|
| real(8), dimension(3, 3) | modmain::avec |
| |
| real(8), dimension(3, 3) | modmain::avec0 |
| |
| real(8), dimension(3, 3) | modmain::davec |
| |
| real(8), dimension(3, 3) | modmain::ainv |
| |
| real(8), dimension(3, 3) | modmain::bvec |
| |
| real(8), dimension(3, 3) | modmain::bvec0 |
| |
| real(8), dimension(3, 3) | modmain::binv |
| |
| real(8), dimension(3, 3) | modmain::binv0 |
| |
| real(8) | modmain::omega |
| |
| real(8) | modmain::omega0 |
| |
| real(8) | modmain::omegabz |
| |
| real(8) | modmain::epslat |
| |
| integer, parameter | modmain::maxspecies =8 |
| |
| integer, parameter | modmain::maxatoms =200 |
| |
| integer | modmain::nspecies |
| |
| integer, dimension(maxspecies) | modmain::natoms |
| |
| integer, dimension(maxspecies) | modmain::natoms0 |
| |
| integer | modmain::natmmax |
| |
| integer | modmain::natmtot |
| |
| integer | modmain::natmtot0 |
| |
| integer, dimension(maxatoms, maxspecies) | modmain::idxas |
| |
| integer, dimension(maxatoms *maxspecies) | modmain::idxis |
| |
| integer, dimension(maxatoms *maxspecies) | modmain::idxis0 |
| |
| integer, dimension(maxatoms *maxspecies) | modmain::idxia |
| |
| logical | modmain::molecule |
| |
| logical | modmain::primcell |
| |
| logical | modmain::primcell0 |
| |
| real(8), dimension(3, maxatoms, maxspecies) | modmain::atposl |
| |
| real(8), dimension(3, maxatoms, maxspecies) | modmain::atposl0 |
| |
| real(8), dimension(3, maxatoms, maxspecies) | modmain::datposl |
| |
| real(8), dimension(3, maxatoms, maxspecies) | modmain::atposc |
| |
| real(8), dimension(3, maxatoms, maxspecies) | modmain::atposc0 |
| |
| real(8) | modmain::rndatposc |
| |
| logical | modmain::tatdisp =.false. |
| |
| logical | modmain::trdatdv |
| |
| real(8), dimension(3, 0:1, maxatoms, maxspecies) | modmain::atdvc |
| |
| real(8) | modmain::atdfc |
| |
| character(256) | modmain::sppath |
| |
| character(256), dimension(maxspecies) | modmain::spfname |
| |
| character(64), dimension(maxspecies) | modmain::spname |
| |
| character(64), dimension(maxspecies) | modmain::spsymb |
| |
| real(8), dimension(maxspecies) | modmain::spzn |
| |
| logical | modmain::ptnucl |
| |
| real(8), dimension(maxspecies) | modmain::rnucl |
| |
| real(8), dimension(maxspecies) | modmain::volnucl |
| |
| integer, dimension(maxspecies) | modmain::nrnucl |
| |
| real(8), dimension(maxspecies) | modmain::rtmsn |
| |
| real(8), dimension(maxspecies) | modmain::voltmsn |
| |
| integer, dimension(maxspecies) | modmain::nrtmsn |
| |
| real(8), dimension(:,:), allocatable | modmain::vcln |
| |
| real(8), dimension(maxspecies) | modmain::spze |
| |
| real(8), dimension(maxspecies) | modmain::spmass |
| |
| real(8), dimension(maxspecies) | modmain::rminsp |
| |
| real(8), dimension(maxspecies) | modmain::rmaxsp |
| |
| integer, dimension(maxspecies) | modmain::nrsp |
| |
| integer | modmain::nrspmax |
| |
| integer, parameter | modmain::maxstsp =40 |
| |
| integer, dimension(maxspecies) | modmain::nstsp |
| |
| integer | modmain::nstspmax |
| |
| real(8) | modmain::ecvcut |
| |
| real(8) | modmain::esccut |
| |
| integer, dimension(maxstsp, maxspecies) | modmain::nsp |
| |
| integer, dimension(maxstsp, maxspecies) | modmain::lsp |
| |
| integer, dimension(maxstsp, maxspecies) | modmain::ksp |
| |
| logical, dimension(maxstsp, maxspecies) | modmain::spcore |
| |
| integer | modmain::nstcr |
| |
| real(8), dimension(maxstsp, maxspecies) | modmain::evalsp |
| |
| real(8), dimension(maxstsp, maxspecies) | modmain::occsp |
| |
| real(8), dimension(:,:), allocatable | modmain::rsp |
| |
| real(8), dimension(:,:), allocatable | modmain::rhosp |
| |
| real(8), dimension(:,:), allocatable | modmain::vrsp |
| |
| integer, dimension(3) | modmain::xctsp |
| |
| real(8) | modmain::nrmtscf |
| |
| real(8) | modmain::dnrmtscf |
| |
| integer, dimension(maxspecies) | modmain::nrmt |
| |
| integer | modmain::nrmtmax |
| |
| real(8) | modmain::rmtscf |
| |
| integer | modmain::mrmtav |
