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Searched refs:pawsetup (Results 1 – 7 of 7) sorted by relevance

/dports/science/quantum-espresso/q-e-qe-6.7.0/atomic/src/
H A Drun_pseudo.f9020 USE ld1inc, ONLY : enl, lpaw, nlcc, lsd, latt, pawsetup, &
67 CALL new_paw_hamiltonian (vpstot, ddd, etots,pawsetup, nwfts, &
70 vpstot(1:grid%mesh,is)=vpstot(1:grid%mesh,is)-pawsetup%psloc(1:grid%mesh)
74 vpstot(1:grid%mesh,is)=vpstot(1:grid%mesh,is)+pawsetup%psloc(1:grid%mesh)
134 pawsetup, nwfts, llts, jjts, nspin, iswts, octs, phits, enlts)
136 vnew(1:grid%mesh,is)=vnew(1:grid%mesh,is)-pawsetup%psloc(1:grid%mesh)
142 vpstot(1:grid%mesh,is)=vpstot(1:grid%mesh,is)+pawsetup%psloc(1:grid%mesh)
169 CALL new_paw_hamiltonian (vnew, dddnew, etots, pawsetup, nwfts, &
H A Dexport_upf.f9020 rmatch_augfun, etot, etots, jjs, pawsetup, nn, &
107 upf%lmax = pawsetup%lmax
220 if(lpaw) qvanl(1:grid%mesh,:,:,:) = pawsetup%augfun(1:grid%mesh,:,:,:)
303 upf%paw%iraug = pawsetup%irc
306 upf%paw%ae_rho_atc(1:upf%mesh) = pawsetup%aeccharge(1:upf%mesh)/fpi/grid%r2(1:grid%mesh)
309 upf%paw%ae_vloc(1:upf%mesh) = pawsetup%aeloc(1:upf%mesh)
313 upf%paw%oc(nb) = max(pawsetup%oc(nb),0._dp)
318 = pawsetup%augmom(1:upf%nbeta,1:upf%nbeta,0:2*upf%lmax)
325 pawsetup%aewfc_rel(1:upf%mesh,1:upf%nbeta)
H A Dimport_upf.f9026 rhos, phis, which_augfun, lpaw, rmatch_augfun, pawsetup, psipaw
171 call allocate_pseudo_paw( pawsetup, grid%mesh, nbeta, lmax )
172 CALL nullify_radial_grid( pawsetup%grid )
173 call allocate_radial_grid(pawsetup%grid,grid%mesh)
174 call set_pawsetup( pawsetup, upf )
175 CALL radial_grid_copy(grid, pawsetup%grid)
H A Dld1_writeout.f9022 nconf , lpaw, rel, pawsetup, pseudotype, &
97 if(lpaw) call deallocate_pseudo_paw( pawsetup )
H A Dgener_pseudo.f9042 pawsetup, zval, vpsloc, vpot, vnl, lpaw, rcloc, rcutus, &
464 call us2paw ( pawsetup, &
471 call paw2us ( pawsetup, zval, grid, nbeta, lls, jjs, ikk, betas, &
H A Dld1inc.f90279 pawsetup ! the PAW dataset variable
H A Dld1_readin.f9041 lnc2paw, use_paw_as_gipaw, pawsetup, & !paw EMINE