/dports/science/py-abipy/abipy-0.9.0/abipy/examples/flows/ |
H A D | run_conducwork.py | 19 def make_scf_input(structure, pseudos, ngkpt=(2,2,2), shiftk=(0,0,0), argument 35 def make_nscf_input(structure, pseudos, ngkpt=(2,2,2), shiftk=(0,0,0), argument
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H A D | run_raman_bse.py | 55 def raman_work(structure, pseudos, shiftk, paral_kgb=1): argument
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H A D | run_raman_optic.py | 57 def raman_work(structure, pseudos, ngkpt, shiftk): argument
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/dports/science/berkeleygw/BGW-2.0.0/MeanField/ABINIT/ |
H A D | abi2bgw_nc_h5.py | 58 shiftk=[0.,0.,0.], argument
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/gw/Transfer/ |
H A D | fegrad.f90 | 1 subroutine fegrad(enrgy,bantot,rprimd,ngkpt,kpt,nkpt,shiftk,ikndx,indxkbnd,ncband,egrad) argument 6 double precision :: enrgy(bantot),rprimd(3,3),shiftk(3),kpt(3,nkpt) local
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H A D | subint.f90 | 1 subroutine fvq2(iqq,shiftk,shiftkq,bmet,ngkpt,ipw1,ipw2,ipwlf,npwlf,vq2) argument 5 double precision :: shiftk(3),shiftkq(3),bmet(3,3) local 278 subroutine subint(mass,ikk,igb,xk,iqq,shiftk,shiftkq,lossv,ww,iwpt,bmet, & argument 286 double precision :: bmet(3,3),rlr,abr,pi,ek,shiftk(3),shiftkq(3),ww local 549 subroutine subint2(iqq,shiftk,shiftkq,lossv,enval,ww,iwpt,bmet,iqndx,ngkpt, & argument 557 double precision :: bmet(3,3),rlr,abr,pi,ek,shiftk(3),shiftkq(3),ww local
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H A D | mkbser.f90 | 4 & vol,pi,xred,kpt,shiftk,cg,pwmatel,tpwmatel,projwf,bser) argument 15 double precision :: kpt(3,nkpt),shiftk(3) local
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H A D | testME.f90 | 2 & pi,nsppol,shiftk,npw,igmx,igmn,ipaw,nsym,nkpt,ncg,bantot,npwt,nlmn, & argument 15 double precision :: shiftk(3) local 155 & pi,nsppol,shiftk,npw,igmx,igmn,ipaw,nsym,nkpt,ncg,bantot,npwt,nlmn, & argument 167 double precision :: shiftk(3) local 370 & pi,nsppol,shiftk,npw,igmx,igmn,ipaw,nsym,nkpt,ncg,bantot,npwt,nlmn, & argument 385 double precision :: shiftk(3) local
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H A D | rwgw.f90 | 243 subroutine mkiptind(shiftk,nsym,nkpt,kpt,nkc,ist,ind,symrel,iptind) argument 246 double precision :: kpt(3,nkpt),shiftk(3) local
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H A D | mksecspec.f90 | 4 & nsppol,shiftk,npw,igmx,igmn,ipaw,nsym,nkpt, & argument 30 double precision :: shiftk(3) local 220 & nsppol,shiftk,npw,igmx,igmn,ipaw,nsym,nkpt, & argument 247 double precision :: shiftk(3) local
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H A D | mkrho.f90 | 9 & nband,nbandq,nsppol,shiftk,shiftkq,pola,polb) argument 21 double precision :: kpt(3,nkpt),kptq(3,nkptq),shiftk(3),shiftkq(3) local
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H A D | elloss.f90 | 9 & nband,nbandq,nsppol,shiftk,shiftkq,cse,strate) argument 22 double precision :: kpt(3,nkpt),kptq(3,nkptq),shiftk(3),shiftkq(3) local
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H A D | rspfn.f90 | 25 double precision :: shiftk(3) variable 2255 subroutine mkiptind(shiftk,nsym,nkpt,kpt,nkc,ist,ind,symrel,iptsym,ipttr,idg,iptind) argument 2258 double precision :: kpt(3,nkpt),shiftk(3) local 2762 subroutine fndsymk(symrel,ipsymndx,kpt,nkpt,nsym,ngkpt,shiftk,kptopt,nsymk,symk,ikndx,isymndx,isymg) argument 2771 double precision :: kpt(3,nkpt),shiftk(3) local 3025 subroutine fqq(shiftk,shiftkq,iks,ngkpt,qq,qs) argument 3028 double precision :: shiftk(3),shiftkq(3) local 3309 subroutine flvtrans(symrel,shiftk,kpt,ngkpt,nsym,nkpt,nsymk,symk,ikndx,isymndx,lvtrans) argument 3313 double precision :: kpt(3,nkpt),shiftk(3) local
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/gw/Transfer/ |
H A D | fegrad.f90 | 1 subroutine fegrad(enrgy,bantot,rprimd,ngkpt,kpt,nkpt,shiftk,ikndx,indxkbnd,ncband,egrad) argument 6 double precision :: enrgy(bantot),rprimd(3,3),shiftk(3),kpt(3,nkpt) local
