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/dports/science/py-abipy/abipy-0.9.0/abipy/examples/flows/
H A Drun_conducwork.py19 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
H A Drun_raman_bse.py55 def raman_work(structure, pseudos, shiftk, paral_kgb=1): argument
H A Drun_raman_optic.py57 def raman_work(structure, pseudos, ngkpt, shiftk): argument
/dports/science/berkeleygw/BGW-2.0.0/MeanField/ABINIT/
H A Dabi2bgw_nc_h5.py58 shiftk=[0.,0.,0.], argument
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/gw/Transfer/
H A Dfegrad.f901 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
H A Dsubint.f901 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
H A Dmkbser.f904 & vol,pi,xred,kpt,shiftk,cg,pwmatel,tpwmatel,projwf,bser) argument
15 double precision :: kpt(3,nkpt),shiftk(3) local
H A DtestME.f902 & 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
H A Drwgw.f90243 subroutine mkiptind(shiftk,nsym,nkpt,kpt,nkc,ist,ind,symrel,iptind) argument
246 double precision :: kpt(3,nkpt),shiftk(3) local
H A Dmksecspec.f904 & 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
H A Dmkrho.f909 & nband,nbandq,nsppol,shiftk,shiftkq,pola,polb) argument
21 double precision :: kpt(3,nkpt),kptq(3,nkptq),shiftk(3),shiftkq(3) local
H A Delloss.f909 & nband,nbandq,nsppol,shiftk,shiftkq,cse,strate) argument
22 double precision :: kpt(3,nkpt),kptq(3,nkptq),shiftk(3),shiftkq(3) local
H A Drspfn.f9025 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
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/gw/Transfer/
H A Dfegrad.f901 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
H A Dsubint.f901 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
H A Dmkbser.f904 & vol,pi,xred,kpt,shiftk,cg,pwmatel,tpwmatel,projwf,bser) argument
15 double precision :: kpt(3,nkpt),shiftk(3) local
H A DtestME.f902 & 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
H A Drwgw.f90243 subroutine mkiptind(shiftk,nsym,nkpt,kpt,nkc,ist,ind,symrel,iptind) argument
246 double precision :: kpt(3,nkpt),shiftk(3) local
H A Dmksecspec.f904 & 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
H A Dmkrho.f909 & nband,nbandq,nsppol,shiftk,shiftkq,pola,polb) argument
21 double precision :: kpt(3,nkpt),kptq(3,nkptq),shiftk(3),shiftkq(3) local
H A Delloss.f909 & nband,nbandq,nsppol,shiftk,shiftkq,cse,strate) argument
22 double precision :: kpt(3,nkpt),kptq(3,nkptq),shiftk(3),shiftkq(3) local
H A Drspfn.f9025 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
/dports/science/py-abipy/abipy-0.9.0/abipy/wannier90/
H A Dabiwan.py288 …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
/dports/science/py-abipy/abipy-0.9.0/abipy/abio/
H A Dinputs.py746 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
/dports/science/py-abipy/abipy-0.9.0/abipy/core/
H A Dkpoints.py1408 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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