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Searched refs:v_xc (Results 1 – 25 of 218) sorted by relevance

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/dports/science/octopus/octopus-10.5/testsuite/functionals/
H A D	03-xc.test	20 match ; lda_x Int[nv_xc] ; GREPFIELD(static/info, 'Int\[n\v_xc\] =', 3) ; -0… 27 #match ; lda_c_wigner Int[nv_xc] ; GREPFIELD(static/info, 'Int\[n\v_xc\] =', 3) ; -… 33 match ; lda_c_rpa Int[nv_xc] ; GREPFIELD(static/info, 'Int\[n\v_xc\] =', 3) ; -0… 39 match ; lda_c_hl Int[nv_xc] ; GREPFIELD(static/info, 'Int\[n\v_xc\] =', 3) ; -0… 45 match ; lda_c_gl Int[nv_xc] ; GREPFIELD(static/info, 'Int\[n\v_xc\] =', 3) ; -0… 51 match ; lda_c_xalpha Int[nv_xc] ; GREPFIELD(static/info, 'Int\[n\v_xc\] =', 3) ; -0… 57 match ; lda_c_vwn Int[nv_xc] ; GREPFIELD(static/info, 'Int\[n\v_xc\] =', 3) ; -0… 63 match ; lda_c_vwn_rpa Int[nv_xc] ; GREPFIELD(static/info, 'Int\[n\v_xc\] =', 3) ; -0… 69 match ; lda_c_pz Int[nv_xc] ; GREPFIELD(static/info, 'Int\[n\v_xc\] =', 3) ; -0… 75 match ; lda_c_pz_mod Int[nv_xc] ; GREPFIELD(static/info, 'Int\[n\v_xc\] =', 3) ; -0… [all …]
H A D	01-xc_1d.test	`13 match ; LDA Int[nv_xc] ; GREPFIELD(static/info, 'Int\[n\v_xc\] =', 3) ; … 34 match ; LDA CSC Int[nv_xc] ; GREPFIELD(static/info, 'Int\[n\v_xc\] =', 3) ; … 43 match ; OEP KLI Int[nv_xc] ; GREPFIELD(static/info, 'Int\[n\v_xc\] =', 3) ; … 51 match ; OEP EXX Int[nv_xc] ; GREPFIELD(static/info, 'Int\[n\v_xc\] =', 3) ; …`
H A D	02-xc_2d.test	58 match ; LDA AMGB Int[nv_xc] ; GREPFIELD(static/info, 'Int\[n\v_xc\] =', 3) ; -0… 66 match ; GGA 2D B86 Int[nv_xc] ; GREPFIELD(static/info, 'Int\[n\v_xc\] =', 3) ; -0… 74 match ; GGA 2D B86 MGC Int[nv_xc] ; GREPFIELD(static/info, 'Int\[n\v_xc\] =', 3) ; -0… 82 match ; GGA 2D B88 Int[nv_xc] ; GREPFIELD(static/info, 'Int\[n\v_xc\] =', 3) ; -0… 90 match ; GGA 2D PBE Int[nv_xc] ; GREPFIELD(static/info, 'Int\[n\v_xc\] =', 3) ; -0… 101 match ; LDA PRM Int[nv_xc] ; GREPFIELD(static/info, 'Int\[n\v_xc\] =', 3) ; -0…
H A D	18-mgga.test	`18 match ; Int[nv_xc] ; GREPFIELD(static/info, 'Int\[n\v_xc\] =', 3) ; -3.07178057`
H A D	08-vdw_ts.test	`14 match ; Int[nv_xc] ; GREPFIELD(static/info, 'Int\[n\v_xc\] =', 3) ; -9.95543871`
H A D	09-vdw_ts_sc.test	`14 match ; Int[nv_xc] ; GREPFIELD(static/info, 'Int\[n\v_xc\] =', 3) ; -9.95538894`
H A D	10-vdw_d3_dna.test	`21 match ; Int[nv_xc] ; GREPFIELD(static/info, 'Int\[n\v_xc\] =', 3) ; -118.43295486 92 match ; Int[nv_xc] ; GREPFIELD(static/info, 'Int\[n\v_xc\] =', 3) ; -118.43279202`
/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/
H A D	beef.f90	`56 CALL v_xc( rho, rho_core, rhog_core, beefxc(i), vtxc, v%of_r) 60 CALL v_xc( rho, rho_core, rhog_core, beefxc(31), vtxc, v%of_r) 63 CALL v_xc( rho, rho_core, rhog_core, beefxc(32), vtxc, v%of_r) 66 CALL v_xc( rho, rho_core, rhog_core, ldaxc, vtxc, v%of_r ) 69 CALL v_xc( rho, rho_core, rhog_core, etxc, vtxc, v%of_r )`
/dports/science/octopus/octopus-10.5/testsuite/finite_systems_3d/
