TDDFPT GAPW (#3011)

cp2k · Sep 29, 2023 · fb5fecc · fb5fecc
1 parent fc165b5
commit fb5fecc
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Showing 5 changed files with 330 additions and 192 deletions.
diff --git a/src/atom_types.F b/src/atom_types.F
@@ -2846,7 +2846,7 @@ SUBROUTINE read_ecp_potential(element_symbol, potential, pseudo_name, pseudo_fil
 
       CHARACTER(LEN=240)                                 :: line
       CHARACTER(len=5*default_string_length)             :: line_att
-      CHARACTER(LEN=LEN(element_symbol))                 :: symbol
+      CHARACTER(LEN=LEN(element_symbol)+1)               :: symbol
       CHARACTER(LEN=LEN(pseudo_name))                    :: apname
       INTEGER                                            :: i, ic, l, ncore, nel
       LOGICAL                                            :: found, is_ok, read_from_input

diff --git a/src/qs_linres_kernel.F b/src/qs_linres_kernel.F
@@ -541,10 +541,10 @@ SUBROUTINE apply_op_2_dft(qs_env, p_env)
       END DO
       DEALLOCATE (v_rspace_new)
       IF (ASSOCIATED(v_xc_tau)) THEN
-      DO ispin = 1, nspins
-         CALL pw_pool_give_back_pw(auxbas_pw_pool, v_xc_tau(ispin))
-      END DO
-      DEALLOCATE (v_xc_tau)
+         DO ispin = 1, nspins
+            CALL pw_pool_give_back_pw(auxbas_pw_pool, v_xc_tau(ispin))
+         END DO
+         DEALLOCATE (v_xc_tau)
       END IF
 
       CALL timestop(handle)
@@ -921,7 +921,6 @@ SUBROUTINE apply_xc_admm(qs_env, p_env)
                rho_atom_set => admm_env%admm_gapw_env%local_rho_set%rho_atom_set
                rho1_atom_set => p_env%local_rho_set_admm%rho_atom_set
                CALL calculate_xc_2nd_deriv_atom(rho_atom_set, rho1_atom_set, qs_env, xc_section, para_env, &
-                                                do_tddft=.FALSE., do_triplet=.FALSE., &
                                                 kind_set_external=admm_env%admm_gapw_env%admm_kind_set)
                basis_type = "AUX_FIT_SOFT"
                task_list => admm_env%admm_gapw_env%task_list