The Elk Code
 
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Variables
modmain Module Reference

Variables

real(8), dimension(3, 3) avec
 
real(8), dimension(3, 3) avec0
 
real(8), dimension(3, 3) davec
 
real(8), dimension(3, 3) ainv
 
real(8), dimension(3, 3) bvec
 
real(8), dimension(3, 3) bvec0
 
real(8), dimension(3, 3) binv
 
real(8), dimension(3, 3) binv0
 
real(8) omega
 
real(8) omega0
 
real(8) omegabz
 
real(8) epslat
 
integer, parameter maxspecies =8
 
integer, parameter maxatoms =200
 
integer nspecies
 
integer, dimension(maxspecies) natoms
 
integer, dimension(maxspecies) natoms0
 
integer natmmax
 
integer natmtot
 
integer natmtot0
 
integer, dimension(maxatoms, maxspecies) idxas
 
integer, dimension(maxatoms *maxspecies) idxis
 
integer, dimension(maxatoms *maxspecies) idxis0
 
integer, dimension(maxatoms *maxspecies) idxia
 
logical molecule
 
logical primcell
 
logical primcell0
 
real(8), dimension(3, maxatoms, maxspecies) atposl
 
real(8), dimension(3, maxatoms, maxspecies) atposl0
 
real(8), dimension(3, maxatoms, maxspecies) datposl
 
real(8), dimension(3, maxatoms, maxspecies) atposc
 
real(8), dimension(3, maxatoms, maxspecies) atposc0
 
real(8) rndatposc
 
logical tatdisp =.false.
 
logical trdatdv
 
real(8), dimension(3, 0:1, maxatoms, maxspecies) atdvc
 
real(8) atdfc
 
character(256) sppath
 
character(256), dimension(maxspecies) spfname
 
character(64), dimension(maxspecies) spname
 
character(64), dimension(maxspecies) spsymb
 
real(8), dimension(maxspecies) spzn
 
logical ptnucl
 
real(8), dimension(maxspecies) rnucl
 
real(8), dimension(maxspecies) volnucl
 
integer, dimension(maxspecies) nrnucl
 
real(8), dimension(maxspecies) rtmsn
 
real(8), dimension(maxspecies) voltmsn
 
integer, dimension(maxspecies) nrtmsn
 
real(8), dimension(:,:), allocatable vcln
 
real(8), dimension(maxspecies) spze
 
real(8), dimension(maxspecies) spmass
 
real(8), dimension(maxspecies) rminsp
 
real(8), dimension(maxspecies) rmaxsp
 
integer, dimension(maxspecies) nrsp
 
integer nrspmax
 
integer, parameter maxstsp =40
 
integer, dimension(maxspecies) nstsp
 
integer nstspmax
 
real(8) ecvcut
 
real(8) esccut
 
integer, dimension(maxstsp, maxspecies) nsp
 
integer, dimension(maxstsp, maxspecies) lsp
 
integer, dimension(maxstsp, maxspecies) ksp
 
logical, dimension(maxstsp, maxspecies) spcore
 
integer nstcr
 
real(8), dimension(maxstsp, maxspecies) evalsp
 
real(8), dimension(maxstsp, maxspecies) occsp
 
real(8), dimension(:,:), allocatable rsp
 
real(8), dimension(:,:), allocatable rhosp
 
real(8), dimension(:,:), allocatable vrsp
 
integer, dimension(3) xctsp
 
real(8) nrmtscf
 
real(8) dnrmtscf
 
integer, dimension(maxspecies) nrmt
 
integer nrmtmax
 
real(8) rmtscf
 
integer mrmtav
 
real(8) rmtall
 
real(8) rmtdelta
 
real(8), dimension(maxspecies) rmt
 
real(8), dimension(maxspecies) rmt0
 
logical trmt0
 
real(8), dimension(:,:), allocatable rmtl
 
real(8) omegamt
 
integer lradstp
 
integer, dimension(maxspecies) nrcmt
 
integer nrcmtmax
 
real(8), dimension(:,:), allocatable rcmt
 
real(8), dimension(:,:,:), allocatable rlmt
 
real(8), dimension(:,:,:), allocatable rlcmt
 
real(8), dimension(:,:), allocatable wr2mt
 
real(8), dimension(:,:,:), allocatable wprmt
 
real(8), dimension(:,:,:), allocatable wcrmt
 
real(8), dimension(:,:), allocatable wr2cmt
 
real(8), dimension(:,:,:), allocatable wprcmt
 
real(8), dimension(:,:,:), allocatable wcrcmt
 
integer, parameter maxlapw =30
 
integer lmaxapw
 
integer dlmaxapw
 
integer lmmaxapw
 
integer lmaxo
 
integer dlmaxo
 
integer lmmaxo
 
integer lmaxi
 
integer lmaxi0
 
integer lmmaxi
 
real(8) fracinr
 
integer, dimension(maxspecies) nrmti
 
integer, dimension(maxspecies) nrcmti
 
integer, dimension(maxspecies) npmti
 
integer, dimension(maxspecies) npmt
 
integer, dimension(maxspecies) npcmti
 
integer, dimension(maxspecies) npcmt
 
integer npmtmax
 
integer npcmtmax
 
integer npcmttot
 
integer, dimension(:), allocatable ipcmt
 
integer msmgmt
 
logical spinpol
 
logical spinpol0
 
logical spinorb
 
logical spinorb0
 
real(8) socscf
 
logical bforb
 
logical bfdmag
 
integer ndmag
 
logical ncmag
 
logical cmagz
 
logical cmagz0
 
integer fsmtype
 
integer fsmtype0
 
real(8), dimension(3) momfix
 
real(8), dimension(3) momfix0
 
real(8), dimension(3) dmomfix
 
real(8) momfixm
 
real(8), dimension(3) bfsmc
 
real(8), dimension(3, maxatoms, maxspecies) mommtfix
 
real(8), dimension(3, maxatoms, maxspecies) mommtfix0
 
real(8), dimension(maxatoms, maxspecies) mommtfixm
 
real(8), dimension(:,:), allocatable bfsmcmt
 
real(8) taufsm
 
integer nspinor
 
real(8), dimension(3) bfieldc
 
real(8), dimension(3) bfieldc0
 
real(8), dimension(3) bfieldc00
 
real(8), dimension(3) dbfieldc0
 
real(8), dimension(3, maxatoms, maxspecies) bfcmt
 
real(8), dimension(3, maxatoms, maxspecies) bfcmt0
 
real(8), dimension(3, maxatoms, maxspecies) bfcmt00
 
real(8) rndbfcmt
 
real(8) reducebf
 
real(8) reducebf0
 
real(8) deltabf
 
logical spinsprl
 
logical spinsprl0
 
logical ssdph
 
complex(8), dimension(:), allocatable zqss
 
integer nspnfv
 
integer, dimension(2) jspnfv
 
real(8), dimension(3) vqlss
 
real(8), dimension(3) dvqlss
 
real(8), dimension(3) vqcss
 
integer iqss
 
integer nscss
 
integer npmae0
 
integer npmae
 
real(8), dimension(:,:), allocatable tpmae
 
logical tefield
 
real(8), dimension(3) efieldc
 
real(8), dimension(3) efieldl
 
real(8), dimension(:,:), allocatable efcmt
 
real(8) dmaxefc
 
real(8) vmaxefc
 
logical tafield
 
real(8), dimension(3) afieldc
 
real(8), dimension(3) afieldc0
 
real(8), dimension(3) dafieldc
 
real(8), dimension(3) afieldl
 
logical tafsp
 
real(8), dimension(3, 3) afspc
 
real(8), dimension(3, 3) dafspc
 
integer symtype
 
integer nsymlat
 
integer, dimension(3, 3, 48) symlat
 
integer, dimension(48) symlatd
 
integer, dimension(48) isymlat
 
real(8), dimension(3, 3, 48) symlatc
 
logical tshift
 
logical tshift0
 
logical tsyminv
 
integer, parameter maxsymcrys =192
 
integer nsymcrys
 
real(8), dimension(3, maxsymcrys) vtlsymc
 
real(8), dimension(3, maxsymcrys) vtcsymc
 
logical, dimension(maxsymcrys) tv0symc
 
integer, dimension(maxsymcrys) lsplsymc
 
integer, dimension(maxsymcrys) lspnsymc
 
integer, dimension(:,:,:), allocatable ieqatom
 
logical, dimension(:,:,:), allocatable eqatoms
 
logical, dimension(:,:), allocatable tfeqat
 
integer, dimension(:), allocatable nsymsite
 
integer, dimension(:,:), allocatable lsplsyms
 
integer, dimension(:,:), allocatable lspnsyms
 
real(8) gmaxvr
 
real(8) dgmaxvr
 
integer, dimension(3) ngridg
 
integer, dimension(3) ngridg0
 
integer, dimension(3) ngdgc
 
integer ngtot
 
integer ngtot0
 
integer ngtc
 
integer, dimension(2, 3) intgv
 
integer ngvec
 
integer ngvc
 
integer, dimension(:,:), allocatable ivg
 
integer, dimension(:,:), allocatable ivg0
 
integer, dimension(:,:,:), allocatable ivgig
 
integer npfftg
 
integer, dimension(:), allocatable igfft
 
integer, dimension(:), allocatable igfft0
 
integer npfftgc
 
integer, dimension(:), allocatable igfc
 
integer nfgrz
 
integer nfgrzc
 
integer, dimension(:), allocatable igrzf
 
integer, dimension(:), allocatable igrzfc
 
real(8), dimension(:,:), allocatable vgc
 
real(8), dimension(:), allocatable gc
 
real(8), dimension(:), allocatable gclg
 
real(8), dimension(:,:,:), allocatable jlgrmt
 
complex(8), dimension(:,:), allocatable ylmg
 
complex(8), dimension(:,:), allocatable sfacg
 
real(8), dimension(:,:), allocatable ffacg
 
complex(8), dimension(:), allocatable cfunig
 
real(8), dimension(:), allocatable cfunir
 
real(8), dimension(:), allocatable cfrc
 
logical autokpt
 
logical autokpt0
 
real(8) radkpt
 
integer, dimension(3) ngridk
 
integer, dimension(3) ngridk0
 
integer, dimension(3) dngridk
 
real(8), dimension(3) vkloff
 
real(8), dimension(3) vkloff0
 
integer reducek
 
integer reducek0
 
integer nsymkpt
 
integer, dimension(3, 3, 48) symkpt
 
integer nkpt
 
integer nkptnr
 
integer, dimension(:,:), allocatable ivk
 
integer, dimension(:,:,:), allocatable ivkik
 
integer, dimension(:,:,:), allocatable ivkiknr
 
real(8), dimension(:,:), allocatable vkl
 
real(8), dimension(:,:), allocatable vkc
 
real(8), dimension(:), allocatable wkpt
 
real(8) wkptnr
 
real(8), dimension(3) vklem
 
real(8) deltaem
 
integer ndspem
 
integer nkspolar
 
integer isgkmax
 
real(8) rgkmax
 
real(8) drgkmax
 
real(8) gkmax
 
integer, dimension(:,:), allocatable ngk
 
integer ngkmax
 
integer, dimension(:,:,:), allocatable igkig
 
real(8), dimension(:,:,:,:), allocatable vgkl
 
real(8), dimension(:,:,:,:), allocatable vgkc
 
real(8), dimension(:,:,:), allocatable gkc
 
complex(8), dimension(:,:,:,:), allocatable sfacgk
 
integer, dimension(3) ngridq
 
integer, dimension(2, 3) intq
 
integer reduceq
 
integer nsymqpt
 
integer, dimension(3, 3, 48) symqpt
 
integer nqpt
 
integer nqptnr
 
integer, dimension(:,:), allocatable ivq
 
integer, dimension(:,:,:), allocatable ivqiq
 
integer, dimension(:,:,:), allocatable ivqiqnr
 
integer npfftq
 
integer, dimension(:), allocatable iqfft
 
integer nfqrz
 
integer, dimension(:), allocatable ifqrz
 
integer, dimension(:), allocatable iqrzf
 
real(8), dimension(:,:), allocatable vql
 
real(8), dimension(:,:), allocatable vqc
 
real(8), dimension(:), allocatable wqpt
 
real(8) wqptnr
 
real(8), dimension(:), allocatable gclq
 
logical t0gclq0
 
logical trotsht =.false.
 
