From c8807b9f00449391dfe41f690ef82ee68c17b8b6 Mon Sep 17 00:00:00 2001 From: Tammo van der Heide Date: Fri, 22 Mar 2024 10:56:13 +0100 Subject: [PATCH] Fix bug in sktwocnt for the global hybrid B3LYP --- sktwocnt/lib/twocnt.f90 | 14 ++-- sktwocnt/prog/input.f90 | 4 + slateratom/lib/xcfunctionals.f90 | 2 + .../HYB-B3LYP/Non-Relativistic/_C-C.skf | 80 +++++++++---------- .../HYB-B3LYP/Non-Relativistic/_C-N.skf | 80 +++++++++---------- .../HYB-B3LYP/Non-Relativistic/_N-C.skf | 80 +++++++++---------- .../HYB-B3LYP/Non-Relativistic/_N-N.skf | 80 +++++++++---------- 7 files changed, 171 insertions(+), 169 deletions(-) diff --git a/sktwocnt/lib/twocnt.f90 b/sktwocnt/lib/twocnt.f90 index db0725b8..a3420957 100644 --- a/sktwocnt/lib/twocnt.f90 +++ b/sktwocnt/lib/twocnt.f90 @@ -253,7 +253,9 @@ subroutine get_twocenter_integrals(inp, imap, skham, skover) call xc_f03_func_init(xcfunc_c, XC_GGA_C_PBE, XC_UNPOLARIZED) elseif (inp%iXC == 7) then call xc_f03_func_init(xcfunc_xc, XC_HYB_GGA_XC_B3LYP, XC_UNPOLARIZED) - call xc_f03_func_set_ext_params(xcfunc_xc, [0.20_dp, 0.72_dp, 0.81_dp]) + ! Adjustable fraction of Fock-type exchange, otherwise standard parametrization taken from + ! J. Phys. Chem. 1994, 98, 45, 11623-11627; DOI: 10.1021/j100096a001 + call xc_f03_func_set_ext_params(xcfunc_xc, [inp%camAlpha, 0.72_dp, 0.81_dp]) elseif (inp%iXC == 8) then call xc_f03_func_init(xcfunc_xc, XC_HYB_GGA_XC_CAMY_B3LYP, XC_UNPOLARIZED) call xc_f03_func_set_ext_params(xcfunc_xc, [0.81_dp, inp%camAlpha + inp%camBeta,& @@ -657,17 +659,11 @@ subroutine getskintegrals(beckeInt, radialHFQuadrature, nRad, nAng, atom1, atom2 ! total density: \int (|\phi_1|^2 + |\phi_2|^2) dens = getDensity(radval1(:, i1), radval2(:, i2), spherval1, spherval2, weights) - if (iXC == xcFunctional%HYB_B3LYP) then - ! full-range Hartree-Fock exchange contribution - frx = 0.5_dp * getFullRangeHFContribution(radialHFQuadrature%xx, rr3, ll_max, atom1, atom2,& - & imap, ii, r1, theta1, r2, theta2, weights) - ! add up full-range exchange to the Hamiltonian - integ1 = integ1 - frx - elseif (iXC == xcFunctional%HYB_PBE0) then + if (iXC == xcFunctional%HYB_PBE0 .or. iXC == xcFunctional%HYB_B3LYP) then ! full-range Hartree-Fock exchange contribution frx = 0.5_dp * camAlpha * getFullRangeHFContribution(radialHFQuadrature%xx, rr3, ll_max,& & atom1, atom2, imap, ii, r1, theta1, r2, theta2, weights) - ! add up full-/long-range exchange to the Hamiltonian + ! add up full-range exchange to the Hamiltonian integ1 = integ1 - frx elseif (tLC) then ! long-range Hartree-Fock exchange contribution diff --git a/sktwocnt/prog/input.f90 b/sktwocnt/prog/input.f90 index f1038db9..8f8a90d3 100644 --- a/sktwocnt/prog/input.f90 +++ b/sktwocnt/prog/input.f90 @@ -113,10 +113,14 @@ subroutine readInput(inp, fname) inp%iXC = iXC if (inp%iXC == xcFunctional%HYB_B3LYP) then + ! 20% HFX hard-coded at the moment + inp%camAlpha = 0.2_dp + inp%camBeta = 0.0_dp call nextline_(fp, iLine, line) read(line, *, iostat=iErr) inp%nRadial, inp%nAngular, inp%ll_max, inp%rm call checkerror_(fname, line, iLine, iErr) elseif (inp%iXC == xcFunctional%HYB_PBE0) then + inp%camBeta = 0.0_dp call nextline_(fp, iLine, line) ! currently only HYB-PBE0 does support arbitrary HFX portions (HYB-B3LYP does not) read(line, *, iostat=iErr) inp%camAlpha diff --git a/slateratom/lib/xcfunctionals.f90 b/slateratom/lib/xcfunctionals.f90 index 62fb287a..8ef864b0 100644 --- a/slateratom/lib/xcfunctionals.f90 +++ b/slateratom/lib/xcfunctionals.f90 @@ -772,6 +772,8 @@ subroutine getExcVxc_HYB_B3LYP(abcissa, dz, dzdr, rho, drho, sigma, exc, vxc) vxcsigma(:,:) = 0.0_dp call xc_f03_func_init(xcfunc_xc, XC_HYB_GGA_XC_B3LYP, XC_POLARIZED) + ! Standard parametrization of B3LYP taken from + ! J. Phys. Chem. 1994, 98, 45, 11623-11627; DOI: 10.1021/j100096a001 call xc_f03_func_set_ext_params(xcfunc_xc, [0.20_dp, 0.72_dp, 0.81_dp]) ! exchange + correlation diff --git a/test/prog/sktable/HYB-B3LYP/Non-Relativistic/_C-C.skf b/test/prog/sktable/HYB-B3LYP/Non-Relativistic/_C-C.skf index 134f770f..19226abe 100644 --- a/test/prog/sktable/HYB-B3LYP/Non-Relativistic/_C-C.skf +++ b/test/prog/sktable/HYB-B3LYP/Non-Relativistic/_C-C.skf @@ -30,46 +30,46 @@ 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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