| |
| real(8) | modmain::rmtall |
| |
| real(8) | modmain::rmtdelta |
| |
| real(8), dimension(maxspecies) | modmain::rmt |
| |
| real(8), dimension(maxspecies) | modmain::rmt0 |
| |
| logical | modmain::trmt0 |
| |
| real(8), dimension(:,:), allocatable | modmain::rmtl |
| |
| real(8) | modmain::omegamt |
| |
| integer | modmain::lradstp |
| |
| integer, dimension(maxspecies) | modmain::nrcmt |
| |
| integer | modmain::nrcmtmax |
| |
| real(8), dimension(:,:), allocatable | modmain::rcmt |
| |
| real(8), dimension(:,:,:), allocatable | modmain::rlmt |
| |
| real(8), dimension(:,:,:), allocatable | modmain::rlcmt |
| |
| real(8), dimension(:,:), allocatable | modmain::wr2mt |
| |
| real(8), dimension(:,:,:), allocatable | modmain::wprmt |
| |
| real(8), dimension(:,:,:), allocatable | modmain::wcrmt |
| |
| real(8), dimension(:,:), allocatable | modmain::wr2cmt |
| |
| real(8), dimension(:,:,:), allocatable | modmain::wprcmt |
| |
| real(8), dimension(:,:,:), allocatable | modmain::wcrcmt |
| |
| integer, parameter | modmain::maxlapw =30 |
| |
| integer | modmain::lmaxapw |
| |
| integer | modmain::dlmaxapw |
| |
| integer | modmain::lmmaxapw |
| |
| integer | modmain::lmaxo |
| |
| integer | modmain::dlmaxo |
| |
| integer | modmain::lmmaxo |
| |
| integer | modmain::lmaxi |
| |
| integer | modmain::lmaxi0 |
| |
| integer | modmain::lmmaxi |
| |
| real(8) | modmain::fracinr |
| |
| integer, dimension(maxspecies) | modmain::nrmti |
| |
| integer, dimension(maxspecies) | modmain::nrcmti |
| |
| integer, dimension(maxspecies) | modmain::npmti |
| |
| integer, dimension(maxspecies) | modmain::npmt |
| |
| integer, dimension(maxspecies) | modmain::npcmti |
| |
| integer, dimension(maxspecies) | modmain::npcmt |
| |
| integer | modmain::npmtmax |
| |
| integer | modmain::npcmtmax |
| |
| integer | modmain::npcmttot |
| |
| integer, dimension(:), allocatable | modmain::ipcmt |
| |
| integer | modmain::msmgmt |
| |
| logical | modmain::spinpol |
| |
| logical | modmain::spinpol0 |
| |
| logical | modmain::spinorb |
| |
| logical | modmain::spinorb0 |
| |
| real(8) | modmain::socscf |
| |
| logical | modmain::bforb |
| |
| logical | modmain::bfdmag |
| |
| integer | modmain::ndmag |
| |
| logical | modmain::ncmag |
| |
| logical | modmain::cmagz |
| |
| logical | modmain::cmagz0 |
| |
| integer | modmain::fsmtype |
| |
| integer | modmain::fsmtype0 |
| |
| real(8), dimension(3) | modmain::momfix |
| |
| real(8), dimension(3) | modmain::momfix0 |
| |
| real(8), dimension(3) | modmain::dmomfix |
| |
| real(8) | modmain::momfixm |
| |
| real(8), dimension(3) | modmain::bfsmc |
| |
| real(8), dimension(3, maxatoms, maxspecies) | modmain::mommtfix |
| |
| real(8), dimension(3, maxatoms, maxspecies) | modmain::mommtfix0 |
| |
| real(8), dimension(maxatoms, maxspecies) | modmain::mommtfixm |
| |
| real(8), dimension(:,:), allocatable | modmain::bfsmcmt |
| |
| real(8) | modmain::taufsm |
| |
| integer | modmain::nspinor |
| |
| real(8), dimension(3) | modmain::bfieldc |
| |
| real(8), dimension(3) | modmain::bfieldc0 |
| |
| real(8), dimension(3) | modmain::bfieldc00 |
| |
| real(8), dimension(3) | modmain::dbfieldc0 |
| |
| real(8), dimension(3, maxatoms, maxspecies) | modmain::bfcmt |
| |
| real(8), dimension(3, maxatoms, maxspecies) | modmain::bfcmt0 |
| |
| real(8), dimension(3, maxatoms, maxspecies) | modmain::bfcmt00 |
| |
| real(8) | modmain::rndbfcmt |
| |
| real(8) | modmain::reducebf |
| |
| real(8) | modmain::reducebf0 |
| |
| real(8) | modmain::deltabf |
| |
| logical | modmain::spinsprl |
| |
| logical | modmain::spinsprl0 |
| |
| logical | modmain::ssdph |
| |
| complex(8), dimension(:), allocatable | modmain::zqss |
| |
| integer | modmain::nspnfv |
| |
| integer, dimension(2) | modmain::jspnfv |
| |
| real(8), dimension(3) | modmain::vqlss |
| |
| real(8), dimension(3) | modmain::dvqlss |
| |
| real(8), dimension(3) | modmain::vqcss |
| |
| integer | modmain::iqss |
| |