real(8), dimension(3, 3) rotsht
 
real(8), dimension(:,:), allocatable rbshti
 
real(8), dimension(:,:), allocatable rfshti
 
real(8), dimension(:,:), allocatable rbshto
 
real(8), dimension(:,:), allocatable rfshto
 
complex(8), dimension(:,:), allocatable zbshti
 
complex(8), dimension(:,:), allocatable zfshti
 
complex(8), dimension(:,:), allocatable zbshto
 
complex(8), dimension(:,:), allocatable zfshto
 
complex(4), dimension(:,:), allocatable cbshti
 
complex(4), dimension(:,:), allocatable cfshti
 
complex(4), dimension(:,:), allocatable cbshto
 
complex(4), dimension(:,:), allocatable cfshto
 
integer, dimension(3) xctype
 
character(264) xcdescr
 
integer xcspin
 
integer xcgrad
 
real(8) dncgga
 
integer, dimension(3) ktype
 
character(264) kdescr
 
integer kgrad
 
real(8), dimension(:), allocatable, target rhmg
 
real(8), dimension(:,:), pointer, contiguous rhomt
 
real(8), dimension(:), pointer, contiguous rhoir
 
real(8), dimension(:,:,:), pointer, contiguous magmt
 
real(8), dimension(:,:), pointer, contiguous magir
 
logical trhonorm
 
logical tjr
 
logical tjr0
 
real(8), dimension(:,:,:), allocatable jrmt
 
real(8), dimension(:,:), allocatable jrir
 
real(8), dimension(:,:), allocatable vclmt
 
real(8), dimension(:), allocatable vclir
 
integer npsd
 
integer lnpsd
 
real(8), dimension(:,:), allocatable exmt
 
real(8), dimension(:), allocatable exir
 
real(8), dimension(:,:), allocatable ecmt
 
real(8), dimension(:), allocatable ecir
 
real(8), dimension(:,:), allocatable vxcmt
 
real(8), dimension(:), allocatable vxcir
 
real(8), dimension(:,:,:), allocatable bxcmt
 
real(8), dimension(:,:), allocatable bxcir
 
real(8), dimension(:,:,:), allocatable bdmt
 
real(8), dimension(:,:), allocatable bdir
 
real(8), dimension(:,:), allocatable bdmta
 
logical tbdip
 
real(8) bdipscf
 
real(8), dimension(:), allocatable, target vsbs
 
real(8), dimension(:,:), pointer, contiguous vsmt
 
real(8), dimension(:), allocatable vsir
 
real(8), dimension(:), pointer, contiguous vsirc
 
real(8), dimension(:,:,:), pointer, contiguous bsmt
 
real(8), dimension(:,:), allocatable bsir
 
real(8), dimension(:,:), pointer, contiguous bsirc
 
complex(8), dimension(:), allocatable vsig
 
logical nosource
 
logical tssxc
 
real(8) sxcscf
 
real(8) dsxcscf
 
real(8), dimension(:,:), allocatable socfr
 
real(8), dimension(:,:,:), allocatable taumt
 
real(8), dimension(:,:), allocatable tauir
 
real(8), dimension(:,:,:), allocatable taucr
 
real(8), dimension(:,:), allocatable wxcmt
 
real(8), dimension(:), allocatable wxcir
 
real(8) c_tb09
 
logical tc_tb09
 
logical trdstate =.false.
 
real(8) tempk
 
logical mixrho
 
real(8), dimension(:), pointer, contiguous vmixer
 
integer mixtype
 
character(64) mixdescr
 
logical mixsave
 
real(8), dimension(2) amixpm
 
integer mixsdb
 
real(8), dimension(2) broydpm
 
real(8) epschg
 
real(8) chgzn
 
real(8), dimension(maxspecies) chgcr
 
real(8) chgcrtot
 
real(8), dimension(:), allocatable chgcrlk
 
real(8) chgval
 
real(8) chgexs
 
real(8) dchgexs
 
real(8) chgtot
 
real(8) chgcalc
 
real(8) chgir
 
real(8), dimension(:), allocatable chgmt
 
real(8) chgmttot
 
real(8) rwigner
 
real(8), dimension(3) momtot
 
real(8) momtotm
 
real(8), dimension(3) momir
 
real(8), dimension(:,:), allocatable mommt
 
real(8), dimension(3) mommttot
 
real(8), dimension(3) jtot
 
real(8) jtotm
 
integer, parameter maxapword =3
 
integer, parameter npapw =8
 
integer, dimension(0:maxlapw, maxspecies) apword
 
integer apwordmax
 
integer, dimension(maxspecies) lmoapw
 
real(8) deapw
 
real(8), dimension(maxapword, 0:maxlapw, maxspecies) apwe0
 
real(8), dimension(:,:,:), allocatable apwe
 
integer, dimension(maxapword, 0:maxlapw, maxspecies) apwdm
 
logical, dimension(maxapword, 0:maxlapw, maxspecies) apwve
 
real(8), dimension(:,:,:,:,:), allocatable apwfr
 
real(4), dimension(:,:,:,:), allocatable apwfr_sp
 
real(8), dimension(:,:,:), allocatable apwdfr
 
integer, parameter maxlorb =200
 
integer, parameter maxlorbord =4
 
integer, parameter nplorb =8
 
integer, dimension(maxspecies) nlorb
 
integer nlomax
 
integer nlotot
 
integer, dimension(maxlorb, maxspecies) lorbord
 
integer lorbordmax
 
integer, dimension(maxlorb, maxspecies) lorbl
 
integer lolmax
 
integer lolmmax
 
real(8) delorb
 
real(8), dimension(maxlorbord, maxlorb, maxspecies) lorbe0
 
integer, dimension(maxlorb, maxspecies) idxelo
 
real(8), dimension(:,:,:), allocatable lorbe
 
integer, dimension(maxlorbord, maxlorb, maxspecies) lorbdm
 
logical, dimension(maxlorbord, maxlorb, maxspecies) lorbve
 
real(8), dimension(:,:,:,:), allocatable lofr
 
real(4), dimension(:,:,:), allocatable lofr_sp
 
logical tfr_sp
 
real(8) epsband
 
real(8) demaxbnd
 
real(8) e0min
 
logical autolinengy
 
real(8) dlefe
 
logical lorbcnd
 
integer lorbordc
 
integer nxoapwlo
 
integer nxlo
 
integer, dimension(maxspecies) nlmwf
 
integer, dimension(:,:), allocatable nmat
 
integer nmatmax
 
integer, dimension(:,:,:), allocatable idxlo
 
real(8), dimension(:,:,:), allocatable oalo
 
real(8), dimension(:,:,:), allocatable ololo
 
real(8), dimension(:,:,:,:,:,:), allocatable haa
 
real(8), dimension(:,:,:,:,:), allocatable hloa
 
real(8), dimension(:,:,:,:), allocatable hlolo
 
complex(8), dimension(:,:,:), allocatable gntyry
 
logical tefvr
 
logical tefvit
 
integer minitefv
 
integer maxitefv
 
real(8) befvit
 
real(8) epsefvit
 
real(8) nempty0
 
real(8) dnempty0
 
integer nempty
 
integer nstfv
 
integer nstsv
 
integer stype
 
character(64) sdescr
 
real(8) swidth
 
real(8) swidth0
 
logical autoswidth
 
real(8) mstar
 
real(8) occmax
 
real(8) epsocc
 
real(8), dimension(:,:), allocatable occsv
 
real(8) efermi
 
logical tscissor
 
real(8) scissor
 
real(8) fermidos
 
real(8), dimension(2) bandgap
 
integer, dimension(3) ikgap
 
real(8) evaltol
 
real(8), dimension(:,:), allocatable evalsv
 
logical tevecsv
 
integer, parameter maxkst =20
 
integer nkstlist
 
integer, dimension(2, maxkst) kstlist
 
real(8), dimension(:,:), allocatable occcr
 
real(8), dimension(:,:), allocatable evalcr
 
real(8), dimension(:,:,:,:), allocatable rwfcr
 
real(8), dimension(:,:,:), allocatable rhocr
 
logical spincore
 
integer nspncr
 
real(8) evalsum
 
real(8) engykn
 
real(8) engykncr
 
real(8) engynn
 
real(8) engyen
 
real(8) engyhar
 
real(8) engycl
 
real(8) engyvcl
 
real(8) engymad
 
real(8) engyvxc
 
real(8) engybxc
 
real(8) engybext
 
real(8) engyx
 
real(8) engyc
 
real(8) entrpy
 
real(8) engyts
 
real(8) engytot
 
logical tforce
 
logical tforce0
 
real(8), dimension(:,:), allocatable forcehf
 
real(8), dimension(:,:), allocatable forcetot
 
real(8), dimension(:,:), allocatable forcetotp
 
real(8) forcemax
 
real(8) maxforce
 
logical tfav0
 
logical tfav00
 
integer atpopt
 
integer maxatpstp
 
real(8) tau0atp
 
real(8), dimension(:), allocatable tauatp
 
integer nstrain
 
integer istrain =0
 
real(8), dimension(3, 3, 9) strain
 
real(8) deltast
 
real(8), dimension(9) stress
 
real(8), dimension(9) stressp
 
real(8) stressmax
 
real(8), dimension(3, 3) avecref
 
logical tavref
 
integer latvopt
 
integer maxlatvstp
 
real(8) tau0latv
 
real(8), dimension(9) taulatv
 
integer maxscl
 
integer maxscl0
 
integer iscl
 
logical tlast
 
logical tstop
 
logical trestart
 
integer nwrite
 
real(8) epspot
 
real(8) epsengy
 
real(8) epsforce
 
real(8) epsstress
 
integer nwplot
 
integer ngrkf
 
integer nswplot
 
real(8), dimension(2) wplot
 
integer lmaxdos
 
logical dosocc
 
logical tpdos
 
logical dosmsum
 
logical dosssum
 
integer noptcomp
 
integer, dimension(3, 27) optcomp
 
logical intraband
 
logical lmirep
 
real(8), dimension(3) sqados
 
real(8), dimension(3) vecql
 
real(8), dimension(3) vecqc
 
real(8) emaxelnes
 
real(8), dimension(2) wsfac
 
integer nvp1d
 
integer npp1d
 
integer ip01d
 
real(8), dimension(:,:), allocatable vvlp1d
 
real(8), dimension(:), allocatable dvp1d
 
real(8), dimension(:,:), allocatable vplp1d
 
real(8), dimension(:), allocatable dpp1d
 
real(8), dimension(3, 0:2) vclp2d
 
integer, dimension(2) np2d
 
real(8), dimension(3, 0:3) vclp3d
 
integer, dimension(3) np3d
 
integer ncrmax
 
integer maxitoep
 
real(8) tau0oep
 
real(8) tauoep
 
real(8), dimension(:,:), allocatable vxmt
 
real(8), dimension(:), allocatable vxir
 
real(8), dimension(:,:,:), allocatable bxmt
 
real(8), dimension(:,:), allocatable bxir
 
real(8), dimension(:,:), allocatable dvxmt
 
real(8), dimension(:), allocatable dvxir
 
real(8), dimension(:,:,:), allocatable dbxmt
 
real(8), dimension(:,:), allocatable dbxir
 
real(8) resoep
 
logical hybrid
 
logical hybrid0
 
real(8) hybridc
 
real(8) gmaxrf
 
real(8) emaxrf
 
integer ngrf
 
integer mbwgrf
 
integer nwrf
 
complex(8), dimension(:), allocatable wrf
 
integer njcmax
 
integer nvbse
 
integer ncbse
 
integer nvbse0
 
integer ncbse0
 
integer, parameter maxxbse =20
 
integer nvxbse
 
integer ncxbse
 
integer, dimension(maxxbse) istxbse
 
integer, dimension(maxxbse) jstxbse
 
integer nvcbse
 
integer nbbse
 
integer nmbse
 
integer, dimension(:,:), allocatable istbse
 
integer, dimension(:,:), allocatable jstbse
 
integer, dimension(:,:,:), allocatable ijkbse
 
complex(8), dimension(:,:), allocatable hmlbse
 
real(8), dimension(:), allocatable evalbse
 
logical bsefull
 
logical hxbse
 
logical hdbse
 
real(8) timeinit
 
real(8) timemat
 
real(8) timefv
 
real(8) timesv
 
real(8) timerho
 
real(8) timepot
 
real(8) timefor
 
real(8), parameter pi =3.1415926535897932385d0
 
real(8), parameter twopi =6.2831853071795864769d0
 
real(8), parameter fourpi =12.566370614359172954d0
 
real(8), parameter y00 =0.28209479177387814347d0
 
real(8), parameter y00i =3.54490770181103205460d0
 
complex(4), parameter czero =(0.e0, 0.e0)
 
