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Remove debug code and CONTIGUOUS argument, update regtests (#3124)

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Juerg Hutter 2023-11-22 11:21:21 +01:00 • committed by GitHub
parent 183bfa028a
commit 662b2c64c0
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3 changed files with 11 additions and 16 deletions
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19
src/qs_vxc_atom.F
View file

@ -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, &

2
tests/QS/regtest-tddfpt-admm/TEST_FILES
View file

@ -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

6
tests/QS/regtest-tddfpt-admm/h2o_a04.inp
View file

@ -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