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H A D | subint.f90 | 1 subroutine fvq2(iqq,shiftk,shiftkq,bmet,ngkpt,ipw1,ipw2,ipwlf,npwlf,vq2) argument 5 double precision :: shiftk(3),shiftkq(3),bmet(3,3) local 278 subroutine subint(mass,ikk,igb,xk,iqq,shiftk,shiftkq,lossv,ww,iwpt,bmet, & argument 286 double precision :: bmet(3,3),rlr,abr,pi,ek,shiftk(3),shiftkq(3),ww local 549 subroutine subint2(iqq,shiftk,shiftkq,lossv,enval,ww,iwpt,bmet,iqndx,ngkpt, & argument 557 double precision :: bmet(3,3),rlr,abr,pi,ek,shiftk(3),shiftkq(3),ww local
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H A D | mkbser.f90 | 4 & vol,pi,xred,kpt,shiftk,cg,pwmatel,tpwmatel,projwf,bser) argument 15 double precision :: kpt(3,nkpt),shiftk(3) local
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H A D | testME.f90 | 2 & pi,nsppol,shiftk,npw,igmx,igmn,ipaw,nsym,nkpt,ncg,bantot,npwt,nlmn, & argument 15 double precision :: shiftk(3) local 155 & pi,nsppol,shiftk,npw,igmx,igmn,ipaw,nsym,nkpt,ncg,bantot,npwt,nlmn, & argument 167 double precision :: shiftk(3) local 370 & pi,nsppol,shiftk,npw,igmx,igmn,ipaw,nsym,nkpt,ncg,bantot,npwt,nlmn, & argument 385 double precision :: shiftk(3) local
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H A D | rwgw.f90 | 243 subroutine mkiptind(shiftk,nsym,nkpt,kpt,nkc,ist,ind,symrel,iptind) argument 246 double precision :: kpt(3,nkpt),shiftk(3) local
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H A D | mksecspec.f90 | 4 & nsppol,shiftk,npw,igmx,igmn,ipaw,nsym,nkpt, & argument 30 double precision :: shiftk(3) local 220 & nsppol,shiftk,npw,igmx,igmn,ipaw,nsym,nkpt, & argument 247 double precision :: shiftk(3) local
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H A D | mkrho.f90 | 9 & nband,nbandq,nsppol,shiftk,shiftkq,pola,polb) argument 21 double precision :: kpt(3,nkpt),kptq(3,nkptq),shiftk(3),shiftkq(3) local
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H A D | elloss.f90 | 9 & nband,nbandq,nsppol,shiftk,shiftkq,cse,strate) argument 22 double precision :: kpt(3,nkpt),kptq(3,nkptq),shiftk(3),shiftkq(3) local
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H A D | rspfn.f90 | 25 double precision :: shiftk(3) variable 2255 subroutine mkiptind(shiftk,nsym,nkpt,kpt,nkc,ist,ind,symrel,iptsym,ipttr,idg,iptind) argument 2258 double precision :: kpt(3,nkpt),shiftk(3) local 2762 subroutine fndsymk(symrel,ipsymndx,kpt,nkpt,nsym,ngkpt,shiftk,kptopt,nsymk,symk,ikndx,isymndx,isymg) argument 2771 double precision :: kpt(3,nkpt),shiftk(3) local 3025 subroutine fqq(shiftk,shiftkq,iks,ngkpt,qq,qs) argument 3028 double precision :: shiftk(3),shiftkq(3) local 3309 subroutine flvtrans(symrel,shiftk,kpt,ngkpt,nsym,nkpt,nsymk,symk,ikndx,isymndx,lvtrans) argument 3313 double precision :: kpt(3,nkpt),shiftk(3) local
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/dports/science/py-abipy/abipy-0.9.0/abipy/wannier90/ |
H A D | abiwan.py | 288 …def interpolate_ebands(self, vertices_names=None, line_density=20, ngkpt=None, shiftk=(0, 0, 0), k… argument 602 ngkpt=None, shiftk=(0, 0, 0), kpoints=None, **kwargs): argument
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/dports/science/py-abipy/abipy-0.9.0/abipy/abio/ |
H A D | inputs.py | 746 def set_kmesh(self, ngkpt, shiftk, kptopt=1): argument 1238 def make_edos_input(self, ngkpt, shiftk=(0, 0, 0), tolwfr=1e-20, nscf_nband=None): argument 1787 … def abiget_ibz(self, ngkpt=None, shiftk=None, kptopt=None, workdir=None, manager=None, verbose=0): argument 1879 …def _abiget_irred_perts(self, perts_vars, qpt=None, ngkpt=None, shiftk=None, kptopt=None, workdir=… argument 1945 …def abiget_irred_phperts(self, qpt=None, ngkpt=None, shiftk=None, kptopt=None, prepgkk=0, workdir=… argument 1977 … def abiget_irred_ddeperts(self, ngkpt=None, shiftk=None, kptopt=None, workdir=None, manager=None): argument 2006 …def abiget_irred_dteperts(self, ngkpt=None, shiftk=None, kptopt=None, ixc=None, workdir=None, mana… argument 2048 …def abiget_irred_strainperts(self, ngkpt=None, shiftk=None, kptopt=None, workdir=None, manager=Non… argument
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/dports/science/py-abipy/abipy-0.9.0/abipy/core/ |
H A D | kpoints.py | 1408 def from_ngkpt(cls, structure, ngkpt, shiftk, kptopt=1, verbose=0): argument 1423 def from_kppa(cls, structure, kppa, shiftk, kptopt=1, verbose=0): argument
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