/dports/science/qbox/qbox-public-rel1_73_3/src/ |
H A D | BHandHLYPFunctional.cpp | 45 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()
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H A D | B3LYPFunctional.cpp | 46 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()
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H A D | testXCFunctional.cpp | 117 double *vxc1 = xcf->vxc1; in main() local 120 dxcsum += rh[0][i] * ( exc[i] - vxc1[i] ); in main()
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H A D | XCFunctional.h | 70 double *vxc1, *vxc1_up, *vxc1_dn; variable 91 vxc1 = vxc1_up = vxc1_dn = 0; in XCFunctional()
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H A D | testVWN.cpp | 45 << f.exc[i] << " " << f.vxc1[i] << endl; in main() 59 cout << f.rho[i] << " " << f.exc[i] << " " << f.vxc1[i] in main()
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H A D | PBEFunctional.cpp | 48 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()
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H A D | LDAFunctional.cpp | 34 assert(vxc1 != 0); in setxc() 38 xc_unpolarized(rho[ir],exc[ir],vxc1[ir]); in setxc()
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H A D | B3LYPFunctional.h | 35 double *exc, double *vxc1, double *vxc2);
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H A D | BHandHLYPFunctional.h | 35 double *exc, double *vxc1, double *vxc2);
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H A D | PBEFunctional.h | 38 double *exc, double *vxc1, double *vxc2);
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H A D | LDAFunctional.h | 53 vxc1 = &_vxc[0][0]; in LDAFunctional()
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H A D | SCANFunctional.h | 39 double *vxc1, double *vxc2, double *vxc3);
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H A D | VWNFunctional.h | 57 vxc1 = &_vxc[0][0]; in VWNFunctional()
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H A D | testLDAFunctional.cpp | 79 dxcsum += xcf.rho[i] * ( xcf.exc[i] - xcf.vxc1[i] ); in main()
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H A D | VWNFunctional.cpp | 37 assert(vxc1 != 0); in setxc() 45 vxc1[ir] = vx + vc; in setxc()
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H A D | BLYPFunctional.cpp | 44 vxc1 = &_vxc1[0]; in BLYPFunctional() 92 assert( vxc1 != 0 ); in setxc() 106 vxc1[i] = vx1 + vc1; in setxc()
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H A D | SCANFunctional.cpp | 51 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()
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/dft/test/ |
H A D | test_libxc.py | 224 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)
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H A D | test_xcfun.py | 243 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):
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/grad/test/ |
H A D | test_rks.py | 327 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]
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H A D | test_uks.py | 119 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]
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/dports/astro/py-pykep/pykep-2.6/src/third_party/cspice/ |
H A D | dskx02.c | 132 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_()
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/dports/astro/pykep/pykep-2.6/src/third_party/cspice/ |
H A D | dskx02.c | 132 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_()
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | atom_xc.F | 83 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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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | atom_xc.F | 83 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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