/dports/science/quantum-espresso/q-e-qe-6.7.0/Modules/ |
H A D | dgcxc_drivers.f90 | 31 dvxc_ss(length,sp,sp) local 131 dvxc_ss = 0.d0 155 dvxc_ss(k,1,2) = e2 * v2sigma2_x(6*k-2) 156 dvxc_ss(k,2,1) = e2 * v2sigma2_x(6*k-2) 160 dvxc_ss(k,1,2) = e2 * v2sigma2_c(6*k-2) 161 dvxc_ss(k,2,1) = e2 * v2sigma2_c(6*k-2) 214 dvxc_ss(k,1,2) = e2 * vssc(k) 215 dvxc_ss(k,2,1) = e2 * vssc(k) 275 dvxc_ss(k,1,2) = e2 * vssc(k) 276 dvxc_ss(k,2,1) = e2 * vssc(k) [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/LR_Modules/ |
H A D | setup_dgc.f90 | 30 dvxc_ss, dvxc_s, vsgga, segni 61 IF (.NOT.ALLOCATED(dvxc_ss)) ALLOCATE( dvxc_ss(dfftp%nnr,nspin_gga,nspin_gga) ) 74 dvxc_ss(:,:,:) = 0.d0 128 CALL dgcxc( dfftp%nnr, 1, rhoout, grh, dvxc_rr, dvxc_sr, dvxc_ss ) 138 CALL dgcxc( dfftp%nnr, nspin_gga, rhoout, grh, dvxc_rr, dvxc_sr, dvxc_ss )
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H A D | dgradcorr.f90 | 33 dvxc_ss (dfft%nnr,nspin0, nspin0), dvxc_s (dfft%nnr, nspin0, nspin0) local 122 dvxc_ss(k, 1, 1) * s1 )*grho(ipol, k, 1) + & 162 b (is, js, ks, ls) = dvxc_ss (k, is, is) 165 b (is, js, ks, ls) = dvxc_ss (k, 1, 2) 167 b (is, js, ks, ls) = dvxc_ss (k, 2, 1)
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H A D | dv_of_drho.f90 | 36 USE gc_lr, ONLY : grho, dvxc_rr, dvxc_sr, dvxc_ss, dvxc_s 100 dvxc_sr, dvxc_ss, dvxc_s, xq, dvscf, &
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H A D | lrcom.f90 | 120 dvxc_ss(:,:,:), &! dimensions: (nrxx, nspin, nspin) variable
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/dports/science/quantum-espresso/q-e-qe-6.7.0/HP/src/ |
H A D | hp_dealloc_q.f90 | 21 USE gc_lr, ONLY : grho, gmag, dvxc_rr, dvxc_sr, dvxc_ss, & 62 if (allocated(dvxc_ss)) deallocate (dvxc_ss)
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/Gamma/ |
H A D | dgradcorr.f90 | 27 dvxc_ss (dfft%nnr,nspin, nspin), dvxc_s (dfft%nnr, nspin, nspin) local 65 dvxc_ss(k, 1, 1) * s1 )*grho(ipol, k, 1) + & 105 b (is, js, ks, ls) = dvxc_ss (k, is, is) 108 b (is, js, ks, ls) = dvxc_ss (k, 1, 2) 110 b (is, js, ks, ls) = dvxc_ss (k, 2, 1)
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H A D | cg_setup.f90 | 31 USE gc_lr, ONLY: grho, dvxc_rr, dvxc_sr, dvxc_ss, dvxc_s 63 ALLOCATE ( dvxc_ss(dfftp%nnr,nspin,nspin))
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H A D | a_h.f90 | 24 USE gc_lr, ONLY: grho, dvxc_rr, dvxc_sr, dvxc_ss, dvxc_s 127 (dfftp, rho%of_r, grho, dvxc_rr, dvxc_sr, dvxc_ss, dvxc_s, &
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/PH/ |
H A D | deallocate_phq.f90 | 35 USE gc_lr, ONLY : grho, gmag, dvxc_rr, dvxc_sr, dvxc_ss, dvxc_s, & 150 if(allocated(dvxc_ss)) deallocate (dvxc_ss)
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H A D | addnlcc_zstar_eu_us.f90 | 28 USE gc_lr, ONLY: grho, dvxc_rr, dvxc_sr, dvxc_ss, dvxc_s 78 dvxc_sr, dvxc_ss, dvxc_s, xq, drhoscf(1,1,ipol), &
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H A D | addnlcc.f90 | 31 USE gc_lr, ONLY: grho, dvxc_rr, dvxc_sr, dvxc_ss, dvxc_s 97 dvxc_sr, dvxc_ss, dvxc_s, xq, drhoscf(1, 1, ipert), &
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H A D | dvqpsi_us.f90 | 42 USE gc_lr, ONLY: grho, dvxc_rr, dvxc_sr, dvxc_ss, dvxc_s 182 dvxc_sr, dvxc_ss, dvxc_s, xq, drhoc, nspin, nspin_gga, g, aux)
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/dports/science/quantum-espresso/q-e-qe-6.7.0/EPW/src/ |
H A D | dvqpsi.f90 | 58 USE gc_lr, ONLY : grho, dvxc_rr, dvxc_sr, dvxc_ss, dvxc_s 211 CALL dgradcorr(dfftp, rho%of_r, grho, dvxc_rr, dvxc_sr, dvxc_ss, dvxc_s, xq0, drhoc, &
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