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Searched refs:vxc1 (Results 1 – 25 of 33) sorted by relevance

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/dports/science/qbox/qbox-public-rel1_73_3/src/
H A DBHandHLYPFunctional.cpp45 vxc1 = &_vxc1[0]; in BHandHLYPFunctional()
94 assert( vxc1 != 0 ); in setxc()
101 excbhandhlyp(rho[i],grad,&exc[i],&vxc1[i],&vxc2[i]); in setxc()
141 double *exc, double *vxc1, double *vxc2) in excbhandhlyp() argument
163 *vxc1 = xb88_coeff * vx1_b88 + in excbhandhlyp()
H A DB3LYPFunctional.cpp46 vxc1 = &_vxc1[0]; in B3LYPFunctional()
95 assert( vxc1 != 0 ); in setxc()
102 excb3lyp(rho[i],grad,&exc[i],&vxc1[i],&vxc2[i]); in setxc()
142 double *exc, double *vxc1, double *vxc2) in excb3lyp() argument
174 *vxc1 = xlda_coeff * vx_lda + in excb3lyp()
H A DtestXCFunctional.cpp117 double *vxc1 = xcf->vxc1; in main() local
120 dxcsum += rh[0][i] * ( exc[i] - vxc1[i] ); in main()
H A DXCFunctional.h70 double *vxc1, *vxc1_up, *vxc1_dn; variable
91 vxc1 = vxc1_up = vxc1_dn = 0; in XCFunctional()
H A DtestVWN.cpp45 << f.exc[i] << " " << f.vxc1[i] << endl; in main()
59 cout << f.rho[i] << " " << f.exc[i] << " " << f.vxc1[i] in main()
H A DPBEFunctional.cpp48 vxc1 = &_vxc1[0]; in PBEFunctional()
95 assert( vxc1 != 0 ); in setxc()
103 excpbe(rho[i],grad,&exc[i],&vxc1[i],&vxc2[i]); in setxc()
169 double *exc, double *vxc1, double *vxc2) in excpbe() argument
193 *vxc1 = 0.0; in excpbe()
277 *vxc1 = x_coeff_ * vx1 + c_coeff_ * vc1; in excpbe()
H A DLDAFunctional.cpp34 assert(vxc1 != 0); in setxc()
38 xc_unpolarized(rho[ir],exc[ir],vxc1[ir]); in setxc()
H A DB3LYPFunctional.h35 double *exc, double *vxc1, double *vxc2);
H A DBHandHLYPFunctional.h35 double *exc, double *vxc1, double *vxc2);
H A DPBEFunctional.h38 double *exc, double *vxc1, double *vxc2);
H A DLDAFunctional.h53 vxc1 = &_vxc[0][0]; in LDAFunctional()
H A DSCANFunctional.h39 double *vxc1, double *vxc2, double *vxc3);
H A DVWNFunctional.h57 vxc1 = &_vxc[0][0]; in VWNFunctional()
H A DtestLDAFunctional.cpp79 dxcsum += xcf.rho[i] * ( xcf.exc[i] - xcf.vxc1[i] ); in main()
H A DVWNFunctional.cpp37 assert(vxc1 != 0); in setxc()
45 vxc1[ir] = vx + vc; in setxc()
H A DBLYPFunctional.cpp44 vxc1 = &_vxc1[0]; in BLYPFunctional()
92 assert( vxc1 != 0 ); in setxc()
106 vxc1[i] = vx1 + vc1; in setxc()
H A DSCANFunctional.cpp51 vxc1 = &vxc1_[0]; in SCANFunctional()
108 assert( vxc1 != 0 ); in setxc()
117 excSCAN(rho[i], grad, tau[i], &exc[i], &vxc1[i], &vxc2[i], &vxc3[i]); in setxc()
185 double *vxc1, double *vxc2, double *vxc3) in excSCAN() argument
237 *vxc1 = 0.0; in excSCAN()
464 *vxc1 = x_coeff_ * vx1 + c_coeff_ * vc1; in excSCAN()
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/dft/test/
H A Dtest_libxc.py224 exc1, vxc1 = dft.libxc.eval_xc('0.5*B3LYP+0.5*B3LYP', rho, 0, deriv=1)[:2]
226 self.assertAlmostEqual(abs(vxc0[0]-vxc1[0]).max(), 0, 9)
