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Searched refs:ae_rho_atc (Results 1 – 15 of 15) sorted by relevance

/dports/science/quantum-espresso/q-e-qe-6.7.0/upflib/
H A Dpseudo_types.f9021 REAL(DP),ALLOCATABLE :: ae_rho_atc(:) ! AE core charge (pseudo ccharge component
186 IF( ALLOCATED( paw%ae_rho_atc ) ) DEALLOCATE ( paw%ae_rho_atc )
H A Dread_upf_new.f90662 ALLOCATE (upf%paw%ae_rho_atc(upf%mesh) )
668 upf%paw%ae_rho_atc(1:upf%mesh) )
H A Dread_upf_v2.f90759 ALLOCATE( upf%paw%ae_rho_atc(upf%mesh) )
761 CALL extractDataContent(locNode, upf%paw%ae_rho_atc)
H A Dread_upf_schema.f90619 ALLOCATE( upf%paw%ae_rho_atc(upf%mesh) )
622 CALL extractDataContent(locNode, upf%paw%ae_rho_atc, IOSTAT = ierr)
H A Dwrite_upf_new.f90794 upf%paw%ae_rho_atc(1:upf%mesh) )
H A Dwrite_upf_v2.f90607 CALL write_data(u, upf%paw%ae_rho_atc, tag = 'PP_AE_NLCC')
H A Dwrite_upf_schema.f90706 CALL xml_addCharacters(u, upf%paw%ae_rho_atc(irow:min(irow-1+4, upf%mesh)), fmt ='s16')
/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/src/
H A Dpaw_postproc.f9088 upf(i%t)%paw%ae_rho_atc(ir) / nspin * (2._DP * sqrtpi)
H A Dpawplot.f90103 sqrt( fpi ) * upf(i%t)%paw%ae_rho_atc(ir) / nspin
/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/
H A Dpaw_init.f90128 IF ( ALLOCATED(upf(nt)%paw%ae_rho_atc) ) DEALLOCATE( upf(nt)%paw%ae_rho_atc )
H A Dxdm_dispersion.f90129 … rfree(1:nn,i) = upf(i)%rho_at(1:nn) / (fpi*rgrid(i)%r(1:nn)**2) + upf(i)%paw%ae_rho_atc(1:nn)
139 rcore(1:nn,i) = upf(i)%paw%ae_rho_atc(1:nn)
H A Dpaw_onecenter.f90173 rho_core => upf(i%t)%paw%ae_rho_atc
1563 rho_core => upf(i%t)%paw%ae_rho_atc
/dports/science/quantum-espresso/q-e-qe-6.7.0/atomic/src/
H A Dexport_upf.f90305 allocate(upf%paw%ae_rho_atc(upf%mesh))
306 upf%paw%ae_rho_atc(1:upf%mesh) = pawsetup%aeccharge(1:upf%mesh)/fpi/grid%r2(1:grid%mesh)
H A Dimport_upf.f90230 pawset_%aeccharge(1:mesh) = upf_%paw%ae_rho_atc(1:mesh)*fpi*upf_%r(1:mesh)**2
/dports/science/quantum-espresso/q-e-qe-6.7.0/Modules/
H A Dread_pseudo.f90558 ALLOCATE( upf%paw%ae_rho_atc(upf%mesh) )
566 CALL mp_bcast (upf%paw%ae_rho_atc,ionode_id,comm )