Coding conventions and improve stability of one regtest (cp2k#3769)

hfp · Nov 9, 2024 · 9d12e20 · 9d12e20
1 parent 8e5fe44
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Showing 5 changed files with 22 additions and 19 deletions.
diff --git a/src/eeq_data.F b/src/eeq_data.F
@@ -105,20 +105,20 @@ MODULE eeq_data
       & 2.8055966_dp, 3.0968677_dp, 1.6597596_dp, 3.2191575_dp, 1.5388148_dp, &
       & 2.1222013_dp]
 
-   ! covalent radii (taken from Pyykko and Atsumi, Chem. Eur. J. 15, 2009, 188-197)
-   ! values for metals decreased by 10 %
-   REAL(KIND=dp), PARAMETER :: rcov(1:maxElem) = [&
-      & 0.32_dp, 0.46_dp, 1.20_dp, 0.94_dp, 0.77_dp, 0.75_dp, 0.71_dp, 0.63_dp, &
-      & 0.64_dp, 0.67_dp, 1.40_dp, 1.25_dp, 1.13_dp, 1.04_dp, 1.10_dp, 1.02_dp, &
-      & 0.99_dp, 0.96_dp, 1.76_dp, 1.54_dp, 1.33_dp, 1.22_dp, 1.21_dp, 1.10_dp, &
-      & 1.07_dp, 1.04_dp, 1.00_dp, 0.99_dp, 1.01_dp, 1.09_dp, 1.12_dp, 1.09_dp, &
-      & 1.15_dp, 1.10_dp, 1.14_dp, 1.17_dp, 1.89_dp, 1.67_dp, 1.47_dp, 1.39_dp, &
-      & 1.32_dp, 1.24_dp, 1.15_dp, 1.13_dp, 1.13_dp, 1.08_dp, 1.15_dp, 1.23_dp, &
-      & 1.28_dp, 1.26_dp, 1.26_dp, 1.23_dp, 1.32_dp, 1.31_dp, 2.09_dp, 1.76_dp, &
-      & 1.62_dp, 1.47_dp, 1.58_dp, 1.57_dp, 1.56_dp, 1.55_dp, 1.51_dp, 1.52_dp, &
-      & 1.51_dp, 1.50_dp, 1.49_dp, 1.49_dp, 1.48_dp, 1.53_dp, 1.46_dp, 1.37_dp, &
-      & 1.31_dp, 1.23_dp, 1.18_dp, 1.16_dp, 1.11_dp, 1.12_dp, 1.13_dp, 1.32_dp, &
-      & 1.30_dp, 1.30_dp, 1.36_dp, 1.31_dp, 1.38_dp, 1.42_dp]
+!  ! covalent radii (taken from Pyykko and Atsumi, Chem. Eur. J. 15, 2009, 188-197)
+!  ! values for metals decreased by 10 %
+!  REAL(KIND=dp), PARAMETER :: rcov(1:maxElem) = [&
+!     & 0.32_dp, 0.46_dp, 1.20_dp, 0.94_dp, 0.77_dp, 0.75_dp, 0.71_dp, 0.63_dp, &
+!     & 0.64_dp, 0.67_dp, 1.40_dp, 1.25_dp, 1.13_dp, 1.04_dp, 1.10_dp, 1.02_dp, &
+!     & 0.99_dp, 0.96_dp, 1.76_dp, 1.54_dp, 1.33_dp, 1.22_dp, 1.21_dp, 1.10_dp, &
+!     & 1.07_dp, 1.04_dp, 1.00_dp, 0.99_dp, 1.01_dp, 1.09_dp, 1.12_dp, 1.09_dp, &
+!     & 1.15_dp, 1.10_dp, 1.14_dp, 1.17_dp, 1.89_dp, 1.67_dp, 1.47_dp, 1.39_dp, &
+!     & 1.32_dp, 1.24_dp, 1.15_dp, 1.13_dp, 1.13_dp, 1.08_dp, 1.15_dp, 1.23_dp, &
+!     & 1.28_dp, 1.26_dp, 1.26_dp, 1.23_dp, 1.32_dp, 1.31_dp, 2.09_dp, 1.76_dp, &
+!     & 1.62_dp, 1.47_dp, 1.58_dp, 1.57_dp, 1.56_dp, 1.55_dp, 1.51_dp, 1.52_dp, &
+!     & 1.51_dp, 1.50_dp, 1.49_dp, 1.49_dp, 1.48_dp, 1.53_dp, 1.46_dp, 1.37_dp, &
+!     & 1.31_dp, 1.23_dp, 1.18_dp, 1.16_dp, 1.11_dp, 1.12_dp, 1.13_dp, 1.32_dp, &
+!     & 1.30_dp, 1.30_dp, 1.36_dp, 1.31_dp, 1.38_dp, 1.42_dp]
    ! ==========================================================================
    !> Electronegativity equilibration charge model published in
    !>