| integer | modmain::nscss |
| |
| integer | modmain::npmae0 |
| |
| integer | modmain::npmae |
| |
| real(8), dimension(:,:), allocatable | modmain::tpmae |
| |
| logical | modmain::tefield |
| |
| real(8), dimension(3) | modmain::efieldc |
| |
| real(8), dimension(3) | modmain::efieldl |
| |
| real(8), dimension(:,:), allocatable | modmain::efcmt |
| |
| real(8) | modmain::dmaxefc |
| |
| real(8) | modmain::vmaxefc |
| |
| logical | modmain::tafield |
| |
| real(8), dimension(3) | modmain::afieldc |
| |
| real(8), dimension(3) | modmain::afieldc0 |
| |
| real(8), dimension(3) | modmain::dafieldc |
| |
| real(8), dimension(3) | modmain::afieldl |
| |
| logical | modmain::tafsp |
| |
| real(8), dimension(3, 3) | modmain::afspc |
| |
| real(8), dimension(3, 3) | modmain::dafspc |
| |
| integer | modmain::symtype |
| |
| integer | modmain::nsymlat |
| |
| integer, dimension(3, 3, 48) | modmain::symlat |
| |
| integer, dimension(48) | modmain::symlatd |
| |
| integer, dimension(48) | modmain::isymlat |
| |
| real(8), dimension(3, 3, 48) | modmain::symlatc |
| |
| logical | modmain::tshift |
| |
| logical | modmain::tshift0 |
| |
| logical | modmain::tsyminv |
| |
| integer, parameter | modmain::maxsymcrys =192 |
| |
| integer | modmain::nsymcrys |
| |
| real(8), dimension(3, maxsymcrys) | modmain::vtlsymc |
| |
| real(8), dimension(3, maxsymcrys) | modmain::vtcsymc |
| |
| logical, dimension(maxsymcrys) | modmain::tv0symc |
| |
| integer, dimension(maxsymcrys) | modmain::lsplsymc |
| |
| integer, dimension(maxsymcrys) | modmain::lspnsymc |
| |
| integer, dimension(:,:,:), allocatable | modmain::ieqatom |
| |
| logical, dimension(:,:,:), allocatable | modmain::eqatoms |
| |
| logical, dimension(:,:), allocatable | modmain::tfeqat |
| |
| integer, dimension(:), allocatable | modmain::nsymsite |
| |
| integer, dimension(:,:), allocatable | modmain::lsplsyms |
| |
| integer, dimension(:,:), allocatable | modmain::lspnsyms |
| |
| real(8) | modmain::gmaxvr |
| |
| real(8) | modmain::dgmaxvr |
| |
| integer, dimension(3) | modmain::ngridg |
| |
| integer, dimension(3) | modmain::ngridg0 |
| |
| integer, dimension(3) | modmain::ngdgc |
| |
| integer | modmain::ngtot |
| |
| integer | modmain::ngtot0 |
| |
| integer | modmain::ngtc |
| |
| integer, dimension(2, 3) | modmain::intgv |
| |
| integer | modmain::ngvec |
| |
| integer | modmain::ngvc |
| |
| integer, dimension(:,:), allocatable | modmain::ivg |
| |
| integer, dimension(:,:), allocatable | modmain::ivg0 |
| |
| integer, dimension(:,:,:), allocatable | modmain::ivgig |
| |
| integer | modmain::npfftg |
| |
| integer, dimension(:), allocatable | modmain::igfft |
| |
| integer, dimension(:), allocatable | modmain::igfft0 |
| |
| integer | modmain::npfftgc |
| |
| integer, dimension(:), allocatable | modmain::igfc |
| |
| integer | modmain::nfgrz |
| |
| integer | modmain::nfgrzc |
| |
| integer, dimension(:), allocatable | modmain::igrzf |
| |
| integer, dimension(:), allocatable | modmain::igrzfc |
| |
| real(8), dimension(:,:), allocatable | modmain::vgc |
| |
| real(8), dimension(:), allocatable | modmain::gc |
| |
| real(8), dimension(:), allocatable | modmain::gclg |
| |
| real(8), dimension(:,:,:), allocatable | modmain::jlgrmt |
| |
| complex(8), dimension(:,:), allocatable | modmain::ylmg |
| |
| complex(8), dimension(:,:), allocatable | modmain::sfacg |
| |
| real(8), dimension(:,:), allocatable | modmain::ffacg |
| |
| complex(8), dimension(:), allocatable | modmain::cfunig |
| |
| real(8), dimension(:), allocatable | modmain::cfunir |
| |
| real(8), dimension(:), allocatable | modmain::cfrc |
| |
| logical | modmain::autokpt |
| |
| logical | modmain::autokpt0 |
| |
| real(8) | modmain::radkpt |
| |
| integer, dimension(3) | modmain::ngridk |
| |
| integer, dimension(3) | modmain::ngridk0 |
| |
| integer, dimension(3) | modmain::dngridk |
| |
| real(8), dimension(3) | modmain::vkloff |
| |
| real(8), dimension(3) | modmain::vkloff0 |
