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 D | run_pseudo.f90 | 20 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, &
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H A D | export_upf.f90 | 20 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)
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H A D | import_upf.f90 | 26 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)
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H A D | ld1_writeout.f90 | 22 nconf , lpaw, rel, pawsetup, pseudotype, & 97 if(lpaw) call deallocate_pseudo_paw( pawsetup )
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H A D | gener_pseudo.f90 | 42 pawsetup, zval, vpsloc, vpot, vnl, lpaw, rcloc, rcutus, & 464 call us2paw ( pawsetup, & 471 call paw2us ( pawsetup, zval, grid, nbeta, lls, jjs, ikk, betas, &
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H A D | ld1inc.f90 | 279 pawsetup ! the PAW dataset variable
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H A D | ld1_readin.f90 | 41 lnc2paw, use_paw_as_gipaw, pawsetup, & !paw EMINE
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