Docker: Fix Intel testers (#5517)

cmake/CompilerConfiguration.cmake

@@ -141,6 +141,7 @@ add_link_options("$<$<CONFIG:ASAN>:-fsanitize=address>")
 
 # Baseline
 add_compile_options(
+  "$<$<COMPILE_LANG_AND_ID:Fortran,Intel,IntelLLVM>:-g;-traceback>"
   "$<$<COMPILE_LANG_AND_ID:Fortran,Intel>:-free;-stand;f08;-fpp;-qopenmp;-heap-arrays;-D__MAX_CONTR=4>"
   "$<$<COMPILE_LANG_AND_ID:Fortran,Intel>:-fp-model;consistent;-fpscomp;logicals>"
   "$<$<COMPILE_LANG_AND_ID:Fortran,IntelLLVM>:-free;-stand;f08;-fpp;-qopenmp;-D__MAX_CONTR=4>"
@@ -149,11 +150,10 @@ add_compile_options(
 
 # Release
 add_compile_options(
-  "$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:Fortran,IntelLLVM>>:-O3;-xHOST;-g;-D__HAS_IEEE_EXCEPTIONS>"
+  "$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:Fortran,IntelLLVM>>:-O3;-xHOST;-D__HAS_IEEE_EXCEPTIONS>"
-  "$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:Fortran,Intel>>:-O2;-xHOST;-g;-D__HAS_IEEE_EXCEPTIONS>"
+  "$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:Fortran,Intel>>:-O2;-xHOST;-D__HAS_IEEE_EXCEPTIONS>"
-  "$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:CXX,IntelLLVM>>:-O3;-xHOST;-g>"
+  "$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:CXX,IntelLLVM>>:-O3;-xHOST>"
-  "$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:C,IntelLLVM>>:-O3;-xHOST;-g>"
+  "$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:C,IntelLLVM>>:-O3;-xHOST>")
-)
 
 # Debug
 add_compile_options(

src/core_ppl.F

@@ -189,7 +189,11 @@ CONTAINS
       dokp = (nimages > 1)
 
       IF (dokp) THEN
-         CPASSERT(PRESENT(cell_to_index) .AND. ASSOCIATED(cell_to_index))
+         IF (PRESENT(cell_to_index)) THEN
+            CPASSERT(ASSOCIATED(cell_to_index))
+         ELSE
+            CPABORT("Missing cell_to_index for k-point calculation")
+         END IF
       END IF
 
       IF (calculate_forces .OR. doat) THEN

src/core_ppnl.F

@@ -184,7 +184,11 @@ CONTAINS
          do_kp = (nimages > 1)
 
          IF (do_kp) THEN
-            CPASSERT(PRESENT(cell_to_index) .AND. ASSOCIATED(cell_to_index))
+            IF (PRESENT(cell_to_index)) THEN
+               CPASSERT(ASSOCIATED(cell_to_index))
+            ELSE
+               CPABORT("Missing cell_to_index for k-point calculation")
+            END IF
          END IF
 
          IF (calculate_forces .OR. doat) THEN

src/emd/rt_bse.F

@@ -1398,11 +1398,13 @@ CONTAINS
       END IF
 
       NULLIFY (work)
-      IF (PRESENT(work_opt) .AND. SIZE(work_opt) >= 4) THEN
+      deallocate_work = .TRUE.
-         deallocate_work = .FALSE.
+      IF (PRESENT(work_opt)) THEN
+         deallocate_work = SIZE(work_opt) < 4
+      END IF
+      IF (.NOT. deallocate_work) THEN
          work => work_opt
       ELSE
-         deallocate_work = .TRUE.
          ALLOCATE (work(4))
          ! Allocate the work storage on the fly
          DO i = 1, 4

src/motion/cp_lbfgs.F

@@ -224,7 +224,9 @@ CONTAINS
 !                           *  *  *
 
       wunit = default_output_unit
-      IF (PRESENT(iwunit) .AND. iwunit > 0) wunit = iwunit
+      IF (PRESENT(iwunit)) THEN
+         IF (iwunit > 0) wunit = iwunit
+      END IF
 