complex(4), parameter cone =(1.e0, 0.e0)
 
complex(4), parameter ci =(0.e0, 1.e0)
 
complex(4), parameter cmi =(0.e0, -1.e0)
 
complex(8), parameter zzero =(0.d0, 0.d0)
 
complex(8), parameter zone =(1.d0, 0.d0)
 
complex(8), parameter zi =(0.d0, 1.d0)
 
complex(8), parameter zmi =(0.d0, -1.d0)
 
real(8), parameter h_si =6.62607015d-34
 
real(8), parameter hbar_si =h_si/twopi
 
real(8), parameter sol_si =299792458d0
 
real(8), parameter sol =137.035999084d0
 
real(8) solsc
 
real(8), parameter ha_si =4.3597447222071d-18
 
real(8), parameter ha_ev =27.211386245988d0
 
real(8), parameter ha_im =ha_si/(h_si*sol_si)
 
real(8), parameter kb_si =1.380649d-23
 
real(8), parameter kboltz =kb_si/ha_si
 
real(8), parameter e_si =1.602176634d-19
 
real(8), parameter br_si =0.529177210903d-10
 
real(8), parameter br_ang =br_si*1.d10
 
real(8), parameter b_si =hbar_si/(e_si*br_si**2)
 
real(8), parameter ef_si =ha_si/(e_si*br_si)
 
real(8), parameter t_si =hbar_si/ha_si
 
real(8), parameter gfacte =2.00231930436256d0
 
real(8), parameter em_si =9.1093837015d-31
 
real(8), parameter amu_si =1.66053906660d-27
 
real(8), parameter amu =amu_si/em_si
 
integer, dimension(3), parameter version =[10,6,11]
 
integer, parameter maxtasks =40
 
integer ntasks
 
integer itask
 
integer, dimension(maxtasks) tasks
 
integer task
 
character(256) filext ='.OUT'
 
character(256) scrpath
 
integer notelns
 
character(256), dimension(:), allocatable notes
 

Variable Documentation

◆ afieldc

real(8), dimension(3) modmain::afieldc

Definition at line 325 of file modmain.f90.

◆ afieldc0

real(8), dimension(3) modmain::afieldc0

Definition at line 325 of file modmain.f90.

◆ afieldl

real(8), dimension(3) modmain::afieldl

Definition at line 327 of file modmain.f90.

◆ afspc

real(8), dimension(3,3) modmain::afspc

Definition at line 331 of file modmain.f90.

◆ ainv

real(8), dimension(3,3) modmain::ainv

Definition at line 14 of file modmain.f90.

◆ amixpm

real(8), dimension(2) modmain::amixpm

Definition at line 702 of file modmain.f90.

◆ amu

real(8), parameter modmain::amu =amu_si/em_si

Definition at line 1282 of file modmain.f90.

◆ amu_si

real(8), parameter modmain::amu_si =1.66053906660d-27

Definition at line 1280 of file modmain.f90.

◆ apwdfr

real(8), dimension(:,:,:), allocatable modmain::apwdfr

Definition at line 778 of file modmain.f90.

◆ apwdm

integer, dimension(maxapword,0:maxlapw,maxspecies) modmain::apwdm

Definition at line 770 of file modmain.f90.

◆ apwe

real(8), dimension(:,:,:), allocatable modmain::apwe

Definition at line 768 of file modmain.f90.

◆ apwe0

real(8), dimension(maxapword,0:maxlapw,maxspecies) modmain::apwe0

Definition at line 766 of file modmain.f90.

◆ apwfr

real(8), dimension(:,:,:,:,:), allocatable modmain::apwfr

Definition at line 774 of file modmain.f90.

◆ apwfr_sp

real(4), dimension(:,:,:,:), allocatable modmain::apwfr_sp

Definition at line 776 of file modmain.f90.

◆ apword

integer, dimension(0:maxlapw,maxspecies) modmain::apword

Definition at line 758 of file modmain.f90.

◆ apwordmax

integer modmain::apwordmax

Definition at line 760 of file modmain.f90.

◆ apwve

logical, dimension(maxapword,0:maxlapw,maxspecies) modmain::apwve

Definition at line 772 of file modmain.f90.

◆ atdfc

real(8) modmain::atdfc

Definition at line 66 of file modmain.f90.

◆ atdvc

real(8), dimension(3,0:1,maxatoms,maxspecies) modmain::atdvc

Definition at line 64 of file modmain.f90.

◆ atpopt

integer modmain::atpopt

Definition at line 1004 of file modmain.f90.

◆ atposc

real(8), dimension(3,maxatoms,maxspecies) modmain::atposc

Definition at line 54 of file modmain.f90.

◆ atposc0

real(8), dimension(3,maxatoms,maxspecies) modmain::atposc0

Definition at line 54 of file modmain.f90.

◆ atposl

real(8), dimension(3,maxatoms,maxspecies) modmain::atposl

Definition at line 51 of file modmain.f90.

◆ atposl0

real(8), dimension(3,maxatoms,maxspecies) modmain::atposl0

Definition at line 51 of file modmain.f90.

◆ autokpt

logical modmain::autokpt

Definition at line 444 of file modmain.f90.

◆ autokpt0

logical modmain::autokpt0

Definition at line 444 of file modmain.f90.

◆ autolinengy

logical modmain::autolinengy

Definition at line 828 of file modmain.f90.

◆ autoswidth

logical modmain::autoswidth

Definition at line 894 of file modmain.f90.

◆ avec

real(8), dimension(3,3) modmain::avec

Definition at line 12 of file modmain.f90.

◆ avec0

real(8), dimension(3,3) modmain::avec0

Definition at line 12 of file modmain.f90.

◆ avecref

real(8), dimension(3,3) modmain::avecref

Definition at line 1027 of file modmain.f90.

◆ b_si

real(8), parameter modmain::b_si =hbar_si/(e_si*br_si**2)

Definition at line 1270 of file modmain.f90.

◆ bandgap

real(8), dimension(2) modmain::bandgap

Definition at line 912 of file modmain.f90.

◆ bdipscf

real(8) modmain::bdipscf

Definition at line 645 of file modmain.f90.

◆ bdir

real(8), dimension(:,:), allocatable modmain::bdir

Definition at line 638 of file modmain.f90.

◆ bdmt

real(8), dimension(:,:,:), allocatable modmain::bdmt

Definition at line 638 of file modmain.f90.

◆ bdmta

real(8), dimension(:,:), allocatable modmain::bdmta

Definition at line 640 of file modmain.f90.

◆ befvit

real(8) modmain::befvit

Definition at line 872 of file modmain.f90.

◆ bfcmt

real(8), dimension(3,maxatoms,maxspecies) modmain::bfcmt

Definition at line 273 of file modmain.f90.

◆ bfcmt0

real(8), dimension(3,maxatoms,maxspecies) modmain::bfcmt0

Definition at line 275 of file modmain.f90.

◆ bfcmt00

real(8), dimension(3,maxatoms,maxspecies) modmain::bfcmt00

Definition at line 275 of file modmain.f90.

◆ bfdmag

logical modmain::bfdmag

Definition at line 236 of file modmain.f90.

◆ bfieldc

real(8), dimension(3) modmain::bfieldc

Definition at line 269 of file modmain.f90.

◆ bfieldc0

real(8), dimension(3) modmain::bfieldc0

Definition at line 271 of file modmain.f90.

◆ bfieldc00

real(8), dimension(3) modmain::bfieldc00

Definition at line 271 of file modmain.f90.

◆ bforb

logical modmain::bforb

Definition at line 234 of file modmain.f90.

◆ bfsmc

real(8), dimension(3) modmain::bfsmc

Definition at line 257 of file modmain.f90.

◆ bfsmcmt

real(8), dimension(:,:), allocatable modmain::bfsmcmt

Definition at line 263 of file modmain.f90.

◆ binv

real(8), dimension(3,3) modmain::binv

Definition at line 18 of file modmain.f90.

◆ binv0

real(8), dimension(3,3) modmain::binv0

Definition at line 18 of file modmain.f90.

◆ br_ang

real(8), parameter modmain::br_ang =br_si*1.d10

Definition at line 1268 of file modmain.f90.

◆ br_si

real(8), parameter modmain::br_si =0.529177210903d-10

Definition at line 1266 of file modmain.f90.

◆ broydpm

real(8), dimension(2) modmain::broydpm

Definition at line 706 of file modmain.f90.

◆ bsefull

logical modmain::bsefull

Definition at line 1203 of file modmain.f90.

◆ bsir

real(8), dimension(:,:), allocatable modmain::bsir

Definition at line 658 of file modmain.f90.

◆ bsirc

real(8), dimension(:,:), pointer, contiguous modmain::bsirc

Definition at line 660 of file modmain.f90.

◆ bsmt

real(8), dimension(:,:,:), pointer, contiguous modmain::bsmt

Definition at line 656 of file modmain.f90.

◆ bvec

real(8), dimension(3,3) modmain::bvec

Definition at line 16 of file modmain.f90.

◆ bvec0

real(8), dimension(3,3) modmain::bvec0

Definition at line 16 of file modmain.f90.

◆ bxcir

real(8), dimension(:,:), allocatable modmain::bxcir

Definition at line 636 of file modmain.f90.

◆ bxcmt

real(8), dimension(:,:,:), allocatable modmain::bxcmt

Definition at line 636 of file modmain.f90.

◆ bxir

real(8), dimension(:,:), allocatable modmain::bxir

Definition at line 1143 of file modmain.f90.

◆ bxmt

real(8), dimension(:,:,:), allocatable modmain::bxmt

Definition at line 1143 of file modmain.f90.

◆ c_tb09

real(8) modmain::c_tb09

Definition at line 678 of file modmain.f90.

◆ cbshti

complex(4), dimension(:,:), allocatable modmain::cbshti

Definition at line 581 of file modmain.f90.

◆ cbshto

complex(4), dimension(:,:), allocatable modmain::cbshto

Definition at line 582 of file modmain.f90.

◆ cfrc

real(8), dimension(:), allocatable modmain::cfrc

Definition at line 438 of file modmain.f90.

◆ cfshti

complex(4), dimension(:,:), allocatable modmain::cfshti

Definition at line 581 of file modmain.f90.

◆ cfshto

complex(4), dimension(:,:), allocatable modmain::cfshto

Definition at line 582 of file modmain.f90.

◆ cfunig

complex(8), dimension(:), allocatable modmain::cfunig

Definition at line 434 of file modmain.f90.

◆ cfunir

real(8), dimension(:), allocatable modmain::cfunir

Definition at line 436 of file modmain.f90.

◆ chgcalc

real(8) modmain::chgcalc

Definition at line 728 of file modmain.f90.

◆ chgcr

real(8), dimension(maxspecies) modmain::chgcr

Definition at line 716 of file modmain.f90.

◆ chgcrlk

real(8), dimension(:), allocatable modmain::chgcrlk

Definition at line 720 of file modmain.f90.

◆ chgcrtot

real(8) modmain::chgcrtot

Definition at line 718 of file modmain.f90.

◆ chgexs

real(8) modmain::chgexs

Definition at line 724 of file modmain.f90.

◆ chgir

real(8) modmain::chgir

Definition at line 730 of file modmain.f90.

◆ chgmt

real(8), dimension(:), allocatable modmain::chgmt

Definition at line 732 of file modmain.f90.

◆ chgmttot

real(8) modmain::chgmttot

Definition at line 734 of file modmain.f90.

◆ chgtot

real(8) modmain::chgtot

Definition at line 726 of file modmain.f90.

◆ chgval

real(8) modmain::chgval

Definition at line 722 of file modmain.f90.

◆ chgzn

real(8) modmain::chgzn

Definition at line 714 of file modmain.f90.

◆ ci

complex(4), parameter modmain::ci =(0.e0, 1.e0)

Definition at line 1237 of file modmain.f90.

◆ cmagz

logical modmain::cmagz

Definition at line 242 of file modmain.f90.

◆ cmagz0

logical modmain::cmagz0

Definition at line 242 of file modmain.f90.

◆ cmi

complex(4), parameter modmain::cmi =(0.e0, -1.e0)

Definition at line 1237 of file modmain.f90.

◆ cone

complex(4), parameter modmain::cone =(1.e0, 0.e0)

Definition at line 1236 of file modmain.f90.

◆ czero

complex(4), parameter modmain::czero =(0.e0, 0.e0)

Definition at line 1236 of file modmain.f90.