227 self.assertAlmostEqual(abs(vxc0[1]-vxc1[1]).max(), 0, 9)
232 exc1, vxc1 = dft.libxc.eval_xc('PBE', rho, 0, deriv=1)[:2]
235 self.assertAlmostEqual(abs(vxc0[0]-vxc1[0]).max(), 0, 9)
236 self.assertAlmostEqual(abs(vxc0[1]-vxc1[1]).max(), 0, 9)
H A Dtest_xcfun.py243 exc1, vxc1, fxc1, kxc1 = dft.xcfun.eval_xc(xc_code, rhoa, 0, deriv=deriv)
246 for v0, v1 in zip(vxc0, vxc1):
338 exc1, vxc1, fxc1, kxc1 = dft.xcfun.eval_xc(xc_code, (rhoa, rhob), 1, deriv=deriv)
341 for v0, v1 in zip(vxc0, vxc1):
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/grad/test/
H A Dtest_rks.py327 ev1, vxc1 = rks.get_vxc_full_response(mf._numint, mol, grids, xc, dm0)
330 exc1_full = numpy.einsum('xij,ij->x', vxc1[:,p0:p1], dm0[p0:p1])*2 + ev1[0]
351 ev1, vxc1 = rks.get_vxc_full_response(mf._numint, mol, grids, xc, dm0)
354 exc1_full = numpy.einsum('xij,ij->x', vxc1[:,p0:p1], dm0[p0:p1])*2 + ev1[0]
378 ev1, vxc1 = rks.get_vxc_full_response(mf._numint, mol, grids, xc, dm0)
381 exc1_full = numpy.einsum('xij,ij->x', vxc1[:,p0:p1], dm0[p0:p1])*2 + ev1[0]
H A Dtest_uks.py119 ev1, vxc1 = uks.get_vxc_full_response(mf._numint, mol, grids0, mf.xc, dm0)
122 exc1_full = numpy.einsum('sxij,sij->x', vxc1[:,:,p0:p1], dm0[:,p0:p1])*2 + ev1[0]
/dports/astro/py-pykep/pykep-2.6/src/third_party/cspice/
H A Ddskx02.c132 integer vxc1, vxc2, vxc3; in dskx02_() local
2212 vxc1 = voxlst[(i__1 = k * 3 - 3) < 150000 && 0 <= in dskx02_()
2221 invox = hitcor[0] > vxc1 - xtol - 1 && hitcor[0] < in dskx02_()
2222 vxc1 + xtol && hitcor[1] > vxc2 - xtol - in dskx02_()
/dports/astro/pykep/pykep-2.6/src/third_party/cspice/
H A Ddskx02.c132 integer vxc1, vxc2, vxc3; in dskx02_() local
2212 vxc1 = voxlst[(i__1 = k * 3 - 3) < 150000 && 0 <= in dskx02_()
2221 invox = hitcor[0] > vxc1 - xtol - 1 && hitcor[0] < in dskx02_()
2222 vxc1 + xtol && hitcor[1] > vxc2 - xtol - in dskx02_()
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Datom_xc.F83 REAL(KIND=dp), DIMENSION(:), POINTER :: deltarho, rho_dum, vxc, vxc1, vxc2 local
90 ALLOCATE (rho(nr, 1), vxc(nr), vxc1(nr), vxc2(nr), rho_dum(nr), deltarho(nr))
95 CALL coulomb_potential_numeric(vxc1, rho(:, 1), atom%basis%grid)
97 vxc1 = -vxc1/z
108 vxc = vxc1 + vxc2
122 atom%basis%grid%rad(ir), rho(ir, 1), deltarho(ir), vxc(ir), vxc1(ir), vxc2(ir)
129 DEALLOCATE (rho, vxc, vxc1, vxc2, rho_dum, deltarho)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Datom_xc.F83 REAL(KIND=dp), DIMENSION(:), POINTER :: deltarho, rho_dum, vxc, vxc1, vxc2 local
90 ALLOCATE (rho(nr, 1), vxc(nr), vxc1(nr), vxc2(nr), rho_dum(nr), deltarho(nr))
95 CALL coulomb_potential_numeric(vxc1, rho(:, 1), atom%basis%grid)
97 vxc1 = -vxc1/z
108 vxc = vxc1 + vxc2
122 atom%basis%grid%rad(ir), rho(ir, 1), deltarho(ir), vxc(ir), vxc1(ir), vxc2(ir)
129 DEALLOCATE (rho, vxc, vxc1, vxc2, rho_dum, deltarho)

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