diff --git a/src/eeq_method.F b/src/eeq_method.F
@@ -368,7 +368,7 @@ SUBROUTINE eeq_forces(qs_env, charges, dcharges, gradient, stress, &
       TYPE(neighbor_list_iterator_p_type), &
          DIMENSION(:), POINTER                           :: nl_iterator
       TYPE(neighbor_list_set_p_type), DIMENSION(:), &
-         POINTER                                         :: sab_ew => NULL()
+         POINTER                                         :: sab_ew
       TYPE(particle_type), DIMENSION(:), POINTER         :: particle_set
       TYPE(qs_force_type), DIMENSION(:), POINTER         :: force
       TYPE(qs_kind_type), DIMENSION(:), POINTER          :: qs_kind_set
@@ -1011,8 +1011,8 @@ SUBROUTINE pbc_solver(charges, lambda, eeq_energy, eeq_mat, particle_set, &
       INTEGER, DIMENSION(3)                              :: cvec, ncell, periodic
       INTEGER, DIMENSION(:), POINTER                     :: cind, rind
       REAL(KIND=dp)                                      :: ad, alpha, astep, deth, dr, eeqn, &
-                                                            eps_diis = 1.E-9_dp, ftime, grc1, &
-                                                            grc2, rcut, res, resin, rmax, te, ti
+                                                            eps_diis, ftime, grc1, grc2, rcut, &
+                                                            res, resin, rmax, te, ti
       REAL(KIND=dp), ALLOCATABLE, DIMENSION(:)           :: bvec, dvec
       REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :)        :: dmat, fvec, vmat, xvec
       REAL(KIND=dp), DIMENSION(3)                        :: ri, rij, rijl, rj

diff --git a/src/ewald_environment_types.F b/src/ewald_environment_types.F
@@ -392,7 +392,7 @@ SUBROUTINE read_ewald_section_tb(ewald_env, ewald_section, hmat, silent, pset)
       LOGICAL, INTENT(IN), OPTIONAL                      :: silent
       CHARACTER(LEN=*), OPTIONAL                         :: pset
 
-      CHARACTER(LEN=5)                                   :: param = "none"
+      CHARACTER(LEN=5)                                   :: param
       INTEGER                                            :: i, iw, n(3)
       INTEGER, DIMENSION(:), POINTER                     :: gmax_read
       LOGICAL                                            :: do_print, explicit
@@ -402,6 +402,7 @@ SUBROUTINE read_ewald_section_tb(ewald_env, ewald_section, hmat, silent, pset)
       logger => cp_get_default_logger()
       do_print = .TRUE.
       IF (PRESENT(silent)) do_print = .NOT. silent
+      param = "none"
       IF (PRESENT(pset)) param = pset
 
       ewald_env%do_multipoles = .FALSE.

diff --git a/tests/xTB/regtest-gfn0/TEST_FILES b/tests/xTB/regtest-gfn0/TEST_FILES
@@ -16,7 +16,7 @@ si_kp.inp                                  0
 si_smear.inp                               0
 SiC_virial.inp                             0
 SiC-stress.inp                             0
-ch2o_eeq.inp                               1    1.0E-12              -7.84498782089221
+ch2o_eeq.inp                               1    1.0E-11              -7.84498782090161
 ch2o_eloc.inp                              0
 ch2o_eper.inp                              0
 #EOF
diff --git a/tests/xTB/regtest-gfn0/ch2o_eeq.inp b/tests/xTB/regtest-gfn0/ch2o_eeq.inp
@@ -18,6 +18,8 @@
       &END XTB
     &END QS
     &SCF
+      EPS_SCF 1.E-8
+      MAX_SCF 50
       SCF_GUESS ATOMIC
     &END SCF
   &END DFT