◆ dafieldc

real(8), dimension(3) modmain::dafieldc

Definition at line 325 of file modmain.f90.

◆ dafspc

real(8), dimension(3,3) modmain::dafspc

Definition at line 331 of file modmain.f90.

◆ datposl

real(8), dimension(3,maxatoms,maxspecies) modmain::datposl

Definition at line 52 of file modmain.f90.

◆ davec

real(8), dimension(3,3) modmain::davec

Definition at line 12 of file modmain.f90.

◆ dbfieldc0

real(8), dimension(3) modmain::dbfieldc0

Definition at line 271 of file modmain.f90.

◆ dbxir

real(8), dimension(:,:), allocatable modmain::dbxir

Definition at line 1145 of file modmain.f90.

◆ dbxmt

real(8), dimension(:,:,:), allocatable modmain::dbxmt

Definition at line 1145 of file modmain.f90.

◆ dchgexs

real(8) modmain::dchgexs

Definition at line 724 of file modmain.f90.

◆ deapw

real(8) modmain::deapw

Definition at line 764 of file modmain.f90.

◆ delorb

real(8) modmain::delorb

Definition at line 802 of file modmain.f90.

◆ deltabf

real(8) modmain::deltabf

Definition at line 281 of file modmain.f90.

◆ deltaem

real(8) modmain::deltaem

Definition at line 481 of file modmain.f90.

◆ deltast

real(8) modmain::deltast

Definition at line 1019 of file modmain.f90.

◆ demaxbnd

real(8) modmain::demaxbnd

Definition at line 823 of file modmain.f90.

◆ dgmaxvr

real(8) modmain::dgmaxvr

Definition at line 384 of file modmain.f90.

◆ dlefe

real(8) modmain::dlefe

Definition at line 830 of file modmain.f90.

◆ dlmaxapw

integer modmain::dlmaxapw

Definition at line 197 of file modmain.f90.

◆ dlmaxo

integer modmain::dlmaxo

Definition at line 201 of file modmain.f90.

◆ dmaxefc

real(8) modmain::dmaxefc

Definition at line 318 of file modmain.f90.

◆ dmomfix

real(8), dimension(3) modmain::dmomfix

Definition at line 253 of file modmain.f90.

◆ dncgga

real(8) modmain::dncgga

Definition at line 604 of file modmain.f90.

◆ dnempty0

real(8) modmain::dnempty0

Definition at line 880 of file modmain.f90.

◆ dngridk

integer, dimension(3) modmain::dngridk

Definition at line 448 of file modmain.f90.

◆ dnrmtscf

real(8) modmain::dnrmtscf

Definition at line 148 of file modmain.f90.

◆ dosmsum

logical modmain::dosmsum

Definition at line 1084 of file modmain.f90.

◆ dosocc

logical modmain::dosocc

Definition at line 1080 of file modmain.f90.

◆ dosssum

logical modmain::dosssum

Definition at line 1086 of file modmain.f90.

◆ dpp1d

real(8), dimension(:), allocatable modmain::dpp1d

Definition at line 1123 of file modmain.f90.

◆ drgkmax

real(8) modmain::drgkmax

Definition at line 493 of file modmain.f90.

◆ dsxcscf

real(8) modmain::dsxcscf

Definition at line 668 of file modmain.f90.

◆ dvp1d

real(8), dimension(:), allocatable modmain::dvp1d

Definition at line 1119 of file modmain.f90.

◆ dvqlss

real(8), dimension(3) modmain::dvqlss

Definition at line 293 of file modmain.f90.

◆ dvxir

real(8), dimension(:), allocatable modmain::dvxir

Definition at line 1145 of file modmain.f90.

◆ dvxmt

real(8), dimension(:,:), allocatable modmain::dvxmt

Definition at line 1145 of file modmain.f90.

◆ e0min

real(8) modmain::e0min

Definition at line 825 of file modmain.f90.

◆ e_si

real(8), parameter modmain::e_si =1.602176634d-19

Definition at line 1264 of file modmain.f90.

◆ ecir

real(8), dimension(:), allocatable modmain::ecir

Definition at line 632 of file modmain.f90.

◆ ecmt

real(8), dimension(:,:), allocatable modmain::ecmt

Definition at line 632 of file modmain.f90.

◆ ecvcut

real(8) modmain::ecvcut

Definition at line 117 of file modmain.f90.

◆ ef_si

real(8), parameter modmain::ef_si =ha_si/(e_si*br_si)

Definition at line 1272 of file modmain.f90.

◆ efcmt

real(8), dimension(:,:), allocatable modmain::efcmt

Definition at line 316 of file modmain.f90.

◆ efermi

real(8) modmain::efermi

Definition at line 904 of file modmain.f90.

◆ efieldc

real(8), dimension(3) modmain::efieldc

Definition at line 312 of file modmain.f90.

◆ efieldl

real(8), dimension(3) modmain::efieldl

Definition at line 314 of file modmain.f90.

◆ em_si

real(8), parameter modmain::em_si =9.1093837015d-31

Definition at line 1278 of file modmain.f90.

◆ emaxelnes

real(8) modmain::emaxelnes

Definition at line 1103 of file modmain.f90.

◆ emaxrf

real(8) modmain::emaxrf

Definition at line 1159 of file modmain.f90.

◆ engybext

real(8) modmain::engybext

Definition at line 970 of file modmain.f90.

◆ engybxc

real(8) modmain::engybxc

Definition at line 968 of file modmain.f90.

◆ engyc

real(8) modmain::engyc

Definition at line 974 of file modmain.f90.

◆ engycl

real(8) modmain::engycl

Definition at line 960 of file modmain.f90.

◆ engyen

real(8) modmain::engyen

Definition at line 956 of file modmain.f90.

◆ engyhar

real(8) modmain::engyhar

Definition at line 958 of file modmain.f90.

◆ engykn

real(8) modmain::engykn

Definition at line 950 of file modmain.f90.

◆ engykncr

real(8) modmain::engykncr

Definition at line 952 of file modmain.f90.

◆ engymad

real(8) modmain::engymad

Definition at line 964 of file modmain.f90.

◆ engynn

real(8) modmain::engynn

Definition at line 954 of file modmain.f90.

◆ engytot

real(8) modmain::engytot

Definition at line 980 of file modmain.f90.

◆ engyts

real(8) modmain::engyts

Definition at line 978 of file modmain.f90.

◆ engyvcl

real(8) modmain::engyvcl

Definition at line 962 of file modmain.f90.

◆ engyvxc

real(8) modmain::engyvxc

Definition at line 966 of file modmain.f90.

◆ engyx

real(8) modmain::engyx

Definition at line 972 of file modmain.f90.

◆ entrpy

real(8) modmain::entrpy

Definition at line 976 of file modmain.f90.

◆ epsband

real(8) modmain::epsband

Definition at line 820 of file modmain.f90.

◆ epschg

real(8) modmain::epschg

Definition at line 712 of file modmain.f90.

◆ epsefvit

real(8) modmain::epsefvit

Definition at line 874 of file modmain.f90.

◆ epsengy

real(8) modmain::epsengy

Definition at line 1060 of file modmain.f90.

◆ epsforce

real(8) modmain::epsforce

Definition at line 1062 of file modmain.f90.

◆ epslat

real(8) modmain::epslat

Definition at line 24 of file modmain.f90.

◆ epsocc

real(8) modmain::epsocc

Definition at line 900 of file modmain.f90.

◆ epspot

real(8) modmain::epspot

Definition at line 1058 of file modmain.f90.

◆ epsstress

real(8) modmain::epsstress

Definition at line 1064 of file modmain.f90.

◆ eqatoms

logical, dimension(:,:,:), allocatable modmain::eqatoms

Definition at line 370 of file modmain.f90.

◆ esccut

real(8) modmain::esccut

Definition at line 119 of file modmain.f90.

◆ evalbse

real(8), dimension(:), allocatable modmain::evalbse

Definition at line 1200 of file modmain.f90.

◆ evalcr

real(8), dimension(:,:), allocatable modmain::evalcr

Definition at line 934 of file modmain.f90.

◆ evalsp

real(8), dimension(maxstsp,maxspecies) modmain::evalsp

Definition at line 131 of file modmain.f90.

◆ evalsum

real(8) modmain::evalsum

Definition at line 948 of file modmain.f90.

◆ evalsv

real(8), dimension(:,:), allocatable modmain::evalsv

Definition at line 918 of file modmain.f90.

◆ evaltol

real(8) modmain::evaltol

Definition at line 916 of file modmain.f90.

◆ exir

real(8), dimension(:), allocatable modmain::exir

Definition at line 630 of file modmain.f90.

◆ exmt

real(8), dimension(:,:), allocatable modmain::exmt

Definition at line 630 of file modmain.f90.

◆ fermidos

real(8) modmain::fermidos

Definition at line 910 of file modmain.f90.

◆ ffacg

real(8), dimension(:,:), allocatable modmain::ffacg

Definition at line 432 of file modmain.f90.

◆ filext

character(256) modmain::filext ='.OUT'

Definition at line 1300 of file modmain.f90.

◆ forcehf

real(8), dimension(:,:), allocatable modmain::forcehf

Definition at line 988 of file modmain.f90.

◆ forcemax

real(8) modmain::forcemax

Definition at line 994 of file modmain.f90.

◆ forcetot

real(8), dimension(:,:), allocatable modmain::forcetot

Definition at line 990 of file modmain.f90.

◆ forcetotp

real(8), dimension(:,:), allocatable modmain::forcetotp

Definition at line 992 of file modmain.f90.

◆ fourpi

real(8), parameter modmain::fourpi =12.566370614359172954d0

Definition at line 1231 of file modmain.f90.

◆ fracinr

real(8) modmain::fracinr

Definition at line 209 of file modmain.f90.

◆ fsmtype

integer modmain::fsmtype

Definition at line 251 of file modmain.f90.

◆ fsmtype0

integer modmain::fsmtype0

Definition at line 251 of file modmain.f90.

◆ gc

real(8), dimension(:), allocatable modmain::gc

Definition at line 422 of file modmain.f90.

◆ gclg

real(8), dimension(:), allocatable modmain::gclg

Definition at line 424 of file modmain.f90.

◆ gclq

real(8), dimension(:), allocatable modmain::gclq

Definition at line 553 of file modmain.f90.

◆ gfacte

real(8), parameter modmain::gfacte =2.00231930436256d0

Definition at line 1276 of file modmain.f90.

◆ gkc

real(8), dimension(:,:,:), allocatable modmain::gkc

Definition at line 507 of file modmain.f90.

◆ gkmax

real(8) modmain::gkmax

Definition at line 495 of file modmain.f90.

◆ gmaxrf

real(8) modmain::gmaxrf

Definition at line 1157 of file modmain.f90.

◆ gmaxvr

real(8) modmain::gmaxvr

Definition at line 384 of file modmain.f90.

◆ gntyry

complex(8), dimension(:,:,:), allocatable modmain::gntyry

Definition at line 862 of file modmain.f90.

◆ h_si

real(8), parameter modmain::h_si =6.62607015d-34

Definition at line 1244 of file modmain.f90.

◆ ha_ev

real(8), parameter modmain::ha_ev =27.211386245988d0

Definition at line 1256 of file modmain.f90.

◆ ha_im

real(8), parameter modmain::ha_im =ha_si/(h_si*sol_si)

Definition at line 1258 of file modmain.f90.

◆ ha_si

real(8), parameter modmain::ha_si =4.3597447222071d-18

Definition at line 1254 of file modmain.f90.

◆ haa

real(8), dimension(:,:,:,:,:,:), allocatable modmain::haa

Definition at line 856 of file modmain.f90.

◆ hbar_si

real(8), parameter modmain::hbar_si =h_si/twopi

Definition at line 1246 of file modmain.f90.

◆ hdbse

logical modmain::hdbse

Definition at line 1206 of file modmain.f90.

◆ hloa

real(8), dimension(:,:,:,:,:), allocatable modmain::hloa

Definition at line 858 of file modmain.f90.

◆ hlolo

real(8), dimension(:,:,:,:), allocatable modmain::hlolo

Definition at line 860 of file modmain.f90.

◆ hmlbse

complex(8), dimension(:,:), allocatable modmain::hmlbse

Definition at line 1198 of file modmain.f90.

◆ hxbse

logical modmain::hxbse

Definition at line 1206 of file modmain.f90.

◆ hybrid

logical modmain::hybrid

Definition at line 1149 of file modmain.f90.