| |
| integer | modmain::reducek |
| |
| integer | modmain::reducek0 |
| |
| integer | modmain::nsymkpt |
| |
| integer, dimension(3, 3, 48) | modmain::symkpt |
| |
| integer | modmain::nkpt |
| |
| integer | modmain::nkptnr |
| |
| integer, dimension(:,:), allocatable | modmain::ivk |
| |
| integer, dimension(:,:,:), allocatable | modmain::ivkik |
| |
| integer, dimension(:,:,:), allocatable | modmain::ivkiknr |
| |
| real(8), dimension(:,:), allocatable | modmain::vkl |
| |
| real(8), dimension(:,:), allocatable | modmain::vkc |
| |
| real(8), dimension(:), allocatable | modmain::wkpt |
| |
| real(8) | modmain::wkptnr |
| |
| real(8), dimension(3) | modmain::vklem |
| |
| real(8) | modmain::deltaem |
| |
| integer | modmain::ndspem |
| |
| integer | modmain::nkspolar |
| |
| integer | modmain::isgkmax |
| |
| real(8) | modmain::rgkmax |
| |
| real(8) | modmain::drgkmax |
| |
| real(8) | modmain::gkmax |
| |
| integer, dimension(:,:), allocatable | modmain::ngk |
| |
| integer | modmain::ngkmax |
| |
| integer, dimension(:,:,:), allocatable | modmain::igkig |
| |
| real(8), dimension(:,:,:,:), allocatable | modmain::vgkl |
| |
| real(8), dimension(:,:,:,:), allocatable | modmain::vgkc |
| |
| real(8), dimension(:,:,:), allocatable | modmain::gkc |
| |
| complex(8), dimension(:,:,:,:), allocatable | modmain::sfacgk |
| |
| integer, dimension(3) | modmain::ngridq |
| |
| integer, dimension(2, 3) | modmain::intq |
| |
| integer | modmain::reduceq |
| |
| integer | modmain::nsymqpt |
| |
| integer, dimension(3, 3, 48) | modmain::symqpt |
| |
| integer | modmain::nqpt |
| |
| integer | modmain::nqptnr |
| |
| integer, dimension(:,:), allocatable | modmain::ivq |
| |
| integer, dimension(:,:,:), allocatable | modmain::ivqiq |
| |
| integer, dimension(:,:,:), allocatable | modmain::ivqiqnr |
| |
| integer | modmain::npfftq |
| |
| integer, dimension(:), allocatable | modmain::iqfft |
| |
| integer | modmain::nfqrz |
| |
| integer, dimension(:), allocatable | modmain::ifqrz |
| |
| integer, dimension(:), allocatable | modmain::iqrzf |
| |
| real(8), dimension(:,:), allocatable | modmain::vql |
| |
| real(8), dimension(:,:), allocatable | modmain::vqc |
| |
| real(8), dimension(:), allocatable | modmain::wqpt |
| |
| real(8) | modmain::wqptnr |
| |
| real(8), dimension(:), allocatable | modmain::gclq |
| |
| logical | modmain::t0gclq0 |
| |
| logical | modmain::trotsht =.false. |
| |
| real(8), dimension(3, 3) | modmain::rotsht |
| |
| real(8), dimension(:,:), allocatable | modmain::rbshti |
| |
| real(8), dimension(:,:), allocatable | modmain::rfshti |
| |
| real(8), dimension(:,:), allocatable | modmain::rbshto |
| |
| real(8), dimension(:,:), allocatable | modmain::rfshto |
| |
| complex(8), dimension(:,:), allocatable | modmain::zbshti |
| |
| complex(8), dimension(:,:), allocatable | modmain::zfshti |
| |
| complex(8), dimension(:,:), allocatable | modmain::zbshto |
| |
| complex(8), dimension(:,:), allocatable | modmain::zfshto |
| |
| complex(4), dimension(:,:), allocatable | modmain::cbshti |
| |
| complex(4), dimension(:,:), allocatable | modmain::cfshti |
| |
| complex(4), dimension(:,:), allocatable | modmain::cbshto |
| |
| complex(4), dimension(:,:), allocatable | modmain::cfshto |
| |
| integer, dimension(3) | modmain::xctype |
| |
| character(264) | modmain::xcdescr |
| |
| integer | modmain::xcspin |
| |
| integer | modmain::xcgrad |
| |
| real(8) | modmain::dncgga |
| |
| integer, dimension(3) | modmain::ktype |
| |
| character(264) | modmain::kdescr |
| |
| integer | modmain::kgrad |
| |
| real(8), dimension(:), allocatable, target | modmain::rhmg |
| |
| real(8), dimension(:,:), pointer, contiguous | modmain::rhomt |
| |
| real(8), dimension(:), pointer, contiguous | modmain::rhoir |
| |
| real(8), dimension(:,:,:), pointer, contiguous | modmain::magmt |
| |
| real(8), dimension(:,:), pointer, contiguous | modmain::magir |
| |
| logical | modmain::trhonorm |
| |
| logical | modmain::tjr |
