diff --git a/src/qs_vxc_atom.F b/src/qs_vxc_atom.F index f4dfbba9a8..afaf8f764e 100644 --- a/src/qs_vxc_atom.F +++ b/src/qs_vxc_atom.F @@ -1173,16 +1173,15 @@ CONTAINS tau_f REAL(dp) :: beta, density_cut, gradient_cut, oeps1, & tau_cut - REAL(dp), CONTIGUOUS, DIMENSION(:, :), POINTER :: rho_nlcc, weight - REAL(dp), CONTIGUOUS, DIMENSION(:, :, :), POINTER :: rho0_h, rho0_s, rho1_h, rho1_s, rho_h, & - rho_s, tau0_h, tau0_s, tau1_h, tau1_s, & - tau_h, tau_s, vtau_h, vtau_s, vxc_h, & - vxc_s - REAL(dp), CONTIGUOUS, DIMENSION(:, :, :, :), & - POINTER :: drho0_h, drho0_s, drho1_h, drho1_s, & - drho_h, drho_s, vxg_h, vxg_s + REAL(dp), CONTIGUOUS, DIMENSION(:, :, :), POINTER :: vxc_h, vxc_s REAL(dp), DIMENSION(1, 1, 1) :: tau_d REAL(dp), DIMENSION(1, 1, 1, 1) :: rho_d + REAL(dp), DIMENSION(:, :), POINTER :: rho_nlcc, weight + REAL(dp), DIMENSION(:, :, :), POINTER :: rho0_h, rho0_s, rho1_h, rho1_s, rho_h, & + rho_s, tau0_h, tau0_s, tau1_h, tau1_s, & + tau_h, tau_s, vtau_h, vtau_s + REAL(dp), DIMENSION(:, :, :, :), POINTER :: drho0_h, drho0_s, drho1_h, drho1_s, & + drho_h, drho_s, vxg_h, vxg_s REAL(KIND=dp), DIMENSION(-4:4) :: ak TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set TYPE(dft_control_type), POINTER :: dft_control @@ -1445,16 +1444,12 @@ CONTAINS ! hard atom density ! CALL xc_dset_zero_all(deriv_set) -!deb CALL vxc_of_r_new(xc_fun_section, rho_set_h, deriv_set, 1, needs, weight, & -!deb lsd, na, nr, exc_h, vxc_h, vxg_h, vtau_h) CALL xc_2nd_deriv_of_r(xc_section=xc_section, & rho_set=rho_set_h, rho1_set=rho1_set_h, & deriv_set=deriv_set, & w=weight, vxc=vxc_h, vxg=vxg_h, do_triplet=is_triplet) ! soft atom density ! CALL xc_dset_zero_all(deriv_set) -!deb CALL vxc_of_r_new(xc_fun_section, rho_set_s, deriv_set, 1, needs, weight, & -!deb lsd, na, nr, exc_s, vxc_s, vxg_s, vtau_s) CALL xc_2nd_deriv_of_r(xc_section=xc_section, & rho_set=rho_set_s, rho1_set=rho1_set_s, & deriv_set=deriv_set, & diff --git a/tests/QS/regtest-tddfpt-admm/TEST_FILES b/tests/QS/regtest-tddfpt-admm/TEST_FILES index 4b4ffcb02b..3371fd4b68 100644 --- a/tests/QS/regtest-tddfpt-admm/TEST_FILES +++ b/tests/QS/regtest-tddfpt-admm/TEST_FILES @@ -7,5 +7,5 @@ h2o_a01.inp 1 6.0E-11 -17.24005860897760 h2o_a02.inp 1 6.0E-11 -17.13768744679261 h2o_a03.inp 1 6.0E-11 -17.20804254307528 -h2o_a04.inp 1 6.0E-11 -17.04346339096423 +h2o_a04.inp 1 2.0E-10 -17.085398280 #EOF diff --git a/tests/QS/regtest-tddfpt-admm/h2o_a04.inp b/tests/QS/regtest-tddfpt-admm/h2o_a04.inp index 8e25ef64de..f068a7ee9e 100644 --- a/tests/QS/regtest-tddfpt-admm/h2o_a04.inp +++ b/tests/QS/regtest-tddfpt-admm/h2o_a04.inp @@ -7,7 +7,7 @@ ADMM_KERNEL_XC_CORRECTION F NSTATES 2 MAX_ITER 50 - CONVERGENCE [eV] 1.0e-5 + CONVERGENCE [eV] 1.0e-7 RKS_TRIPLETS F &END TDDFPT &END PROPERTIES @@ -34,10 +34,10 @@ &END &OUTER_SCF MAX_SCF 20 - EPS_SCF 1.0E-6 + EPS_SCF 1.0E-7 &END MAX_SCF 50 - EPS_SCF 1.0E-6 + EPS_SCF 1.0E-7 &END SCF &XC &XC_FUNCTIONAL PBE0