diff --git a/src/atom_kind_orbitals.F b/src/atom_kind_orbitals.F index 65efc9a99d..5e135fb7b1 100644 --- a/src/atom_kind_orbitals.F +++ b/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)) diff --git a/tests/SIRIUS/regtest-1/N2.inp b/tests/SIRIUS/regtest-1/N2.inp new file mode 100644 index 0000000000..672917a863 --- /dev/null +++ b/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 diff --git a/tests/SIRIUS/regtest-1/TEST_FILES b/tests/SIRIUS/regtest-1/TEST_FILES index ac0d3e39c0..1e68b905b2 100644 --- a/tests/SIRIUS/regtest-1/TEST_FILES +++ b/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