◆ hybrid0

logical modmain::hybrid0

Definition at line 1149 of file modmain.f90.

◆ hybridc

real(8) modmain::hybridc

Definition at line 1151 of file modmain.f90.

◆ idxas

integer, dimension(maxatoms,maxspecies) modmain::idxas

Definition at line 42 of file modmain.f90.

◆ idxelo

integer, dimension(maxlorb,maxspecies) modmain::idxelo

Definition at line 806 of file modmain.f90.

◆ idxia

integer, dimension(maxatoms*maxspecies) modmain::idxia

Definition at line 45 of file modmain.f90.

◆ idxis

integer, dimension(maxatoms*maxspecies) modmain::idxis

Definition at line 44 of file modmain.f90.

◆ idxis0

integer, dimension(maxatoms*maxspecies) modmain::idxis0

Definition at line 44 of file modmain.f90.

◆ idxlo

integer, dimension(:,:,:), allocatable modmain::idxlo

Definition at line 850 of file modmain.f90.

◆ ieqatom

integer, dimension(:,:,:), allocatable modmain::ieqatom

Definition at line 368 of file modmain.f90.

◆ ifqrz

integer, dimension(:), allocatable modmain::ifqrz

Definition at line 541 of file modmain.f90.

◆ igfc

integer, dimension(:), allocatable modmain::igfc

Definition at line 410 of file modmain.f90.

◆ igfft

integer, dimension(:), allocatable modmain::igfft

Definition at line 406 of file modmain.f90.

◆ igfft0

integer, dimension(:), allocatable modmain::igfft0

Definition at line 406 of file modmain.f90.

◆ igkig

integer, dimension(:,:,:), allocatable modmain::igkig

Definition at line 501 of file modmain.f90.

◆ igrzf

integer, dimension(:), allocatable modmain::igrzf

Definition at line 416 of file modmain.f90.

◆ igrzfc

integer, dimension(:), allocatable modmain::igrzfc

Definition at line 418 of file modmain.f90.

◆ ijkbse

integer, dimension(:,:,:), allocatable modmain::ijkbse

Definition at line 1196 of file modmain.f90.

◆ ikgap

integer, dimension(3) modmain::ikgap

Definition at line 914 of file modmain.f90.

◆ intgv

integer, dimension(2,3) modmain::intgv

Definition at line 394 of file modmain.f90.

◆ intq

integer, dimension(2,3) modmain::intq

Definition at line 517 of file modmain.f90.

◆ intraband

logical modmain::intraband

Definition at line 1092 of file modmain.f90.

◆ ip01d

integer modmain::ip01d

Definition at line 1115 of file modmain.f90.

◆ ipcmt

integer, dimension(:), allocatable modmain::ipcmt

Definition at line 220 of file modmain.f90.

◆ iqfft

integer, dimension(:), allocatable modmain::iqfft

Definition at line 537 of file modmain.f90.

◆ iqrzf

integer, dimension(:), allocatable modmain::iqrzf

Definition at line 543 of file modmain.f90.

◆ iqss

integer modmain::iqss

Definition at line 297 of file modmain.f90.

◆ iscl

integer modmain::iscl

Definition at line 1048 of file modmain.f90.

◆ isgkmax

integer modmain::isgkmax

Definition at line 491 of file modmain.f90.

◆ istbse

integer, dimension(:,:), allocatable modmain::istbse

Definition at line 1192 of file modmain.f90.

◆ istrain

integer modmain::istrain =0

Definition at line 1014 of file modmain.f90.

◆ istxbse

integer, dimension(maxxbse) modmain::istxbse

Definition at line 1184 of file modmain.f90.

◆ isymlat

integer, dimension(48) modmain::isymlat

Definition at line 348 of file modmain.f90.

◆ itask

integer modmain::itask

Definition at line 1294 of file modmain.f90.

◆ ivg

integer, dimension(:,:), allocatable modmain::ivg

Definition at line 400 of file modmain.f90.

◆ ivg0

integer, dimension(:,:), allocatable modmain::ivg0

Definition at line 400 of file modmain.f90.

◆ ivgig

integer, dimension(:,:,:), allocatable modmain::ivgig

Definition at line 402 of file modmain.f90.

◆ ivk

integer, dimension(:,:), allocatable modmain::ivk

Definition at line 465 of file modmain.f90.

◆ ivkik

integer, dimension(:,:,:), allocatable modmain::ivkik

Definition at line 467 of file modmain.f90.

◆ ivkiknr

integer, dimension(:,:,:), allocatable modmain::ivkiknr

Definition at line 469 of file modmain.f90.

◆ ivq

integer, dimension(:,:), allocatable modmain::ivq

Definition at line 529 of file modmain.f90.

◆ ivqiq

integer, dimension(:,:,:), allocatable modmain::ivqiq

Definition at line 531 of file modmain.f90.

◆ ivqiqnr

integer, dimension(:,:,:), allocatable modmain::ivqiqnr

Definition at line 533 of file modmain.f90.

◆ jlgrmt

real(8), dimension(:,:,:), allocatable modmain::jlgrmt

Definition at line 426 of file modmain.f90.

◆ jrir

real(8), dimension(:,:), allocatable modmain::jrir

Definition at line 622 of file modmain.f90.

◆ jrmt

real(8), dimension(:,:,:), allocatable modmain::jrmt

Definition at line 622 of file modmain.f90.

◆ jspnfv

integer, dimension(2) modmain::jspnfv

Definition at line 291 of file modmain.f90.

◆ jstbse

integer, dimension(:,:), allocatable modmain::jstbse

Definition at line 1194 of file modmain.f90.

◆ jstxbse

integer, dimension(maxxbse) modmain::jstxbse

Definition at line 1184 of file modmain.f90.

◆ jtot

real(8), dimension(3) modmain::jtot

Definition at line 748 of file modmain.f90.

◆ jtotm

real(8) modmain::jtotm

Definition at line 748 of file modmain.f90.

◆ kb_si

real(8), parameter modmain::kb_si =1.380649d-23

Definition at line 1260 of file modmain.f90.

◆ kboltz

real(8), parameter modmain::kboltz =kb_si/ha_si

Definition at line 1262 of file modmain.f90.

◆ kdescr

character(264) modmain::kdescr

Definition at line 608 of file modmain.f90.

◆ kgrad

integer modmain::kgrad

Definition at line 610 of file modmain.f90.

◆ ksp

integer, dimension(maxstsp,maxspecies) modmain::ksp

Definition at line 125 of file modmain.f90.

◆ kstlist

integer, dimension(2,maxkst) modmain::kstlist

Definition at line 926 of file modmain.f90.

◆ ktype

integer, dimension(3) modmain::ktype

Definition at line 606 of file modmain.f90.

◆ latvopt

integer modmain::latvopt

Definition at line 1034 of file modmain.f90.

◆ lmaxapw

integer modmain::lmaxapw

Definition at line 197 of file modmain.f90.

◆ lmaxdos

integer modmain::lmaxdos

Definition at line 1078 of file modmain.f90.

◆ lmaxi

integer modmain::lmaxi

Definition at line 205 of file modmain.f90.

◆ lmaxi0

integer modmain::lmaxi0

Definition at line 205 of file modmain.f90.

◆ lmaxo

integer modmain::lmaxo

Definition at line 201 of file modmain.f90.

◆ lmirep

logical modmain::lmirep

Definition at line 1095 of file modmain.f90.

◆ lmmaxapw

integer modmain::lmmaxapw

Definition at line 199 of file modmain.f90.

◆ lmmaxi

integer modmain::lmmaxi

Definition at line 207 of file modmain.f90.

◆ lmmaxo

integer modmain::lmmaxo

Definition at line 203 of file modmain.f90.

◆ lmoapw

integer, dimension(maxspecies) modmain::lmoapw

Definition at line 762 of file modmain.f90.

◆ lnpsd

integer modmain::lnpsd

Definition at line 628 of file modmain.f90.

◆ lofr

real(8), dimension(:,:,:,:), allocatable modmain::lofr

Definition at line 814 of file modmain.f90.

◆ lofr_sp

real(4), dimension(:,:,:), allocatable modmain::lofr_sp

Definition at line 816 of file modmain.f90.

◆ lolmax

integer modmain::lolmax

Definition at line 798 of file modmain.f90.

◆ lolmmax

integer modmain::lolmmax

Definition at line 800 of file modmain.f90.

◆ lorbcnd

logical modmain::lorbcnd

Definition at line 832 of file modmain.f90.

◆ lorbdm

integer, dimension(maxlorbord,maxlorb,maxspecies) modmain::lorbdm

Definition at line 810 of file modmain.f90.

◆ lorbe

real(8), dimension(:,:,:), allocatable modmain::lorbe

Definition at line 808 of file modmain.f90.

◆ lorbe0

real(8), dimension(maxlorbord,maxlorb,maxspecies) modmain::lorbe0

Definition at line 804 of file modmain.f90.

◆ lorbl

integer, dimension(maxlorb,maxspecies) modmain::lorbl

Definition at line 796 of file modmain.f90.

◆ lorbord

integer, dimension(maxlorb,maxspecies) modmain::lorbord

Definition at line 792 of file modmain.f90.

◆ lorbordc

integer modmain::lorbordc

Definition at line 834 of file modmain.f90.

◆ lorbordmax

integer modmain::lorbordmax

Definition at line 794 of file modmain.f90.

◆ lorbve

logical, dimension(maxlorbord,maxlorb,maxspecies) modmain::lorbve

Definition at line 812 of file modmain.f90.

◆ lradstp

integer modmain::lradstp

Definition at line 171 of file modmain.f90.

◆ lsp

integer, dimension(maxstsp,maxspecies) modmain::lsp

Definition at line 123 of file modmain.f90.

◆ lsplsymc

integer, dimension(maxsymcrys) modmain::lsplsymc

Definition at line 364 of file modmain.f90.

◆ lsplsyms

integer, dimension(:,:), allocatable modmain::lsplsyms

Definition at line 376 of file modmain.f90.

◆ lspnsymc

integer, dimension(maxsymcrys) modmain::lspnsymc

Definition at line 366 of file modmain.f90.

◆ lspnsyms

integer, dimension(:,:), allocatable modmain::lspnsyms

Definition at line 378 of file modmain.f90.

◆ magir

real(8), dimension(:,:), pointer, contiguous modmain::magir

Definition at line 616 of file modmain.f90.

◆ magmt

real(8), dimension(:,:,:), pointer, contiguous modmain::magmt

Definition at line 616 of file modmain.f90.

◆ maxapword

integer, parameter modmain::maxapword =3

Definition at line 754 of file modmain.f90.

◆ maxatoms

integer, parameter modmain::maxatoms =200

Definition at line 32 of file modmain.f90.

◆ maxatpstp

integer modmain::maxatpstp

Definition at line 1006 of file modmain.f90.

◆ maxforce

real(8) modmain::maxforce

Definition at line 997 of file modmain.f90.

◆ maxitefv

integer modmain::maxitefv

Definition at line 870 of file modmain.f90.

◆ maxitoep

integer modmain::maxitoep

Definition at line 1139 of file modmain.f90.

◆ maxkst

integer, parameter modmain::maxkst =20

Definition at line 922 of file modmain.f90.

◆ maxlapw

integer, parameter modmain::maxlapw =30

Definition at line 195 of file modmain.f90.

◆ maxlatvstp

integer modmain::maxlatvstp

Definition at line 1036 of file modmain.f90.

◆ maxlorb

integer, parameter modmain::maxlorb =200

Definition at line 780 of file modmain.f90.

◆ maxlorbord

integer, parameter modmain::maxlorbord =4

Definition at line 782 of file modmain.f90.

◆ maxscl

integer modmain::maxscl

Definition at line 1046 of file modmain.f90.

◆ maxscl0

integer modmain::maxscl0

Definition at line 1046 of file modmain.f90.

◆ maxspecies

integer, parameter modmain::maxspecies =8

Definition at line 30 of file modmain.f90.

◆ maxstsp

integer, parameter modmain::maxstsp =40

Definition at line 111 of file modmain.f90.

◆ maxsymcrys

integer, parameter modmain::maxsymcrys =192

Definition at line 356 of file modmain.f90.

◆ maxtasks

integer, parameter modmain::maxtasks =40

Definition at line 1290 of file modmain.f90.

◆ maxxbse

integer, parameter modmain::maxxbse =20

Definition at line 1180 of file modmain.f90.

◆ mbwgrf

integer modmain::mbwgrf

Definition at line 1163 of file modmain.f90.

