpt(1:3) 1886 write(nunit,'(3x,a9,3i10)')' ngrids',anaddb_dtset%ngrids 1887 write(nunit,'(3x,a9,7x,3es16.8)')' q2shft',anaddb_dtset%q2shft(1:3) 1888 end if 1889 1890 !Non-linear response information 1891 if (anaddb_dtset%nlflag /= 0) then 1892 write(nunit,'(a)')' Non-linear response information :' 1893 write(nunit,'(3x,a9,i10)') ' alphon',anaddb_dtset%alphon 1894 write(nunit,'(3x,a9,3i10)')' prtmbm',anaddb_dtset%prtmbm 1895 write(nunit,'(3x,a9,3i10)')' ramansr',anaddb_dtset%ramansr 1896 end if 1897 1898 !Structural relaxation at fixed polarization 1899 if (anaddb_dtset%polflag /= 0) then 1900 write(nunit,'(a)')' Relaxation at fixed polarization :' 1901 if (anaddb_dtset%relaxat == 1) then 1902 write(nunit,'(3x,a9,i10)') ' relaxat',anaddb_dtset%relaxat 1903 end if 1904 if (anaddb_dtset%relaxstr == 1) then 1905 write(nunit,'(a12,i10)') ' relaxstr',anaddb_dtset%relaxstr 1906 end if 1907 end if 1908 1909 !Elphon information 1910 if (anaddb_dtset%elphflag /= 0) then 1911 write(nunit,'(a)')' Elphon calculation will be carried out' 1912 write(nunit,'(a12,E16.6)') 'elphsmear', anaddb_dtset%elphsmear 1913 write(nunit,'(a12,E16.6)') 'a2fsmear', anaddb_dtset%a2fsmear 1914 write(nunit,'(a12,E16.6)') 'mustar', anaddb_dtset%mustar 1915 write(nunit,'(a12,i10)') 'nqpath', anaddb_dtset%nqpath 1916 write(nunit,'(a12)') 'qpath' 1917 do iqpt=1,anaddb_dtset%nqpath 1918 write(nunit,'(12x,3(E16.6,1x))') anaddb_dtset%qpath(:,iqpt) 1919 end do 1920 write(nunit,'(a12,i10)') 'telphint', anaddb_dtset%telphint 1921 if (anaddb_dtset%telphint == 0) then 1922 write(nunit,'(a)') ' Tetrahedron integration for elphon' 1923 else if (anaddb_dtset%telphint == 1) then 1924 write(nunit,'(a)') ' Smeared weight integration for elphon' 1925 else if (anaddb_dtset%telphint == 2) then 1926 write(nunit,'(a)') ' Band filtered integration for elphon' 1927 end if 1928 if (abs(anaddb_dtset%elph_fermie) > tol10) then 1929 write(nunit,'(a12,E16.6)') 'elph_fermie', anaddb_dtset%elph_fermie 1930 end if 1931 if (anaddb_dtset%ep_extrael /= 0) then 1932 if (abs(anaddb_dtset%ep_extrael) > 1.0d2) then 1933 write(nunit,'(a,E20.12)')' Doping set by the user is (negative for el doping) :',anaddb_dtset%ep_extrael 1934 else 1935 write(nunit,'(a,E16.6)') 'Elphon: extra electrons per unit cell = ', anaddb_dtset%ep_extrael 1936 end if 1937 end if 1938 if (anaddb_dtset%ep_nspline /= 20) then 1939 write(nunit,'(a,I8)') 'Elphon: scale factor for spline interpolation in RTA = ', anaddb_dtset%ep_nspline 1940 end if 1941 if (anaddb_dtset%band_gap < 10.0d0) then 1942 write(nunit,'(a,E16.6)') 'Elphon: set band gap to (in eV) = ', anaddb_dtset%band_gap 1943 end if 1944 1945 if (sum(abs(anaddb_dtset%kptrlatt)) > 0) then 1946 write(nunit,'(a12,3(3(i3,1x),2x))' ) 'kptrlatt',reshape( anaddb_dtset%kptrlatt(:,:), (/9/) ) 1947 end if 1948 1949 if (sum(abs(anaddb_dtset%kptrlatt_fine)) > 0) then 1950 write(nunit,'(a12,3(3(i3,1x),2x))' ) 'kptrlatt_fine ',reshape( anaddb_dtset%kptrlatt_fine(:,:), (/9/) ) 1951 end if 1952 1953 if (anaddb_dtset%ep_keepbands == 1) then 1954 write(nunit, '(a)') ' Will keep band dependency in gkk in memory.' 1955 write(nunit, '(a)') ' WARNING: the memory requirements will be multiplied by nbands**2 !!!' 1956 end if 1957 1958 if (anaddb_dtset%ep_scalprod == 1) then 1959 write(nunit, '(a)') ' scalar product will be performed when assembling the gamma matrices.' 1960 write(nunit, '(a)') ' WARNING: with this option you can not distinguish which ' 1961 write(nunit, '(a)') ' linewidth comes from which phonon mode !!!' 