Fix uninitialized variable (#3261)

src/atom_kind_orbitals.F

@@ -415,6 +415,8 @@ CONTAINS
          END IF
       END IF
 
+      nr = basis%grid%nr
+
       IF (PRESENT(density)) THEN
          IF (ASSOCIATED(density)) DEALLOCATE (density)
          ALLOCATE (density(nr))

tests/SIRIUS/regtest-1/N2.inp

@@ -0,0 +1,68 @@
+&GLOBAL
+  PRINT_LEVEL MEDIUM
+  PROJECT N2
+  #RUN_TYPE ENERGY
+&END GLOBAL
+
+&FORCE_EVAL
+  METHOD SIRIUS
+  &DFT
+    BASIS_SET_FILE_NAME ./BASIS_MOLOPT
+    POTENTIAL_FILE_NAME ./GTH_POTENTIALS
+    &XC
+      &XC_FUNCTIONAL
+        &LDA_C_XALPHA
+          ALPHA 0.66666666666
+          SCALE 1.0
+        &END LDA_C_XALPHA
+      &END XC_FUNCTIONAL
+    &END XC
+  &END DFT
+  &PW_DFT
+    &CONTROL
+      CYCLIC_BLOCK_SIZE 32
+      GEN_EVP_SOLVER_NAME lapack
+      PROCESSING_UNIT cpu
+      STD_EVP_SOLVER_NAME lapack
+      VERBOSITY 1
+    &END CONTROL
+    &ITERATIVE_SOLVER
+      CONVERGE_BY_ENERGY 1
+      ENERGY_TOLERANCE 1e-5
+      NUM_STEPS 200
+      #SUBSPACE_SIZE 4
+      TYPE davidson
+    &END ITERATIVE_SOLVER
+    &MIXER
+      BETA 0.6
+      MAX_HISTORY 8
+      TYPE broyden2
+    &END MIXER
+    &PARAMETERS
+      DENSITY_TOL 1e-8
+      ELECTRONIC_STRUCTURE_METHOD pseudopotential
+      ENERGY_TOL 1e-10
+      GK_CUTOFF 5.47722557
+      NGRIDK 1 1 1
+      NUM_DFT_ITER 100
+      PW_CUTOFF 10.95445115
+      SMEARING_WIDTH 0.01
+    &END PARAMETERS
+  &END PW_DFT
+  &SUBSYS
+    &CELL
+      A [bohr] 16.0 0.0 0.0
+      B [bohr] 0.0 16.0 0.0
+      C [bohr] 0.0 0.0 16.0
+    &END CELL
+    &COORD
+      SCALED
+      N      0.0               0.0   0.0
+      N      0.14763485355     0.0   0.0
+    &END COORD
+    &KIND N
+      BASIS_SET DZVP-MOLOPT-GTH
+      POTENTIAL GTH-PBE-q5
+    &END KIND
+  &END SUBSYS
+&END FORCE_EVAL

tests/SIRIUS/regtest-1/TEST_FILES

@@ -15,4 +15,5 @@ Fe_dos.inp                                  85    1.0E-5           -253.66868454
 He-full-potential.inp                       85    2.0E-5           -2.835079449006924
 SrVO.inp                                    85    1.0E-5           -156.387115103329052
 LiF.inp                                     85    1.0E-5           -36.658534644530739
+N2.inp                                      85    1.0E-9          -16.572137676650989
 #EOF