| |
| logical | modmain::tjr0 |
| |
| real(8), dimension(:,:,:), allocatable | modmain::jrmt |
| |
| real(8), dimension(:,:), allocatable | modmain::jrir |
| |
| real(8), dimension(:,:), allocatable | modmain::vclmt |
| |
| real(8), dimension(:), allocatable | modmain::vclir |
| |
| integer | modmain::npsd |
| |
| integer | modmain::lnpsd |
| |
| real(8), dimension(:,:), allocatable | modmain::exmt |
| |
| real(8), dimension(:), allocatable | modmain::exir |
| |
| real(8), dimension(:,:), allocatable | modmain::ecmt |
| |
| real(8), dimension(:), allocatable | modmain::ecir |
| |
| real(8), dimension(:,:), allocatable | modmain::vxcmt |
| |
| real(8), dimension(:), allocatable | modmain::vxcir |
| |
| real(8), dimension(:,:,:), allocatable | modmain::bxcmt |
| |
| real(8), dimension(:,:), allocatable | modmain::bxcir |
| |
| real(8), dimension(:,:,:), allocatable | modmain::bdmt |
| |
| real(8), dimension(:,:), allocatable | modmain::bdir |
| |
| real(8), dimension(:,:), allocatable | modmain::bdmta |
| |
| logical | modmain::tbdip |
| |
| real(8) | modmain::bdipscf |
| |
| real(8), dimension(:), allocatable, target | modmain::vsbs |
| |
| real(8), dimension(:,:), pointer, contiguous | modmain::vsmt |
| |
| real(8), dimension(:), allocatable | modmain::vsir |
| |
| real(8), dimension(:), pointer, contiguous | modmain::vsirc |
| |
| real(8), dimension(:,:,:), pointer, contiguous | modmain::bsmt |
| |
| real(8), dimension(:,:), allocatable | modmain::bsir |
| |
| real(8), dimension(:,:), pointer, contiguous | modmain::bsirc |
| |
| complex(8), dimension(:), allocatable | modmain::vsig |
| |
| logical | modmain::nosource |
| |
| logical | modmain::tssxc |
| |
| real(8) | modmain::sxcscf |
| |
| real(8) | modmain::dsxcscf |
| |
| real(8), dimension(:,:), allocatable | modmain::socfr |
| |
| real(8), dimension(:,:,:), allocatable | modmain::taumt |
| |
| real(8), dimension(:,:), allocatable | modmain::tauir |
| |
| real(8), dimension(:,:,:), allocatable | modmain::taucr |
| |
| real(8), dimension(:,:), allocatable | modmain::wxcmt |
| |
| real(8), dimension(:), allocatable | modmain::wxcir |
| |
| real(8) | modmain::c_tb09 |
| |
| logical | modmain::tc_tb09 |
| |
| logical | modmain::trdstate =.false. |
| |
| real(8) | modmain::tempk |
| |
| logical | modmain::mixrho |
| |
| real(8), dimension(:), pointer, contiguous | modmain::vmixer |
| |
| integer | modmain::mixtype |
| |
| character(64) | modmain::mixdescr |
| |
| logical | modmain::mixsave |
| |
| real(8), dimension(2) | modmain::amixpm |
| |
| integer | modmain::mixsdb |
| |
| real(8), dimension(2) | modmain::broydpm |
| |
| real(8) | modmain::epschg |
| |
| real(8) | modmain::chgzn |
| |
| real(8), dimension(maxspecies) | modmain::chgcr |
| |
| real(8) | modmain::chgcrtot |
| |
| real(8), dimension(:), allocatable | modmain::chgcrlk |
| |
| real(8) | modmain::chgval |
| |
| real(8) | modmain::chgexs |
| |
| real(8) | modmain::dchgexs |
| |
| real(8) | modmain::chgtot |
| |
| real(8) | modmain::chgcalc |
| |
| real(8) | modmain::chgir |
| |
| real(8), dimension(:), allocatable | modmain::chgmt |
| |
| real(8) | modmain::chgmttot |
| |
| real(8) | modmain::rwigner |
| |
| real(8), dimension(3) | modmain::momtot |
| |
| real(8) | modmain::momtotm |
| |
| real(8), dimension(3) | modmain::momir |
| |
| real(8), dimension(:,:), allocatable | modmain::mommt |
| |
| real(8), dimension(3) | modmain::mommttot |
| |
| real(8), dimension(3) | modmain::jtot |
| |
| real(8) | modmain::jtotm |
| |
| integer, parameter | modmain::maxapword =3 |
| |
| integer, parameter | modmain::npapw =8 |
| |
| integer, dimension(0:maxlapw, maxspecies) | modmain::apword |
| |
| integer | modmain::apwordmax |
| |
| integer, dimension(maxspecies) | modmain::lmoapw |
| |
| real(8) | modmain::deapw |
| |
| real(8), dimension(maxapword, 0:maxlapw, maxspecies) | modmain::apwe0 |
| |
| real(8), dimension(:,:,:), allocatable | modmain::apwe |
| |