H A D	21-lobpcg.test	`19 match ; Int[nv_xc] ; GREPFIELD(static/info, 'Int\[n\v_xc\] =', 3) ; -51.09852505 45 match ; Int[nv_xc] ; GREPFIELD(static/info, 'Int\[n\v_xc\] =', 3) ; -46.22913931`
H A D	02-curvilinear_coordinates.test	`18 match ; Int[nv_xc] ; GREPFIELD(static/info, 'Int\[n\v_xc\] =', 3) ; -1.28990262`
H A D	31-acetylene_b3lyp.test	`15 match ; Int[nv_xc] ; GREPFIELD(static/info, 'Int\[n\v_xc\] =', 3) ; -4.36954843`
H A D	15-fullerene_stdlcao.test	`17 match ; Int[nv_xc] ; GREPFIELD(static/info, 'Int\[n\v_xc\] =', 3) ; -141.16743543`
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A D	response_solver.F	`544 ALLOCATE (v_xc(nspins)) 546 NULLIFY (v_xc(ispin)%pw) 549 CALL pw_zero(v_xc(ispin)%pw) 574 CALL xc_calc_2nd_deriv(v_xc, deriv_set, rho_set, & 584 CALL pw_scale(v_xc(ispin)%pw, v_xc(ispin)%pw%pw_grid%dvol) 626 DEALLOCATE (rhoz_r, rhoz_g, v_xc) 676 ALLOCATE (v_xc(nspins)) 678 NULLIFY (v_xc(ispin)%pw) 681 CALL pw_zero(v_xc(ispin)%pw) 724 CALL pw_scale(v_xc(ispin)%pw, v_xc(ispin)%pw%pw_grid%dvol) [all …]`
H A D	qs_linres_methods.F	`1044 ALLOCATE (v_xc(nspins)) 1046 NULLIFY (v_xc(ispin)%pw) 1065 DEALLOCATE (v_xc) 1074 ALLOCATE (v_xc(nspins)) 1076 NULLIFY (v_xc(ispin)%pw) 1138 v_xc(1)%pw%cr3d(:, :, :) = v_xc(1)%pw%cr3d(:, :, :) - & 1173 DEALLOCATE (v_xc) 1754 ALLOCATE (v_xc(nspins)) 1756 NULLIFY (v_xc(ispin)%pw) 1806 v_xc(ispin)%pw%cr3d = v_xc(ispin)%pw%cr3d*v_xc(ispin)%pw%pw_grid%dvol [all …]`
H A D	qs_kpp1_env_methods.F	`166 tau_pw, v_rspace_new, v_xc local 178 rho1_r, rho1_r_pw, rho1_set, rho_ao, scf_section, tau_pw, v_rspace_new, v_xc) 322 ALLOCATE (v_xc(nspins)) 324 NULLIFY (v_xc(ispin)%pw) 325 CALL pw_pool_create_pw(auxbas_pw_pool, v_xc(ispin)%pw, & 328 CALL pw_zero(v_xc(ispin)%pw) 337 CALL xc_calc_2nd_deriv(v_xc, kpp1_env%deriv_set, kpp1_env%rho_set, & 342 v_rspace_new(ispin)%pw => v_xc(ispin)%pw 344 DEALLOCATE (v_xc)`
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/xc/
H A D	xc.F	2124 v_xc(1)%pw%cr3d(i, j, k) = v_xc(1)%pw%cr3d(i, j, k) + & 2139 v_xc(2)%pw%cr3d(i, j, k) = v_xc(2)%pw%cr3d(i, j, k) + & 2155 v_xc(1)%pw%cr3d(i, j, k) = v_xc(1)%pw%cr3d(i, j, k) + & 2157 v_xc(2)%pw%cr3d(i, j, k) = v_xc(2)%pw%cr3d(i, j, k) + & 2160 v_xc(1)%pw%cr3d(i, j, k) = v_xc(1)%pw%cr3d(i, j, k) + & 2179 v_xc(1)%pw%cr3d(i, j, k) = v_xc(1)%pw%cr3d(i, j, k) + & 2200 v_xc(2)%pw%cr3d(i, j, k) = v_xc(2)%pw%cr3d(i, j, k) + & 2222 v_xc(1)%pw%cr3d(i, j, k) = v_xc(1)%pw%cr3d(i, j, k) + & 2227 v_xc(1)%pw%cr3d(i, j, k) = v_xc(1)%pw%cr3d(i, j, k) + & 2247 v_xc(2)%pw%cr3d(i, j, k) = v_xc(2)%pw%cr3d(i, j, k) + & [all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/xc/
H A D	xc.F	2124 v_xc(1)%pw%cr3d(i, j, k) = v_xc(1)%pw%cr3d(i, j, k) + & 2139 v_xc(2)%pw%cr3d(i, j, k) = v_xc(2)%pw%cr3d(i, j, k) + & 2155 v_xc(1)%pw%cr3d(i, j, k) = v_xc(1)%pw%cr3d(i, j, k) + & 2157 v_xc(2)%pw%cr3d(i, j, k) = v_xc(2)%pw%cr3d(i, j, k) + & 2160 v_xc(1)%pw%cr3d(i, j, k) = v_xc(1)%pw%cr3d(i, j, k) + & 2179 v_xc(1)%pw%cr3d(i, j, k) = v_xc(1)%pw%cr3d(i, j, k) + & 2200 v_xc(2)%pw%cr3d(i, j, k) = v_xc(2)%pw%cr3d(i, j, k) + & 2222 v_xc(1)%pw%cr3d(i, j, k) = v_xc(1)%pw%cr3d(i, j, k) + & 2227 v_xc(1)%pw%cr3d(i, j, k) = v_xc(1)%pw%cr3d(i, j, k) + & 2247 v_xc(2)%pw%cr3d(i, j, k) = v_xc(2)%pw%cr3d(i, j, k) + & [all …]