◆ minitefv

integer modmain::minitefv

Definition at line 870 of file modmain.f90.

◆ mixdescr

character(64) modmain::mixdescr

Definition at line 697 of file modmain.f90.

◆ mixrho

logical modmain::mixrho

Definition at line 687 of file modmain.f90.

◆ mixsave

logical modmain::mixsave

Definition at line 700 of file modmain.f90.

◆ mixsdb

integer modmain::mixsdb

Definition at line 704 of file modmain.f90.

◆ mixtype

integer modmain::mixtype

Definition at line 695 of file modmain.f90.

◆ molecule

logical modmain::molecule

Definition at line 47 of file modmain.f90.

◆ momfix

real(8), dimension(3) modmain::momfix

Definition at line 253 of file modmain.f90.

◆ momfix0

real(8), dimension(3) modmain::momfix0

Definition at line 253 of file modmain.f90.

◆ momfixm

real(8) modmain::momfixm

Definition at line 255 of file modmain.f90.

◆ momir

real(8), dimension(3) modmain::momir

Definition at line 742 of file modmain.f90.

◆ mommt

real(8), dimension(:,:), allocatable modmain::mommt

Definition at line 744 of file modmain.f90.

◆ mommtfix

real(8), dimension(3,maxatoms,maxspecies) modmain::mommtfix

Definition at line 259 of file modmain.f90.

◆ mommtfix0

real(8), dimension(3,maxatoms,maxspecies) modmain::mommtfix0

Definition at line 259 of file modmain.f90.

◆ mommtfixm

real(8), dimension(maxatoms,maxspecies) modmain::mommtfixm

Definition at line 261 of file modmain.f90.

◆ mommttot

real(8), dimension(3) modmain::mommttot

Definition at line 746 of file modmain.f90.

◆ momtot

real(8), dimension(3) modmain::momtot

Definition at line 738 of file modmain.f90.

◆ momtotm

real(8) modmain::momtotm

Definition at line 740 of file modmain.f90.

◆ mrmtav

integer modmain::mrmtav

Definition at line 156 of file modmain.f90.

◆ msmgmt

integer modmain::msmgmt

Definition at line 222 of file modmain.f90.

◆ mstar

real(8) modmain::mstar

Definition at line 896 of file modmain.f90.

◆ natmmax

integer modmain::natmmax

Definition at line 38 of file modmain.f90.

◆ natmtot

integer modmain::natmtot

Definition at line 40 of file modmain.f90.

◆ natmtot0

integer modmain::natmtot0

Definition at line 40 of file modmain.f90.

◆ natoms

integer, dimension(maxspecies) modmain::natoms

Definition at line 36 of file modmain.f90.

◆ natoms0

integer, dimension(maxspecies) modmain::natoms0

Definition at line 36 of file modmain.f90.

◆ nbbse

integer modmain::nbbse

Definition at line 1188 of file modmain.f90.

◆ ncbse

integer modmain::ncbse

Definition at line 1176 of file modmain.f90.

◆ ncbse0

integer modmain::ncbse0

Definition at line 1178 of file modmain.f90.

◆ ncmag

logical modmain::ncmag

Definition at line 240 of file modmain.f90.

◆ ncrmax

integer modmain::ncrmax

Definition at line 1137 of file modmain.f90.

◆ ncxbse

integer modmain::ncxbse

Definition at line 1182 of file modmain.f90.

◆ ndmag

integer modmain::ndmag

Definition at line 238 of file modmain.f90.

◆ ndspem

integer modmain::ndspem

Definition at line 483 of file modmain.f90.

◆ nempty

integer modmain::nempty

Definition at line 882 of file modmain.f90.

◆ nempty0

real(8) modmain::nempty0

Definition at line 880 of file modmain.f90.

◆ nfgrz

integer modmain::nfgrz

Definition at line 412 of file modmain.f90.

◆ nfgrzc

integer modmain::nfgrzc

Definition at line 414 of file modmain.f90.

◆ nfqrz

integer modmain::nfqrz

Definition at line 539 of file modmain.f90.

◆ ngdgc

integer, dimension(3) modmain::ngdgc

Definition at line 388 of file modmain.f90.

◆ ngk

integer, dimension(:,:), allocatable modmain::ngk

Definition at line 497 of file modmain.f90.

◆ ngkmax

integer modmain::ngkmax

Definition at line 499 of file modmain.f90.

◆ ngrf

integer modmain::ngrf

Definition at line 1161 of file modmain.f90.

◆ ngridg

integer, dimension(3) modmain::ngridg

Definition at line 386 of file modmain.f90.

◆ ngridg0

integer, dimension(3) modmain::ngridg0

Definition at line 386 of file modmain.f90.

◆ ngridk

integer, dimension(3) modmain::ngridk

Definition at line 448 of file modmain.f90.

◆ ngridk0

integer, dimension(3) modmain::ngridk0

Definition at line 448 of file modmain.f90.

◆ ngridq

integer, dimension(3) modmain::ngridq

Definition at line 515 of file modmain.f90.

◆ ngrkf

integer modmain::ngrkf

Definition at line 1072 of file modmain.f90.

◆ ngtc

integer modmain::ngtc

Definition at line 392 of file modmain.f90.

◆ ngtot

integer modmain::ngtot

Definition at line 390 of file modmain.f90.

◆ ngtot0

integer modmain::ngtot0

Definition at line 390 of file modmain.f90.

◆ ngvc

integer modmain::ngvc

Definition at line 398 of file modmain.f90.

◆ ngvec

integer modmain::ngvec

Definition at line 396 of file modmain.f90.

◆ njcmax

integer modmain::njcmax

Definition at line 1170 of file modmain.f90.

◆ nkpt

integer modmain::nkpt

Definition at line 461 of file modmain.f90.

◆ nkptnr

integer modmain::nkptnr

Definition at line 463 of file modmain.f90.

◆ nkspolar

integer modmain::nkspolar

Definition at line 485 of file modmain.f90.

◆ nkstlist

integer modmain::nkstlist

Definition at line 924 of file modmain.f90.

◆ nlmwf

integer, dimension(maxspecies) modmain::nlmwf

Definition at line 840 of file modmain.f90.

◆ nlomax

integer modmain::nlomax

Definition at line 788 of file modmain.f90.

◆ nlorb

integer, dimension(maxspecies) modmain::nlorb

Definition at line 786 of file modmain.f90.

◆ nlotot

integer modmain::nlotot

Definition at line 790 of file modmain.f90.

◆ nmat

integer, dimension(:,:), allocatable modmain::nmat

Definition at line 846 of file modmain.f90.

◆ nmatmax

integer modmain::nmatmax

Definition at line 848 of file modmain.f90.

◆ nmbse

integer modmain::nmbse

Definition at line 1190 of file modmain.f90.

◆ noptcomp

integer modmain::noptcomp

Definition at line 1088 of file modmain.f90.

◆ nosource

logical modmain::nosource

Definition at line 664 of file modmain.f90.

◆ notelns

integer modmain::notelns

Definition at line 1304 of file modmain.f90.

◆ notes

character(256), dimension(:), allocatable modmain::notes

Definition at line 1306 of file modmain.f90.

◆ np2d

integer, dimension(2) modmain::np2d

Definition at line 1127 of file modmain.f90.

◆ np3d

integer, dimension(3) modmain::np3d

Definition at line 1131 of file modmain.f90.

◆ npapw

integer, parameter modmain::npapw =8

Definition at line 756 of file modmain.f90.

◆ npcmt

integer, dimension(maxspecies) modmain::npcmt

Definition at line 214 of file modmain.f90.

◆ npcmti

integer, dimension(maxspecies) modmain::npcmti

Definition at line 214 of file modmain.f90.

◆ npcmtmax

integer modmain::npcmtmax

Definition at line 216 of file modmain.f90.

◆ npcmttot

integer modmain::npcmttot

Definition at line 218 of file modmain.f90.

◆ npfftg

integer modmain::npfftg

Definition at line 404 of file modmain.f90.

◆ npfftgc

integer modmain::npfftgc

Definition at line 408 of file modmain.f90.

◆ npfftq

integer modmain::npfftq

Definition at line 535 of file modmain.f90.

◆ nplorb

integer, parameter modmain::nplorb =8

Definition at line 784 of file modmain.f90.

◆ npmae

integer modmain::npmae

Definition at line 302 of file modmain.f90.

◆ npmae0

integer modmain::npmae0

Definition at line 302 of file modmain.f90.

◆ npmt

integer, dimension(maxspecies) modmain::npmt

Definition at line 213 of file modmain.f90.

◆ npmti

integer, dimension(maxspecies) modmain::npmti

Definition at line 213 of file modmain.f90.

◆ npmtmax

integer modmain::npmtmax

Definition at line 216 of file modmain.f90.

◆ npp1d

integer modmain::npp1d

Definition at line 1113 of file modmain.f90.

◆ npsd

integer modmain::npsd

Definition at line 626 of file modmain.f90.

◆ nqpt

integer modmain::nqpt

Definition at line 525 of file modmain.f90.

◆ nqptnr

integer modmain::nqptnr

Definition at line 527 of file modmain.f90.

◆ nrcmt

integer, dimension(maxspecies) modmain::nrcmt

Definition at line 173 of file modmain.f90.

◆ nrcmti

integer, dimension(maxspecies) modmain::nrcmti

Definition at line 211 of file modmain.f90.

◆ nrcmtmax

integer modmain::nrcmtmax

Definition at line 175 of file modmain.f90.

◆ nrmt

integer, dimension(maxspecies) modmain::nrmt

Definition at line 150 of file modmain.f90.

◆ nrmti

integer, dimension(maxspecies) modmain::nrmti

Definition at line 211 of file modmain.f90.

◆ nrmtmax

integer modmain::nrmtmax

Definition at line 152 of file modmain.f90.

◆ nrmtscf

real(8) modmain::nrmtscf

Definition at line 148 of file modmain.f90.

◆ nrnucl

integer, dimension(maxspecies) modmain::nrnucl

Definition at line 89 of file modmain.f90.

◆ nrsp

integer, dimension(maxspecies) modmain::nrsp

Definition at line 107 of file modmain.f90.

◆ nrspmax

integer modmain::nrspmax

Definition at line 109 of file modmain.f90.

◆ nrtmsn

integer, dimension(maxspecies) modmain::nrtmsn

Definition at line 95 of file modmain.f90.

◆ nscss

integer modmain::nscss

Definition at line 299 of file modmain.f90.

◆ nsp

integer, dimension(maxstsp,maxspecies) modmain::nsp

Definition at line 121 of file modmain.f90.

◆ nspecies

integer modmain::nspecies

Definition at line 34 of file modmain.f90.

◆ nspinor

integer modmain::nspinor

Definition at line 267 of file modmain.f90.

◆ nspncr

integer modmain::nspncr

Definition at line 942 of file modmain.f90.

◆ nspnfv

integer modmain::nspnfv

Definition at line 289 of file modmain.f90.

◆ nstcr

integer modmain::nstcr

Definition at line 129 of file modmain.f90.

◆ nstfv

integer modmain::nstfv

Definition at line 884 of file modmain.f90.

◆ nstrain

integer modmain::nstrain

Definition at line 1012 of file modmain.f90.

◆ nstsp

integer, dimension(maxspecies) modmain::nstsp

Definition at line 113 of file modmain.f90.

◆ nstspmax

integer modmain::nstspmax

Definition at line 115 of file modmain.f90.

◆ nstsv

integer modmain::nstsv

Definition at line 886 of file modmain.f90.

◆ nswplot

integer modmain::nswplot

Definition at line 1074 of file modmain.f90.

◆ nsymcrys

integer modmain::nsymcrys

Definition at line 358 of file modmain.f90.

◆ nsymkpt

integer modmain::nsymkpt

Definition at line 457 of file modmain.f90.

◆ nsymlat

integer modmain::nsymlat

Definition at line 342 of file modmain.f90.

◆ nsymqpt

integer modmain::nsymqpt

Definition at line 521 of file modmain.f90.

◆ nsymsite

integer, dimension(:), allocatable modmain::nsymsite

Definition at line 374 of file modmain.f90.

◆ ntasks

integer modmain::ntasks

Definition at line 1292 of file modmain.f90.

◆ nvbse

integer modmain::nvbse

Definition at line 1176 of file modmain.f90.

◆ nvbse0

integer modmain::nvbse0

Definition at line 1178 of file modmain.f90.

◆ nvcbse

integer modmain::nvcbse

Definition at line 1186 of file modmain.f90.