| integer, dimension(maxapword, 0:maxlapw, maxspecies) | modmain::apwdm |
| |
| logical, dimension(maxapword, 0:maxlapw, maxspecies) | modmain::apwve |
| |
| real(8), dimension(:,:,:,:,:), allocatable | modmain::apwfr |
| |
| real(4), dimension(:,:,:,:), allocatable | modmain::apwfr_sp |
| |
| real(8), dimension(:,:,:), allocatable | modmain::apwdfr |
| |
| integer, parameter | modmain::maxlorb =200 |
| |
| integer, parameter | modmain::maxlorbord =4 |
| |
| integer, parameter | modmain::nplorb =8 |
| |
| integer, dimension(maxspecies) | modmain::nlorb |
| |
| integer | modmain::nlomax |
| |
| integer | modmain::nlotot |
| |
| integer, dimension(maxlorb, maxspecies) | modmain::lorbord |
| |
| integer | modmain::lorbordmax |
| |
| integer, dimension(maxlorb, maxspecies) | modmain::lorbl |
| |
| integer | modmain::lolmax |
| |
| integer | modmain::lolmmax |
| |
| real(8) | modmain::delorb |
| |
| real(8), dimension(maxlorbord, maxlorb, maxspecies) | modmain::lorbe0 |
| |
| integer, dimension(maxlorb, maxspecies) | modmain::idxelo |
| |
| real(8), dimension(:,:,:), allocatable | modmain::lorbe |
| |
| integer, dimension(maxlorbord, maxlorb, maxspecies) | modmain::lorbdm |
| |
| logical, dimension(maxlorbord, maxlorb, maxspecies) | modmain::lorbve |
| |
| real(8), dimension(:,:,:,:), allocatable | modmain::lofr |
| |
| real(4), dimension(:,:,:), allocatable | modmain::lofr_sp |
| |
| logical | modmain::tfr_sp |
| |
| real(8) | modmain::epsband |
| |
| real(8) | modmain::demaxbnd |
| |
| real(8) | modmain::e0min |
| |
| logical | modmain::autolinengy |
| |
| real(8) | modmain::dlefe |
| |
| logical | modmain::lorbcnd |
| |
| integer | modmain::lorbordc |
| |
| integer | modmain::nxoapwlo |
| |
| integer | modmain::nxlo |
| |
| integer, dimension(maxspecies) | modmain::nlmwf |
| |
| integer, dimension(:,:), allocatable | modmain::nmat |
| |
| integer | modmain::nmatmax |
| |
| integer, dimension(:,:,:), allocatable | modmain::idxlo |
| |
| real(8), dimension(:,:,:), allocatable | modmain::oalo |
| |
| real(8), dimension(:,:,:), allocatable | modmain::ololo |
| |
| real(8), dimension(:,:,:,:,:,:), allocatable | modmain::haa |
| |
| real(8), dimension(:,:,:,:,:), allocatable | modmain::hloa |
| |
| real(8), dimension(:,:,:,:), allocatable | modmain::hlolo |
| |
| complex(8), dimension(:,:,:), allocatable | modmain::gntyry |
| |
| logical | modmain::tefvr |
| |
| logical | modmain::tefvit |
| |
| integer | modmain::minitefv |
| |
| integer | modmain::maxitefv |
| |
| real(8) | modmain::befvit |
| |
| real(8) | modmain::epsefvit |
| |
| real(8) | modmain::nempty0 |
| |
| real(8) | modmain::dnempty0 |
| |
| integer | modmain::nempty |
| |
| integer | modmain::nstfv |
| |
| integer | modmain::nstsv |
| |
| integer | modmain::stype |
| |
| character(64) | modmain::sdescr |
| |
| real(8) | modmain::swidth |
| |
| real(8) | modmain::swidth0 |
| |
| logical | modmain::autoswidth |
| |
| real(8) | modmain::mstar |
| |
| real(8) | modmain::occmax |
| |
| real(8) | modmain::epsocc |
| |
| real(8), dimension(:,:), allocatable | modmain::occsv |
| |
| real(8) | modmain::efermi |
| |
| logical | modmain::tscissor |
| |
| real(8) | modmain::scissor |
| |
| real(8) | modmain::fermidos |
| |
| real(8), dimension(2) | modmain::bandgap |
| |
| integer, dimension(3) | modmain::ikgap |
| |
| real(8) | modmain::evaltol |
| |
| real(8), dimension(:,:), allocatable | modmain::evalsv |
| |
| logical | modmain::tevecsv |
| |
| integer, parameter | modmain::maxkst =20 |
| |
| integer | modmain::nkstlist |
| |
| integer, dimension(2, maxkst) | modmain::kstlist |
| |
| real(8), dimension(:,:), allocatable | modmain::occcr |
| |
| real(8), dimension(:,:), allocatable | modmain::evalcr |
| |
| real(8), dimension(:,:,:,:), allocatable | modmain::rwfcr |
| |
| real(8), dimension(:,:,:), allocatable | modmain::rhocr |
| |
| logical | modmain::spincore |
| |
| integer | modmain::nspncr |
| |
| real(8) | modmain::evalsum |
| |
| real(8) | modmain::engykn |