/dports/science/octopus/octopus-10.5/testsuite/pseudopotentials/
H A D	10-helium_upf.test	`17 match ; Int[nv_xc] ; GREPFIELD(static/info, 'Int\[n\v_xc\] =', 3) ; -1.31978407 48 match ; Int[nv_xc] ; GREPFIELD(static/info, 'Int\[n\v_xc\] =', 3) ; -1.33449764 80 match ; Int[nv_xc] ; GREPFIELD(static/info, 'Int\[n\v_xc\] =', 3) ; -1.30698559`
H A D	02-cu2_hgh.test	`15 match ; Int[nv_xc] ; GREPFIELD(static/info, 'Int\[n\v_xc\] =', 3) ; -16.79836539 51 match ; Int[nv_xc] ; GREPFIELD(static/info, 'Int\[n\v_xc\] =', 3) ; -16.76377157`
H A D	15-calcium_psp8_sic.test	`16 match ; Int[nv_xc] ; GREPFIELD(static/info, 'Int\[n\v_xc\] =', 3) ; -0.43989921`
H A D	14-carbon_dojo_psp8.test	`17 match ; Int[nv_xc] ; GREPFIELD(static/info, 'Int\[n\v_xc\] =', 3) ; -53.67905346`
/dports/science/py-gpaw/gpaw-21.6.0/gpaw/test/generic/
H A D	test_8Si.py	`32 v_xc = vxc(calc) 33 print(v_xc)`
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A D	qs_kpp1_env_methods.F	`164 tau_pw, v_rspace_new, v_xc local 176 rho1_r, rho1_g_pw, tau_pw, v_xc, rho1_set, & 321 ALLOCATE (v_xc(nspins)) 323 NULLIFY (v_xc(ispin)%pw) 324 CALL pw_pool_create_pw(auxbas_pw_pool, v_xc(ispin)%pw, & 327 CALL pw_zero(v_xc(ispin)%pw) 336 CALL xc_calc_2nd_deriv(v_xc, kpp1_env%deriv_set, kpp1_env%rho_set, & 341 v_rspace_new(ispin)%pw => v_xc(ispin)%pw 343 DEALLOCATE (v_xc)`
H A D	qs_linres_methods.F	`1029 ALLOCATE (v_xc(nspins)) 1031 NULLIFY (v_xc(ispin)%pw) 1035 CALL pw_zero(v_xc(ispin)%pw) 1048 v_rspace_new(ispin)%pw => v_xc(ispin)%pw 1050 DEALLOCATE (v_xc) 1059 ALLOCATE (v_xc(nspins)) 1061 NULLIFY (v_xc(ispin)%pw) 1065 CALL pw_zero(v_xc(ispin)%pw) 1123 v_xc(1)%pw%cr3d(:, :, :) = v_xc(1)%pw%cr3d(:, :, :) - & 1156 v_rspace_new(ispin)%pw => v_xc(ispin)%pw [all …]`
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/test/dft_ac_multpole/result/
H A D	OC-ClF_A.out	819 …E_HOMO Alpha -0.700539000243 E_HOMO Beta -0.700539000243 v_xc(inf) -0.185539000… 828 …E_HOMO Alpha -0.469922629645 E_HOMO Beta -0.469922629645 v_xc(inf) 0.045077370… 837 …E_HOMO Alpha -0.445068091145 E_HOMO Beta -0.445068091145 v_xc(inf) 0.069931908… 846 …E_HOMO Alpha -0.448595925531 E_HOMO Beta -0.448595925531 v_xc(inf) 0.066404074… 855 …E_HOMO Alpha -0.407774201015 E_HOMO Beta -0.407774201015 v_xc(inf) 0.107225798… 864 …E_HOMO Alpha -0.407775993324 E_HOMO Beta -0.407775993324 v_xc(inf) 0.107224006… 881 …E_HOMO Alpha -0.407943181714 E_HOMO Beta -0.407943181714 v_xc(inf) 0.107056818… 890 …E_HOMO Alpha -0.406516259277 E_HOMO Beta -0.406516259277 v_xc(inf) 0.108483740… 899 …E_HOMO Alpha -0.406323321199 E_HOMO Beta -0.406323321199 v_xc(inf) 0.108676678… 907 …E_HOMO Alpha -0.393996510129 E_HOMO Beta -0.393996510129 v_xc(inf) 0.121003489… [all …]

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