1962 end if 1963 1964 if (anaddb_dtset%prtbltztrp== 1) write(nunit, '(a)') ' Will output input files for BoltzTraP' 1965 if (anaddb_dtset%prtfsurf == 1) write(nunit, '(a)') ' Will output fermi surface in XCrysDen format' 1966 if (anaddb_dtset%prt_ifc == 1) write(nunit, '(a)') ' Will output real space IFC in AI2PS and TDEP format' 1967 if (anaddb_dtset%prtnest == 1) write(nunit, '(a)') ' Will output nesting factor' 1968 1969 if (anaddb_dtset%ifltransport == 1) then 1970 write(nunit, '(a)') ' Will perform transport calculation in elphon to get' 1971 write(nunit, '(a,a)') ' resistivity and thermal conductivity as a function of T',ch10 1972 write(nunit, '(a,es16.6,a)' ) ' Minimum temperature for transport outputs: ', anaddb_dtset%tempermin, ' K' 1973 write(nunit, '(a,es16.6,a)' ) ' Maximum temperature for transport outputs: ', & 1974 anaddb_dtset%tempermin+anaddb_dtset%temperinc*anaddb_dtset%ntemper, ' K' 1975 write(nunit, '(a,i6)' ) ' Number of temperature points for transport outputs: ', anaddb_dtset%ntemper 1976 write(nunit, '(a)' ) 1977 end if 1978 1979 if (anaddb_dtset%gkqwrite == 1) then 1980 write(nunit,'(a,a)' ) 'Gkk matrix elements on input grid of ',& 1981 'qpoints will be written to disk. File gkqfile must be absent.' 1982 end if 1983 if (anaddb_dtset%gkk_rptwrite == 1) then 1984 write(nunit,'(a,a)' ) 'Gkk matrix elements in real space ',& 1985 'will be written to disk. File gkk_rpt_file must be absent.' 1986 end if 1987 if (anaddb_dtset%gkk2write == 1) then 1988 write(nunit,'(a,a)' ) 'Full grid gkk matrix elements ',& 1989 'will be written to disk. File gkk2file must be absent.' 1990 end if 1991 end if 1992 1993 if (anaddb_dtset%gruns_nddbs /= 0) then 1994 write(nunit,'(a)' ) "Will compute Gruneisen parameters with finite difference method. DDB files:" 1995 do ii=1,anaddb_dtset%gruns_nddbs 1996 write(nunit, "(2a)")" ",trim(anaddb_dtset%gruns_ddbs(ii)) 1997 end do 1998 end if 1999 2000 !List of vector 1 (reduced coordinates) 2001 if(anaddb_dtset%nph1l/=0)then 2002 write(nunit,'(a)')' First list of wavevector (reduced coord.) :' 2003 write(nunit,'(3x,a9,3i10)')' nph1l',anaddb_dtset%nph1l 2004 write(nunit,'(3x,a9)')' qph1l' 2005 do iph1=1,anaddb_dtset%nph1l 2006 write(nunit,'(19x,3es16.8,2x,es11.3)') & 2007 (anaddb_dtset%qph1l(ii,iph1),ii=1,3),anaddb_dtset%qnrml1(iph1) 2008 end do 2009 end if 2010 2011 !List of vector 2 (cartesian coordinates) 2012 if(anaddb_dtset%nph2l/=0)then 2013 write(nunit,'(a)')' Second list of wavevector (cart. coord.) :' 2014 write(nunit,'(3x,a9,3i10)')' nph2l',anaddb_dtset%nph2l 2015 write(nunit,'(3x,a9)')' qph2l' 2016 do iph2=1,anaddb_dtset%nph2l 2017 write(nunit,'(19x,3es16.8,2x,es11.3)') (anaddb_dtset%qph2l(ii,iph2),ii=1,3),anaddb_dtset%qnrml2(iph2) 2018 end do 2019 end if 2020 2021 !phonon frozen in supercell 2022 if (abs(anaddb_dtset%freeze_displ) > tol10) then 2023 write(nunit,'(a)') 'Phonon displacements will be output, frozen into supercells' 2024 write(nunit,'(a,E20.10)') ' Chosen amplitude of frozen displacements = ', anaddb_dtset%freeze_displ 2025 end if 2026 2027 !atom projected bs files 2028 if (abs(anaddb_dtset%natprj_bs) > 0) then 2029 write(nunit,'(a)') 'Phonon band structure files, with atomic projections, will be output ' 2030 write(nunit,'(a)') ' Chosen atoms for projection = ' 2031 write(nunit,'(10I6)') anaddb_dtset%iatprj_bs 2032 end if 2033 2034 write(nunit,'(a,80a,a)') ch10,('=',ii=1,80),ch10 2035 2036 end subroutine outvars_anaddb