◆ nvp1d

integer modmain::nvp1d

Definition at line 1111 of file modmain.f90.

◆ nvxbse

integer modmain::nvxbse

Definition at line 1182 of file modmain.f90.

◆ nwplot

integer modmain::nwplot

Definition at line 1070 of file modmain.f90.

◆ nwrf

integer modmain::nwrf

Definition at line 1165 of file modmain.f90.

◆ nwrite

integer modmain::nwrite

Definition at line 1056 of file modmain.f90.

◆ nxlo

integer modmain::nxlo

Definition at line 838 of file modmain.f90.

◆ nxoapwlo

integer modmain::nxoapwlo

Definition at line 836 of file modmain.f90.

◆ oalo

real(8), dimension(:,:,:), allocatable modmain::oalo

Definition at line 852 of file modmain.f90.

◆ occcr

real(8), dimension(:,:), allocatable modmain::occcr

Definition at line 932 of file modmain.f90.

◆ occmax

real(8) modmain::occmax

Definition at line 898 of file modmain.f90.

◆ occsp

real(8), dimension(maxstsp,maxspecies) modmain::occsp

Definition at line 133 of file modmain.f90.

◆ occsv

real(8), dimension(:,:), allocatable modmain::occsv

Definition at line 902 of file modmain.f90.

◆ ololo

real(8), dimension(:,:,:), allocatable modmain::ololo

Definition at line 854 of file modmain.f90.

◆ omega

real(8) modmain::omega

Definition at line 20 of file modmain.f90.

◆ omega0

real(8) modmain::omega0

Definition at line 20 of file modmain.f90.

◆ omegabz

real(8) modmain::omegabz

Definition at line 22 of file modmain.f90.

◆ omegamt

real(8) modmain::omegamt

Definition at line 169 of file modmain.f90.

◆ optcomp

integer, dimension(3,27) modmain::optcomp

Definition at line 1090 of file modmain.f90.

◆ pi

real(8), parameter modmain::pi =3.1415926535897932385d0

Definition at line 1229 of file modmain.f90.

◆ primcell

logical modmain::primcell

Definition at line 49 of file modmain.f90.

◆ primcell0

logical modmain::primcell0

Definition at line 49 of file modmain.f90.

◆ ptnucl

logical modmain::ptnucl

Definition at line 83 of file modmain.f90.

◆ radkpt

real(8) modmain::radkpt

Definition at line 446 of file modmain.f90.

◆ rbshti

real(8), dimension(:,:), allocatable modmain::rbshti

Definition at line 565 of file modmain.f90.

◆ rbshto

real(8), dimension(:,:), allocatable modmain::rbshto

Definition at line 569 of file modmain.f90.

◆ rcmt

real(8), dimension(:,:), allocatable modmain::rcmt

Definition at line 177 of file modmain.f90.

◆ reducebf

real(8) modmain::reducebf

Definition at line 279 of file modmain.f90.

◆ reducebf0

real(8) modmain::reducebf0

Definition at line 279 of file modmain.f90.

◆ reducek

integer modmain::reducek

Definition at line 455 of file modmain.f90.

◆ reducek0

integer modmain::reducek0

Definition at line 455 of file modmain.f90.

◆ reduceq

integer modmain::reduceq

Definition at line 519 of file modmain.f90.

◆ resoep

real(8) modmain::resoep

Definition at line 1147 of file modmain.f90.

◆ rfshti

real(8), dimension(:,:), allocatable modmain::rfshti

Definition at line 567 of file modmain.f90.

◆ rfshto

real(8), dimension(:,:), allocatable modmain::rfshto

Definition at line 571 of file modmain.f90.

◆ rgkmax

real(8) modmain::rgkmax

Definition at line 493 of file modmain.f90.

◆ rhmg

real(8), dimension(:), allocatable, target modmain::rhmg

Definition at line 612 of file modmain.f90.

◆ rhocr

real(8), dimension(:,:,:), allocatable modmain::rhocr

Definition at line 938 of file modmain.f90.

◆ rhoir

real(8), dimension(:), pointer, contiguous modmain::rhoir

Definition at line 614 of file modmain.f90.

◆ rhomt

real(8), dimension(:,:), pointer, contiguous modmain::rhomt

Definition at line 614 of file modmain.f90.

◆ rhosp

real(8), dimension(:,:), allocatable modmain::rhosp

Definition at line 137 of file modmain.f90.

◆ rlcmt

real(8), dimension(:,:,:), allocatable modmain::rlcmt

Definition at line 181 of file modmain.f90.

◆ rlmt

real(8), dimension(:,:,:), allocatable modmain::rlmt

Definition at line 179 of file modmain.f90.

◆ rmaxsp

real(8), dimension(maxspecies) modmain::rmaxsp

Definition at line 105 of file modmain.f90.

◆ rminsp

real(8), dimension(maxspecies) modmain::rminsp

Definition at line 103 of file modmain.f90.

◆ rmt

real(8), dimension(maxspecies) modmain::rmt

Definition at line 162 of file modmain.f90.

◆ rmt0

real(8), dimension(maxspecies) modmain::rmt0

Definition at line 162 of file modmain.f90.

◆ rmtall

real(8) modmain::rmtall

Definition at line 158 of file modmain.f90.

◆ rmtdelta

real(8) modmain::rmtdelta

Definition at line 160 of file modmain.f90.

◆ rmtl

real(8), dimension(:,:), allocatable modmain::rmtl

Definition at line 167 of file modmain.f90.

◆ rmtscf

real(8) modmain::rmtscf

Definition at line 154 of file modmain.f90.

◆ rndatposc

real(8) modmain::rndatposc

Definition at line 56 of file modmain.f90.

◆ rndbfcmt

real(8) modmain::rndbfcmt

Definition at line 277 of file modmain.f90.

◆ rnucl

real(8), dimension(maxspecies) modmain::rnucl

Definition at line 85 of file modmain.f90.

◆ rotsht

real(8), dimension(3,3) modmain::rotsht

Definition at line 563 of file modmain.f90.

◆ rsp

real(8), dimension(:,:), allocatable modmain::rsp

Definition at line 135 of file modmain.f90.

◆ rtmsn

real(8), dimension(maxspecies) modmain::rtmsn

Definition at line 91 of file modmain.f90.

◆ rwfcr

real(8), dimension(:,:,:,:), allocatable modmain::rwfcr

Definition at line 936 of file modmain.f90.

◆ rwigner

real(8) modmain::rwigner

Definition at line 736 of file modmain.f90.

◆ scissor

real(8) modmain::scissor

Definition at line 908 of file modmain.f90.

◆ scrpath

character(256) modmain::scrpath

Definition at line 1302 of file modmain.f90.

◆ sdescr

character(64) modmain::sdescr

Definition at line 890 of file modmain.f90.

◆ sfacg

complex(8), dimension(:,:), allocatable modmain::sfacg

Definition at line 430 of file modmain.f90.

◆ sfacgk

complex(8), dimension(:,:,:,:), allocatable modmain::sfacgk

Definition at line 509 of file modmain.f90.

◆ socfr

real(8), dimension(:,:), allocatable modmain::socfr

Definition at line 670 of file modmain.f90.

◆ socscf

real(8) modmain::socscf

Definition at line 232 of file modmain.f90.

◆ sol

real(8), parameter modmain::sol =137.035999084d0

Definition at line 1250 of file modmain.f90.

◆ sol_si

real(8), parameter modmain::sol_si =299792458d0

Definition at line 1248 of file modmain.f90.

◆ solsc

real(8) modmain::solsc

Definition at line 1252 of file modmain.f90.

◆ spcore

logical, dimension(maxstsp,maxspecies) modmain::spcore

Definition at line 127 of file modmain.f90.

◆ spfname

character(256), dimension(maxspecies) modmain::spfname

Definition at line 74 of file modmain.f90.

◆ spincore

logical modmain::spincore

Definition at line 940 of file modmain.f90.

◆ spinorb

logical modmain::spinorb

Definition at line 230 of file modmain.f90.

◆ spinorb0

logical modmain::spinorb0

Definition at line 230 of file modmain.f90.

◆ spinpol

logical modmain::spinpol

Definition at line 228 of file modmain.f90.

◆ spinpol0

logical modmain::spinpol0

Definition at line 228 of file modmain.f90.

◆ spinsprl

logical modmain::spinsprl

Definition at line 283 of file modmain.f90.

◆ spinsprl0

logical modmain::spinsprl0

Definition at line 283 of file modmain.f90.

◆ spmass

real(8), dimension(maxspecies) modmain::spmass

Definition at line 101 of file modmain.f90.

◆ spname

character(64), dimension(maxspecies) modmain::spname

Definition at line 76 of file modmain.f90.

◆ sppath

character(256) modmain::sppath

Definition at line 72 of file modmain.f90.

◆ spsymb

character(64), dimension(maxspecies) modmain::spsymb

Definition at line 78 of file modmain.f90.

◆ spze

real(8), dimension(maxspecies) modmain::spze

Definition at line 99 of file modmain.f90.

◆ spzn

real(8), dimension(maxspecies) modmain::spzn

Definition at line 80 of file modmain.f90.

◆ sqados

real(8), dimension(3) modmain::sqados

Definition at line 1098 of file modmain.f90.

◆ ssdph

logical modmain::ssdph

Definition at line 285 of file modmain.f90.

◆ strain

real(8), dimension(3,3,9) modmain::strain

Definition at line 1016 of file modmain.f90.

◆ stress

real(8), dimension(9) modmain::stress

Definition at line 1021 of file modmain.f90.

◆ stressmax

real(8) modmain::stressmax

Definition at line 1025 of file modmain.f90.

◆ stressp

real(8), dimension(9) modmain::stressp

Definition at line 1023 of file modmain.f90.

◆ stype

integer modmain::stype

Definition at line 888 of file modmain.f90.

◆ swidth

real(8) modmain::swidth

Definition at line 892 of file modmain.f90.

◆ swidth0

real(8) modmain::swidth0

Definition at line 892 of file modmain.f90.

◆ sxcscf

real(8) modmain::sxcscf

Definition at line 668 of file modmain.f90.

◆ symkpt

integer, dimension(3,3,48) modmain::symkpt

Definition at line 459 of file modmain.f90.

◆ symlat

integer, dimension(3,3,48) modmain::symlat

Definition at line 344 of file modmain.f90.

◆ symlatc

real(8), dimension(3,3,48) modmain::symlatc

Definition at line 350 of file modmain.f90.

◆ symlatd

integer, dimension(48) modmain::symlatd

Definition at line 346 of file modmain.f90.

◆ symqpt

integer, dimension(3,3,48) modmain::symqpt

Definition at line 523 of file modmain.f90.

◆ symtype

integer modmain::symtype

Definition at line 340 of file modmain.f90.

◆ t0gclq0

logical modmain::t0gclq0

Definition at line 555 of file modmain.f90.

◆ t_si

real(8), parameter modmain::t_si =hbar_si/ha_si

Definition at line 1274 of file modmain.f90.

◆ tafield

logical modmain::tafield

Definition at line 322 of file modmain.f90.

◆ tafsp

logical modmain::tafsp

Definition at line 329 of file modmain.f90.

◆ task

integer modmain::task

Definition at line 1298 of file modmain.f90.

◆ tasks

integer, dimension(maxtasks) modmain::tasks

Definition at line 1296 of file modmain.f90.

◆ tatdisp

logical modmain::tatdisp =.false.

Definition at line 59 of file modmain.f90.

◆ tau0atp

real(8) modmain::tau0atp

Definition at line 1008 of file modmain.f90.

◆ tau0latv

real(8) modmain::tau0latv

Definition at line 1038 of file modmain.f90.

◆ tau0oep

real(8) modmain::tau0oep

Definition at line 1141 of file modmain.f90.

◆ tauatp

real(8), dimension(:), allocatable modmain::tauatp

Definition at line 1010 of file modmain.f90.

◆ taucr

real(8), dimension(:,:,:), allocatable modmain::taucr

Definition at line 674 of file modmain.f90.

◆ taufsm

real(8) modmain::taufsm

Definition at line 265 of file modmain.f90.

◆ tauir

real(8), dimension(:,:), allocatable modmain::tauir

Definition at line 672 of file modmain.f90.

◆ taulatv

real(8), dimension(9) modmain::taulatv

Definition at line 1040 of file modmain.f90.

◆ taumt

real(8), dimension(:,:,:), allocatable modmain::taumt

Definition at line 672 of file modmain.f90.

