| /dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/ |
| H A D | atomic_rho.f90 | 41 COMPLEX(DP), INTENT(OUT) :: rhocg(ngm,nspina) local
59 call threaded_nowait_memset(rhocg, 0.0_dp, ngm*nspina*2)
104 rhocg(ig,1) = rhocg(ig,1) + &
121 rhocg(ig,is) = rhocg(ig,is) + &
169 COMPLEX(DP), allocatable :: rhocg (:,:) local
174 ALLOCATE (rhocg(dfftp%ngm, nspina))
176 CALL atomic_rho_g (rhocg, nspina)
181 CALL rho_g2r ( dfftp, rhocg, rhoa )
182 DEALLOCATE (rhocg)
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| H A D | stres_cc.f90 | 38 real(DP) , allocatable:: rhocg (:), vxc (:,:) local
65 allocate(rhocg(ngl))
75 rgrid(nt)%rab, upf(nt)%rho_atc, rhocg)
78 CONJG(psic (dfftp%nl(1) ) ) * strf (1,nt) * rhocg (igtongl (1) )
81 strf (ng,nt) * rhocg (igtongl (ng) ) * fact
85 rgrid(nt)%r, rgrid(nt)%rab, upf(nt)%rho_atc, rhocg)
91 * strf (ng, nt) * rhocg (igtongl (ng) ) * tpiba * &
103 deallocate (rhocg)
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| H A D | set_rhoc.f90 | 33 REAL(DP) , ALLOCATABLE :: rhocg(:) local
47 ALLOCATE (rhocg( ngl))
57 rgrid(nt)%rab, upf(nt)%rho_atc, rhocg)
62 rhog_core(ng) = rhog_core(ng) + strf(ng,nt) * rhocg(igtongl(ng))
66 DEALLOCATE (rhocg)
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| H A D | force_cc.f90 | 45 REAL(DP), ALLOCATABLE :: vxc(:,:), rhocg(:) local
86 ALLOCATE( rhocg(ngl) )
95 rgrid(nt)%rab, upf(nt)%rho_atc, rhocg )
103 rhocg(igtongl(ig)) * CONJG(psic(dfftp%nl(ig) ) ) * &
114 DEALLOCATE( rhocg )
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| H A D | drhoc.f90 | 35 REAL(DP) :: rhocg(ngl) local
63 rhocg(1) = fpi * rhocg1 / omega
80 rhocg(igl) = fpi * rhocg1 / omega
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| /dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/Gamma/ |
| H A D | dynmatcc.f90 | 35 real(DP), ALLOCATABLE:: rhocg(:), dyncc1(:,:,:,:) local
50 ALLOCATE ( rhocg( ngl))
63 rgrid(nta)%rab, upf(nta)%rho_atc, rhocg)
69 work1(ig)= rhocg(igtongl(ig))* exc * conjg(vxc(dfftp%nl(ig)))
84 dfftp%nl,igtongl,rhocg,dmuxc,gc(1,i),aux3,gc(1,i))
91 rhocg)
97 work1(ig) = exc * rhocg(igtongl(ig))
112 DEALLOCATE(rhocg)
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| H A D | dvpsi_kb.f90 | 36 real(DP), POINTER :: bec1(:,:), bec2(:,:), rhocg(:), dv(:) local
43 rhocg => auxr
55 rhocg )
67 dvb_cc(dfftp%nl(ng)) = dvb_cc(dfftp%nl(ng)) + rhocg (igtongl(ng)) * exc
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| /dports/science/quantum-espresso/q-e-qe-6.7.0/PP/src/ |
| H A D | add_shift_cc.f90 | 45 real(DP), ALLOCATABLE :: vxc (:,:), rhocg (:), shift_(:) local
82 ALLOCATE ( rhocg(ngl) )
91 rgrid(nt)%rab, upf(nt)%rho_atc, rhocg)
94 IF (gstart==2) shift_(na) = omega * rhocg (igtongl (1) ) * &
100 rhocg (igtongl (ig) ) * conjg(psic (dfftp%nl (ig) ) ) * &
111 DEALLOCATE (rhocg, shift_)
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| /dports/science/quantum-espresso/q-e-qe-6.7.0/CPV/src/ |
| H A D | modules.f90 | 147 REAL(DP), ALLOCATABLE:: rhocg(:,:) variable
158 ALLOCATE( rhocg( ngm, nsp ) )
174 IF( ALLOCATED( rhocg ) ) DEALLOCATE( rhocg )
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| H A D | nlcc.f90 | 29 USE core, ONLY : rhocb, rhocg, drhocg
62 rhocg (1,is) = rhoc1_sp(is)%y( 1 ) * cost1
65 DO ig = gstart, SIZE( rhocg, 1 )
67 rhocg (ig,is) = spline( rhoc1_sp(is), xg ) * cost1
73 CALL compute_rhocg( rhocg(:,is), drhocg(:,is), rgrid(is)%r, &
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