| |
| real(8) | modmain::engykncr |
| |
| real(8) | modmain::engynn |
| |
| real(8) | modmain::engyen |
| |
| real(8) | modmain::engyhar |
| |
| real(8) | modmain::engycl |
| |
| real(8) | modmain::engyvcl |
| |
| real(8) | modmain::engymad |
| |
| real(8) | modmain::engyvxc |
| |
| real(8) | modmain::engybxc |
| |
| real(8) | modmain::engybext |
| |
| real(8) | modmain::engyx |
| |
| real(8) | modmain::engyc |
| |
| real(8) | modmain::entrpy |
| |
| real(8) | modmain::engyts |
| |
| real(8) | modmain::engytot |
| |
| logical | modmain::tforce |
| |
| logical | modmain::tforce0 |
| |
| real(8), dimension(:,:), allocatable | modmain::forcehf |
| |
| real(8), dimension(:,:), allocatable | modmain::forcetot |
| |
| real(8), dimension(:,:), allocatable | modmain::forcetotp |
| |
| real(8) | modmain::forcemax |
| |
| real(8) | modmain::maxforce |
| |
| logical | modmain::tfav0 |
| |
| logical | modmain::tfav00 |
| |
| integer | modmain::atpopt |
| |
| integer | modmain::maxatpstp |
| |
| real(8) | modmain::tau0atp |
| |
| real(8), dimension(:), allocatable | modmain::tauatp |
| |
| integer | modmain::nstrain |
| |
| integer | modmain::istrain =0 |
| |
| real(8), dimension(3, 3, 9) | modmain::strain |
| |
| real(8) | modmain::deltast |
| |
| real(8), dimension(9) | modmain::stress |
| |
| real(8), dimension(9) | modmain::stressp |
| |
| real(8) | modmain::stressmax |
| |
| real(8), dimension(3, 3) | modmain::avecref |
| |
| logical | modmain::tavref |
| |
| integer | modmain::latvopt |
| |
| integer | modmain::maxlatvstp |
| |
| real(8) | modmain::tau0latv |
| |
| real(8), dimension(9) | modmain::taulatv |
| |
| integer | modmain::maxscl |
| |
| integer | modmain::maxscl0 |
| |
| integer | modmain::iscl |
| |
| logical | modmain::tlast |
| |
| logical | modmain::tstop |
| |
| logical | modmain::trestart |
| |
| integer | modmain::nwrite |
| |
| real(8) | modmain::epspot |
| |
| real(8) | modmain::epsengy |
| |
| real(8) | modmain::epsforce |
| |
| real(8) | modmain::epsstress |
| |
| integer | modmain::nwplot |
| |
| integer | modmain::ngrkf |
| |
| integer | modmain::nswplot |
| |
| real(8), dimension(2) | modmain::wplot |
| |
| integer | modmain::lmaxdos |
| |
| logical | modmain::dosocc |
| |
| logical | modmain::tpdos |
| |
| logical | modmain::dosmsum |
| |
| logical | modmain::dosssum |
| |
| integer | modmain::noptcomp |
| |
| integer, dimension(3, 27) | modmain::optcomp |
| |
| logical | modmain::intraband |
| |
| logical | modmain::lmirep |
| |
| real(8), dimension(3) | modmain::sqados |
| |
| real(8), dimension(3) | modmain::vecql |
| |
| real(8), dimension(3) | modmain::vecqc |
| |
| real(8) | modmain::emaxelnes |
| |
| real(8), dimension(2) | modmain::wsfac |
| |
| integer | modmain::nvp1d |
| |
| integer | modmain::npp1d |
| |
| integer | modmain::ip01d |
| |
| real(8), dimension(:,:), allocatable | modmain::vvlp1d |
| |
| real(8), dimension(:), allocatable | modmain::dvp1d |
| |
| real(8), dimension(:,:), allocatable | modmain::vplp1d |
| |
| real(8), dimension(:), allocatable | modmain::dpp1d |
| |
| real(8), dimension(3, 0:2) | modmain::vclp2d |
| |
| integer, dimension(2) | modmain::np2d |
| |
| real(8), dimension(3, 0:3) | modmain::vclp3d |
| |
| integer, dimension(3) | modmain::np3d |
| |
| integer | modmain::ncrmax |
| |
| integer | modmain::maxitoep |
| |
| real(8) | modmain::tau0oep |
| |
| real(8) | modmain::tauoep |
| |
| real(8), dimension(:,:), allocatable | modmain::vxmt |
| |
| real(8), dimension(:), allocatable | modmain::vxir |
| |
| real(8), dimension(:,:,:), allocatable | modmain::bxmt |
| |
| real(8), dimension(:,:), allocatable | modmain::bxir |
| |
| real(8), dimension(:,:), allocatable | modmain::dvxmt |
| |
| real(8), dimension(:), allocatable | modmain::dvxir |
| |
| real(8), dimension(:,:,:), allocatable | modmain::dbxmt |
| |
| real(8), dimension(:,:), allocatable | modmain::dbxir |
| |
| real(8) | modmain::resoep |
| |
| logical | modmain::hybrid |
