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 D | pseudo_types.f90 | 21 REAL(DP),ALLOCATABLE :: ae_rho_atc(:) ! AE core charge (pseudo ccharge component 186 IF( ALLOCATED( paw%ae_rho_atc ) ) DEALLOCATE ( paw%ae_rho_atc )
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H A D | read_upf_new.f90 | 662 ALLOCATE (upf%paw%ae_rho_atc(upf%mesh) ) 668 upf%paw%ae_rho_atc(1:upf%mesh) )
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H A D | read_upf_v2.f90 | 759 ALLOCATE( upf%paw%ae_rho_atc(upf%mesh) ) 761 CALL extractDataContent(locNode, upf%paw%ae_rho_atc)
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H A D | read_upf_schema.f90 | 619 ALLOCATE( upf%paw%ae_rho_atc(upf%mesh) ) 622 CALL extractDataContent(locNode, upf%paw%ae_rho_atc, IOSTAT = ierr)
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H A D | write_upf_new.f90 | 794 upf%paw%ae_rho_atc(1:upf%mesh) )
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H A D | write_upf_v2.f90 | 607 CALL write_data(u, upf%paw%ae_rho_atc, tag = 'PP_AE_NLCC')
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H A D | write_upf_schema.f90 | 706 CALL xml_addCharacters(u, upf%paw%ae_rho_atc(irow:min(irow-1+4, upf%mesh)), fmt ='s16')
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/src/ |
H A D | paw_postproc.f90 | 88 upf(i%t)%paw%ae_rho_atc(ir) / nspin * (2._DP * sqrtpi)
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H A D | pawplot.f90 | 103 sqrt( fpi ) * upf(i%t)%paw%ae_rho_atc(ir) / nspin
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/ |
H A D | paw_init.f90 | 128 IF ( ALLOCATED(upf(nt)%paw%ae_rho_atc) ) DEALLOCATE( upf(nt)%paw%ae_rho_atc )
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H A D | xdm_dispersion.f90 | 129 … 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)
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H A D | paw_onecenter.f90 | 173 rho_core => upf(i%t)%paw%ae_rho_atc 1563 rho_core => upf(i%t)%paw%ae_rho_atc
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/dports/science/quantum-espresso/q-e-qe-6.7.0/atomic/src/ |
H A D | export_upf.f90 | 305 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)
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H A D | import_upf.f90 | 230 pawset_%aeccharge(1:mesh) = upf_%paw%ae_rho_atc(1:mesh)*fpi*upf_%r(1:mesh)**2
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/dports/science/quantum-espresso/q-e-qe-6.7.0/Modules/ |
H A D | read_pseudo.f90 | 558 ALLOCATE( upf%paw%ae_rho_atc(upf%mesh) ) 566 CALL mp_bcast (upf%paw%ae_rho_atc,ionode_id,comm )
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