diff --git a/src/atomic_kind_types.F b/src/atomic_kind_types.F index 6cd202991a..056ba92df6 100644 --- a/src/atomic_kind_types.F +++ b/src/atomic_kind_types.F @@ -61,8 +61,7 @@ MODULE atomic_kind_types projectors USE periodic_table, ONLY: get_ptable_info USE physcon, ONLY: bohr,& - evolt,& - massunit + evolt USE qs_dftb_types, ONLY: qs_dftb_atom_type USE qs_dftb_utils, ONLY: deallocate_dftb_atom_param,& get_dftb_atom_param,& @@ -2077,7 +2076,6 @@ CONTAINS kgpot_name = "" kgpot_type = "" z = -1 - atomic_kind%mass=-1.0_dp zeff_correction = 0.0_dp dft_section => section_vals_get_subs_vals(force_env_section,"DFT",error=error) CALL section_vals_get(kind_section,n_repetition=n_rep,error=error) @@ -2150,7 +2148,7 @@ CONTAINS " and for the DEFAULT section but no match was found. Check your input file!",para_env) END IF ! Retrieve information on element - CALL get_ptable_info(atomic_kind%element_symbol, amass=atomic_kind%mass, ielement=z) + CALL get_ptable_info(atomic_kind%element_symbol, ielement=z) ! Normal parsing of the KIND section IF (k_rep>0) THEN @@ -2180,12 +2178,6 @@ CONTAINS ENDIF CALL section_vals_val_get(kind_section,i_rep_section=k_rep,& keyword_name="CORE_CORRECTION",r_val=zeff_correction,error=error) - CALL section_vals_val_get(kind_section,i_rep_section=k_rep,& - keyword_name="MASS",n_rep_val=i,error=error) - IF (i>0) THEN - CALL section_vals_val_get(kind_section,i_rep_section=k_rep,& - keyword_name="MASS",r_val=atomic_kind%mass,error=error) - END IF CALL section_vals_val_get(kind_section,i_rep_section=k_rep,& keyword_name="I_SCP",n_rep_val=i,error=error) IF (i>0) THEN @@ -2433,8 +2425,6 @@ CONTAINS END IF - atomic_kind%mass = atomic_kind%mass*massunit - ! Allocate and initialise the orbital basis set data set structure CALL init_orbital_pointers(5) ! debug the SUN optimizer diff --git a/tests/MC/regtest/TEST_FILES_RESET b/tests/MC/regtest/TEST_FILES_RESET index de013bebb5..09d19946ac 100644 --- a/tests/MC/regtest/TEST_FILES_RESET +++ b/tests/MC/regtest/TEST_FILES_RESET @@ -63,3 +63,5 @@ MC_QS.inp canonical.inp # canonical_bias.inp +# MASS is now taken from psf file instead of periodic table +MC_QS.inp diff --git a/tests/TAMC/regtest/TEST_FILES_RESET b/tests/TAMC/regtest/TEST_FILES_RESET index 7a9c10f10b..57bb0c0d46 100644 --- a/tests/TAMC/regtest/TEST_FILES_RESET +++ b/tests/TAMC/regtest/TEST_FILES_RESET @@ -7,3 +7,5 @@ dimer.inp dimer.inp # dimer.inp +# MASS is now taken from psf file instead of periodic table +dimer.inp