| |
| logical | modmain::hybrid0 |
| |
| real(8) | modmain::hybridc |
| |
| real(8) | modmain::gmaxrf |
| |
| real(8) | modmain::emaxrf |
| |
| integer | modmain::ngrf |
| |
| integer | modmain::mbwgrf |
| |
| integer | modmain::nwrf |
| |
| complex(8), dimension(:), allocatable | modmain::wrf |
| |
| integer | modmain::njcmax |
| |
| integer | modmain::nvbse |
| |
| integer | modmain::ncbse |
| |
| integer | modmain::nvbse0 |
| |
| integer | modmain::ncbse0 |
| |
| integer, parameter | modmain::maxxbse =20 |
| |
| integer | modmain::nvxbse |
| |
| integer | modmain::ncxbse |
| |
| integer, dimension(maxxbse) | modmain::istxbse |
| |
| integer, dimension(maxxbse) | modmain::jstxbse |
| |
| integer | modmain::nvcbse |
| |
| integer | modmain::nbbse |
| |
| integer | modmain::nmbse |
| |
| integer, dimension(:,:), allocatable | modmain::istbse |
| |
| integer, dimension(:,:), allocatable | modmain::jstbse |
| |
| integer, dimension(:,:,:), allocatable | modmain::ijkbse |
| |
| complex(8), dimension(:,:), allocatable | modmain::hmlbse |
| |
| real(8), dimension(:), allocatable | modmain::evalbse |
| |
| logical | modmain::bsefull |
| |
| logical | modmain::hxbse |
| |
| logical | modmain::hdbse |
| |
| real(8) | modmain::timeinit |
| |
| real(8) | modmain::timemat |
| |
| real(8) | modmain::timefv |
| |
| real(8) | modmain::timesv |
| |
| real(8) | modmain::timerho |
| |
| real(8) | modmain::timepot |
| |
| real(8) | modmain::timefor |
| |
| real(8), parameter | modmain::pi =3.1415926535897932385d0 |
| |
| real(8), parameter | modmain::twopi =6.2831853071795864769d0 |
| |
| real(8), parameter | modmain::fourpi =12.566370614359172954d0 |
| |
| real(8), parameter | modmain::y00 =0.28209479177387814347d0 |
| |
| real(8), parameter | modmain::y00i =3.54490770181103205460d0 |
| |
| complex(4), parameter | modmain::czero =(0.e0, 0.e0) |
| |
| complex(4), parameter | modmain::cone =(1.e0, 0.e0) |
| |
| complex(4), parameter | modmain::ci =(0.e0, 1.e0) |
| |
| complex(4), parameter | modmain::cmi =(0.e0, -1.e0) |
| |
| complex(8), parameter | modmain::zzero =(0.d0, 0.d0) |
| |
| complex(8), parameter | modmain::zone =(1.d0, 0.d0) |
| |
| complex(8), parameter | modmain::zi =(0.d0, 1.d0) |
| |
| complex(8), parameter | modmain::zmi =(0.d0, -1.d0) |
| |
| real(8), parameter | modmain::h_si =6.62607015d-34 |
| |
| real(8), parameter | modmain::hbar_si =h_si/twopi |
| |
| real(8), parameter | modmain::sol_si =299792458d0 |
| |
| real(8), parameter | modmain::sol =137.035999084d0 |
| |
| real(8) | modmain::solsc |
| |
| real(8), parameter | modmain::ha_si =4.3597447222071d-18 |
| |
| real(8), parameter | modmain::ha_ev =27.211386245988d0 |
| |
| real(8), parameter | modmain::ha_im =ha_si/(h_si*sol_si) |
| |
| real(8), parameter | modmain::kb_si =1.380649d-23 |
| |
| real(8), parameter | modmain::kboltz =kb_si/ha_si |
| |
| real(8), parameter | modmain::e_si =1.602176634d-19 |
| |
| real(8), parameter | modmain::br_si =0.529177210903d-10 |
| |
| real(8), parameter | modmain::br_ang =br_si*1.d10 |
| |
| real(8), parameter | modmain::b_si =hbar_si/(e_si*br_si**2) |
| |
| real(8), parameter | modmain::ef_si =ha_si/(e_si*br_si) |
| |
| real(8), parameter | modmain::t_si =hbar_si/ha_si |
| |
| real(8), parameter | modmain::gfacte =2.00231930436256d0 |
| |
| real(8), parameter | modmain::em_si =9.1093837015d-31 |
| |
| real(8), parameter | modmain::amu_si =1.66053906660d-27 |
| |
| real(8), parameter | modmain::amu =amu_si/em_si |
| |
| integer, dimension(3), parameter | modmain::version =[10,6,11] |
| |
| integer, parameter | modmain::maxtasks =40 |
| |
| integer | modmain::ntasks |
| |
| integer | modmain::itask |
| |
| integer, dimension(maxtasks) | modmain::tasks |
| |
| integer | modmain::task |
| |
| character(256) | modmain::filext ='.OUT' |
| |
| character(256) | modmain::scrpath |
| |
| integer | modmain::notelns |
| |
| character(256), dimension(:), allocatable | modmain::notes |
| |
1.9.8