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Searched refs:xc_gga (Results 1 – 21 of 21) sorted by relevance

/dports/science/libxc/libxc-5.0.0/src/
H A Dgga.c48 void xc_gga(const xc_func_type *func, size_t np, const double *rho, const double *sigma, in xc_gga() function
143 xc_gga(p, np, rho, sigma, zk, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL, in xc_gga_exc()
152 xc_gga(p, np, rho, sigma, NULL, vrho, vsigma, NULL, NULL, NULL, NULL, NULL, NULL, NULL, in xc_gga_vxc()
161 xc_gga(p, np, rho, sigma, zk, vrho, vsigma, NULL, NULL, NULL, NULL, NULL, NULL, NULL, in xc_gga_exc_vxc()
169 xc_gga(p, np, rho, sigma, zk, vrho, vsigma, v2rho2, v2rhosigma, v2sigma2, NULL, NULL, NULL, NULL, in xc_gga_exc_vxc_fxc()
176 …xc_gga(p, np, rho, sigma, NULL, vrho, vsigma, v2rho2, v2rhosigma, v2sigma2, NULL, NULL, NULL, NULL, in xc_gga_vxc_fxc()
184 …xc_gga(p, np, rho, sigma, zk, vrho, vsigma, v2rho2, v2rhosigma, v2sigma2, v3rho3, v3rho2sigma, v3r… in xc_gga_exc_vxc_fxc_kxc()
191 …xc_gga(p, np, rho, sigma, NULL, vrho, vsigma, v2rho2, v2rhosigma, v2sigma2, v3rho3, v3rho2sigma, v… in xc_gga_vxc_fxc_kxc()
201 xc_gga(p, np, rho, sigma, NULL, NULL, NULL, v2rho2, v2rhosigma, v2sigma2, NULL, NULL, NULL, NULL, in xc_gga_fxc()
210 …xc_gga(p, np, rho, sigma, NULL, NULL, NULL, NULL, NULL, NULL, v3rho3, v3rho2sigma, v3rhosigma2, v3… in xc_gga_kxc()
[all …]
H A Dxc.h247 void xc_gga (const xc_func_type *p, size_t np, const double *rho, const double *sigma,
H A Dxc-threshold.c481 xc_gga(&func, 1, values.rho, values.sigma, pzk, pvrho, pvsigma, in main()
H A Dmix_func.c287 xc_gga(aux, np, rho, sigma, zk_, vrho_, vsigma_, in xc_mix_func()
H A Dlibxc_master.F90468 subroutine xc_gga(p, np, rho, sigma, zk, vrho, vsigma, &
481 end subroutine xc_gga
1153 call xc_gga(p%ptr, np, rho, sigma, zk, vrho, vsigma, &
/dports/science/quantum-espresso/q-e-qe-6.7.0/LR_Modules/
H A Dcompute_vsgga.f9018 USE xc_gga, ONLY : xc_gcx
H A Dsetup_dgc.f9027 USE xc_gga, ONLY : xc_gcx !gcxc, gcx_spin, gcc_spin
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/dft/
H A Dlibxc_itrf.c167 xc_gga(func_x, np, rho, sigma, ex, in _eval_xc()
170 xc_gga(func_x, np, rho, sigma, ex, in _eval_xc()
202 xc_gga(func_x, np, rho, sigma, ex, in _eval_xc()
205 xc_gga(func_x, np, rho, sigma, ex, in _eval_xc()
/dports/science/atompaw/atompaw-4.1.1.0/src/
H A Dlibxc_tools.c200 {xc_gga(xc_func, np, rho, sigma, zk, vrho, vsigma, v2rho2, v2rhosigma, v2sigma2, in xc_get_gga()
205 {xc_gga(xc_func, np, rho, sigma, zk, vrho, vsigma, v2rho2, v2rhosigma, v2sigma2,
/dports/science/quantum-espresso/q-e-qe-6.7.0/Modules/
H A Ddgcxc_drivers.f9014 USE xc_gga, ONLY: gcxc, gcx_spin
306 USE xc_gga, ONLY: gcxc
374 USE xc_gga, ONLY: gcx_spin, gcc_spin
/dports/science/libxc/libxc-5.0.0/pylibxc/
H A Dfunctional.py101 core.xc_gga.argtypes = _build_comute_argtype(2, 15)
672 core.xc_gga(*args)
/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/
H A Dstres_gradcorr.f9016 USE xc_gga, ONLY: xc_gcx
H A Dgradcorr.f9020 USE xc_gga, ONLY : xc_gcx, gcx_spin, gcc_spin
H A Dpaw_onecenter.f90662 USE xc_gga, ONLY : xc_gcx
1808 USE xc_gga, ONLY : xc_gcx, change_threshold_gga
/dports/science/libxc/libxc-5.0.0/testsuite/
H A Dxc-get_data.c241 xc_gga(&func, 1, xc.rho, xc.sigma, pzk, pvrho, pvsigma, in main()
H A Dxc-regression.c397 xc_gga(&func, d.n, d.rho, d.sigma, zk, vrho, d.vsigma, in main()
/dports/science/quantum-espresso/q-e-qe-6.7.0/atomic/src/
H A Dvxcgc.f9082 use xc_gga, only : xc_gcx, change_threshold_gga
/dports/science/quantum-espresso/q-e-qe-6.7.0/CPV/src/
H A Dexch_corr.f90373 use xc_gga, only: xc_gcx, change_threshold_gga
/dports/science/elk/elk-7.2.42/src/
H A Dlibxcf90.f901063 subroutine xc_gga(p, np, rho, sigma, zk, vrho, vsigma, &
1076 end subroutine xc_gga
1800 call xc_gga(p%ptr, np, rho, sigma, zk, vrho, vsigma, &
/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/src/
H A Dxctest_qe_libxc.f9037 USE xc_gga, ONLY: xc_gcx
H A Dppacf.f9060 USE xc_gga, ONLY : gcxc, gcx_spin, gcc_spin