◆ tauoep

real(8) modmain::tauoep

Definition at line 1141 of file modmain.f90.

◆ tavref

logical modmain::tavref

Definition at line 1029 of file modmain.f90.

◆ tbdip

logical modmain::tbdip

Definition at line 643 of file modmain.f90.

◆ tc_tb09

logical modmain::tc_tb09

Definition at line 680 of file modmain.f90.

◆ tefield

logical modmain::tefield

Definition at line 310 of file modmain.f90.

◆ tefvit

logical modmain::tefvit

Definition at line 868 of file modmain.f90.

◆ tefvr

logical modmain::tefvr

Definition at line 865 of file modmain.f90.

◆ tempk

real(8) modmain::tempk

Definition at line 684 of file modmain.f90.

◆ tevecsv

logical modmain::tevecsv

Definition at line 920 of file modmain.f90.

◆ tfav0

logical modmain::tfav0

Definition at line 1000 of file modmain.f90.

◆ tfav00

logical modmain::tfav00

Definition at line 1000 of file modmain.f90.

◆ tfeqat

logical, dimension(:,:), allocatable modmain::tfeqat

Definition at line 372 of file modmain.f90.

◆ tforce

logical modmain::tforce

Definition at line 986 of file modmain.f90.

◆ tforce0

logical modmain::tforce0

Definition at line 986 of file modmain.f90.

◆ tfr_sp

logical modmain::tfr_sp

Definition at line 818 of file modmain.f90.

◆ timefor

real(8) modmain::timefor

Definition at line 1224 of file modmain.f90.

◆ timefv

real(8) modmain::timefv

Definition at line 1216 of file modmain.f90.

◆ timeinit

real(8) modmain::timeinit

Definition at line 1212 of file modmain.f90.

◆ timemat

real(8) modmain::timemat

Definition at line 1214 of file modmain.f90.

◆ timepot

real(8) modmain::timepot

Definition at line 1222 of file modmain.f90.

◆ timerho

real(8) modmain::timerho

Definition at line 1220 of file modmain.f90.

◆ timesv

real(8) modmain::timesv

Definition at line 1218 of file modmain.f90.

◆ tjr

logical modmain::tjr

Definition at line 620 of file modmain.f90.

◆ tjr0

logical modmain::tjr0

Definition at line 620 of file modmain.f90.

◆ tlast

logical modmain::tlast

Definition at line 1050 of file modmain.f90.

◆ tpdos

logical modmain::tpdos

Definition at line 1082 of file modmain.f90.

◆ tpmae

real(8), dimension(:,:), allocatable modmain::tpmae

Definition at line 304 of file modmain.f90.

◆ trdatdv

logical modmain::trdatdv

Definition at line 62 of file modmain.f90.

◆ trdstate

logical modmain::trdstate =.false.

Definition at line 682 of file modmain.f90.

◆ trestart

logical modmain::trestart

Definition at line 1054 of file modmain.f90.

◆ trhonorm

logical modmain::trhonorm

Definition at line 618 of file modmain.f90.

◆ trmt0

logical modmain::trmt0

Definition at line 165 of file modmain.f90.

◆ trotsht

logical modmain::trotsht =.false.

Definition at line 561 of file modmain.f90.

◆ tscissor

logical modmain::tscissor

Definition at line 906 of file modmain.f90.

◆ tshift

logical modmain::tshift

Definition at line 352 of file modmain.f90.

◆ tshift0

logical modmain::tshift0

Definition at line 352 of file modmain.f90.

◆ tssxc

logical modmain::tssxc

Definition at line 666 of file modmain.f90.

◆ tstop

logical modmain::tstop

Definition at line 1052 of file modmain.f90.

◆ tsyminv

logical modmain::tsyminv

Definition at line 354 of file modmain.f90.

◆ tv0symc

logical, dimension(maxsymcrys) modmain::tv0symc

Definition at line 362 of file modmain.f90.

◆ twopi

real(8), parameter modmain::twopi =6.2831853071795864769d0

Definition at line 1230 of file modmain.f90.

◆ vclir

real(8), dimension(:), allocatable modmain::vclir

Definition at line 624 of file modmain.f90.

◆ vclmt

real(8), dimension(:,:), allocatable modmain::vclmt

Definition at line 624 of file modmain.f90.

◆ vcln

real(8), dimension(:,:), allocatable modmain::vcln

Definition at line 97 of file modmain.f90.

◆ vclp2d

real(8), dimension(3,0:2) modmain::vclp2d

Definition at line 1125 of file modmain.f90.

◆ vclp3d

real(8), dimension(3,0:3) modmain::vclp3d

Definition at line 1129 of file modmain.f90.

◆ vecqc

real(8), dimension(3) modmain::vecqc

Definition at line 1101 of file modmain.f90.

◆ vecql

real(8), dimension(3) modmain::vecql

Definition at line 1101 of file modmain.f90.

◆ version

integer, dimension(3), parameter modmain::version =[10,6,11]

Definition at line 1288 of file modmain.f90.

◆ vgc

real(8), dimension(:,:), allocatable modmain::vgc

Definition at line 420 of file modmain.f90.

◆ vgkc

real(8), dimension(:,:,:,:), allocatable modmain::vgkc

Definition at line 505 of file modmain.f90.

◆ vgkl

real(8), dimension(:,:,:,:), allocatable modmain::vgkl

Definition at line 503 of file modmain.f90.

◆ vkc

real(8), dimension(:,:), allocatable modmain::vkc

Definition at line 473 of file modmain.f90.

◆ vkl

real(8), dimension(:,:), allocatable modmain::vkl

Definition at line 471 of file modmain.f90.

◆ vklem

real(8), dimension(3) modmain::vklem

Definition at line 479 of file modmain.f90.

◆ vkloff

real(8), dimension(3) modmain::vkloff

Definition at line 450 of file modmain.f90.

◆ vkloff0

real(8), dimension(3) modmain::vkloff0

Definition at line 450 of file modmain.f90.

◆ vmaxefc

real(8) modmain::vmaxefc

Definition at line 320 of file modmain.f90.

◆ vmixer

real(8), dimension(:), pointer, contiguous modmain::vmixer

Definition at line 689 of file modmain.f90.

◆ volnucl

real(8), dimension(maxspecies) modmain::volnucl

Definition at line 87 of file modmain.f90.

◆ voltmsn

real(8), dimension(maxspecies) modmain::voltmsn

Definition at line 93 of file modmain.f90.

◆ vplp1d

real(8), dimension(:,:), allocatable modmain::vplp1d

Definition at line 1121 of file modmain.f90.

◆ vqc

real(8), dimension(:,:), allocatable modmain::vqc

Definition at line 547 of file modmain.f90.

◆ vqcss

real(8), dimension(3) modmain::vqcss

Definition at line 295 of file modmain.f90.

◆ vql

real(8), dimension(:,:), allocatable modmain::vql

Definition at line 545 of file modmain.f90.

◆ vqlss

real(8), dimension(3) modmain::vqlss

Definition at line 293 of file modmain.f90.

◆ vrsp

real(8), dimension(:,:), allocatable modmain::vrsp

Definition at line 139 of file modmain.f90.

◆ vsbs

real(8), dimension(:), allocatable, target modmain::vsbs

Definition at line 647 of file modmain.f90.

◆ vsig

complex(8), dimension(:), allocatable modmain::vsig

Definition at line 662 of file modmain.f90.

◆ vsir

real(8), dimension(:), allocatable modmain::vsir

Definition at line 651 of file modmain.f90.

◆ vsirc

real(8), dimension(:), pointer, contiguous modmain::vsirc

Definition at line 653 of file modmain.f90.

◆ vsmt

real(8), dimension(:,:), pointer, contiguous modmain::vsmt

Definition at line 649 of file modmain.f90.

◆ vtcsymc

real(8), dimension(3,maxsymcrys) modmain::vtcsymc

Definition at line 360 of file modmain.f90.

◆ vtlsymc

real(8), dimension(3,maxsymcrys) modmain::vtlsymc

Definition at line 360 of file modmain.f90.

◆ vvlp1d

real(8), dimension(:,:), allocatable modmain::vvlp1d

Definition at line 1117 of file modmain.f90.

◆ vxcir

real(8), dimension(:), allocatable modmain::vxcir

Definition at line 634 of file modmain.f90.

◆ vxcmt

real(8), dimension(:,:), allocatable modmain::vxcmt

Definition at line 634 of file modmain.f90.

◆ vxir

real(8), dimension(:), allocatable modmain::vxir

Definition at line 1143 of file modmain.f90.

◆ vxmt

real(8), dimension(:,:), allocatable modmain::vxmt

Definition at line 1143 of file modmain.f90.

◆ wcrcmt

real(8), dimension(:,:,:), allocatable modmain::wcrcmt

Definition at line 193 of file modmain.f90.

◆ wcrmt

real(8), dimension(:,:,:), allocatable modmain::wcrmt

Definition at line 187 of file modmain.f90.

◆ wkpt

real(8), dimension(:), allocatable modmain::wkpt

Definition at line 475 of file modmain.f90.

◆ wkptnr

real(8) modmain::wkptnr

Definition at line 477 of file modmain.f90.

◆ wplot

real(8), dimension(2) modmain::wplot

Definition at line 1076 of file modmain.f90.

◆ wprcmt

real(8), dimension(:,:,:), allocatable modmain::wprcmt

Definition at line 191 of file modmain.f90.

◆ wprmt

real(8), dimension(:,:,:), allocatable modmain::wprmt

Definition at line 185 of file modmain.f90.

◆ wqpt

real(8), dimension(:), allocatable modmain::wqpt

Definition at line 549 of file modmain.f90.

◆ wqptnr

real(8) modmain::wqptnr

Definition at line 551 of file modmain.f90.

◆ wr2cmt

real(8), dimension(:,:), allocatable modmain::wr2cmt

Definition at line 189 of file modmain.f90.

◆ wr2mt

real(8), dimension(:,:), allocatable modmain::wr2mt

Definition at line 183 of file modmain.f90.

◆ wrf

complex(8), dimension(:), allocatable modmain::wrf

Definition at line 1167 of file modmain.f90.

◆ wsfac

real(8), dimension(2) modmain::wsfac

Definition at line 1105 of file modmain.f90.

◆ wxcir

real(8), dimension(:), allocatable modmain::wxcir

Definition at line 676 of file modmain.f90.

◆ wxcmt

real(8), dimension(:,:), allocatable modmain::wxcmt

Definition at line 676 of file modmain.f90.

◆ xcdescr

character(264) modmain::xcdescr

Definition at line 590 of file modmain.f90.

◆ xcgrad

integer modmain::xcgrad

Definition at line 602 of file modmain.f90.

◆ xcspin

integer modmain::xcspin

Definition at line 592 of file modmain.f90.

◆ xctsp

integer, dimension(3) modmain::xctsp

Definition at line 142 of file modmain.f90.

◆ xctype

integer, dimension(3) modmain::xctype

Definition at line 588 of file modmain.f90.

◆ y00

real(8), parameter modmain::y00 =0.28209479177387814347d0

Definition at line 1233 of file modmain.f90.

◆ y00i

real(8), parameter modmain::y00i =3.54490770181103205460d0

Definition at line 1234 of file modmain.f90.

◆ ylmg

complex(8), dimension(:,:), allocatable modmain::ylmg

Definition at line 428 of file modmain.f90.

◆ zbshti

complex(8), dimension(:,:), allocatable modmain::zbshti

Definition at line 573 of file modmain.f90.

◆ zbshto

complex(8), dimension(:,:), allocatable modmain::zbshto

Definition at line 577 of file modmain.f90.

◆ zfshti

complex(8), dimension(:,:), allocatable modmain::zfshti

Definition at line 575 of file modmain.f90.

◆ zfshto

complex(8), dimension(:,:), allocatable modmain::zfshto

Definition at line 579 of file modmain.f90.

◆ zi

complex(8), parameter modmain::zi =(0.d0, 1.d0)

Definition at line 1239 of file modmain.f90.

◆ zmi

complex(8), parameter modmain::zmi =(0.d0, -1.d0)

Definition at line 1239 of file modmain.f90.

◆ zone

complex(8), parameter modmain::zone =(1.d0, 0.d0)

Definition at line 1238 of file modmain.f90.

◆ zqss

complex(8), dimension(:), allocatable modmain::zqss

Definition at line 287 of file modmain.f90.

◆ zzero

complex(8), parameter modmain::zzero =(0.d0, 0.d0)

Definition at line 1238 of file modmain.f90.