       IF (task == 'START') THEN
          CALL cite_reference(Byrd1995)
@@ -450,7 +452,9 @@ CONTAINS
 !                           *  *  *
 
       wunit = default_output_unit
-      IF (PRESENT(iwunit) .AND. iwunit > 0) wunit = iwunit
+      IF (PRESENT(iwunit)) THEN
+         IF (iwunit > 0) wunit = iwunit
+      END IF
 
       keep_space_group = .FALSE.
       IF (PRESENT(spgr)) THEN
@@ -1047,7 +1051,9 @@ CONTAINS
       INTEGER                                            :: i, nbdd, wunit
 
       wunit = default_output_unit
-      IF (PRESENT(iwunit) .AND. iwunit > 0) wunit = iwunit
+      IF (PRESENT(iwunit)) THEN
+         IF (iwunit > 0) wunit = iwunit
+      END IF
 
 !     ************
 !     Initialize nbdd, x_projected, constrained and boxed.
@@ -1307,7 +1313,9 @@ CONTAINS
                                                             tu, wmc, wmp, wmw, zibp
 
       wunit = default_output_unit
-      IF (PRESENT(iwunit) .AND. iwunit > 0) wunit = iwunit
+      IF (PRESENT(iwunit)) THEN
+         IF (iwunit > 0) wunit = iwunit
+      END IF
 
 !     References:
 !
@@ -2155,7 +2163,9 @@ CONTAINS
       INTEGER                                            :: i, iact, k, wunit
 
       wunit = default_output_unit
-      IF (PRESENT(iwunit) .AND. iwunit > 0) wunit = iwunit
+      IF (PRESENT(iwunit)) THEN
+         IF (iwunit > 0) wunit = iwunit
+      END IF
 
       nenter = 0
       ileave = n + 1
@@ -2373,7 +2383,9 @@ CONTAINS
       REAL(KIND=dp)                                      :: a1, a2, ddot
 
       wunit = default_output_unit
-      IF (PRESENT(iwunit) .AND. iwunit > 0) wunit = iwunit
+      IF (PRESENT(iwunit)) THEN
+         IF (iwunit > 0) wunit = iwunit
+      END IF
 
       IF (.NOT. (task(1:5) == 'FG_LN')) THEN
 
@@ -2583,7 +2595,9 @@ CONTAINS
       INTEGER                                            :: i, wunit
 
       wunit = default_output_unit
-      IF (PRESENT(iwunit) .AND. iwunit > 0) wunit = iwunit
+      IF (PRESENT(iwunit)) THEN
+         IF (iwunit > 0) wunit = iwunit
+      END IF
 
       IF (iprint >= 0) THEN
          WRITE (wunit, 7001) epsmch
@@ -2670,7 +2684,9 @@ CONTAINS
       INTEGER                                            :: i, imod, wunit
 
       wunit = default_output_unit
-      IF (PRESENT(iwunit) .AND. iwunit > 0) wunit = iwunit
+      IF (PRESENT(iwunit)) THEN
+         IF (iwunit > 0) wunit = iwunit
+      END IF
 
 !           'word' records the status of subspace solutions.
 
@@ -2768,7 +2784,9 @@ CONTAINS
       INTEGER                                            :: i, wunit
 
       wunit = default_output_unit
-      IF (PRESENT(iwunit) .AND. iwunit > 0) wunit = iwunit
+      IF (PRESENT(iwunit)) THEN
+         IF (iwunit > 0) wunit = iwunit
+      END IF
 
       IF (iprint >= 0 .AND. .NOT. (task(1:5) == 'ERROR')) THEN
          WRITE (wunit, 3003)
@@ -3059,7 +3077,9 @@ CONTAINS
 !
 
       wunit = default_output_unit
-      IF (PRESENT(iwunit) .AND. iwunit > 0) wunit = iwunit
+      IF (PRESENT(iwunit)) THEN
+         IF (iwunit > 0) wunit = iwunit
+      END IF
 
       IF (nsub <= 0) RETURN
       IF (iprint >= 99) WRITE (wunit, 4001)

src/motion/dimer_types.F

@@ -309,9 +309,11 @@ CONTAINS
                                 nfixd=nfixed_atoms, &
                                 fixd_list=fixd_list)
          IF (ASSOCIATED(fixd_list)) THEN
-            IF (PRESENT(unit) .AND. unit > 0) THEN
+            IF (PRESENT(unit)) THEN
-               WRITE (unit, "(/,T2,A,T9,A,T71,I10)") &
+               IF (unit > 0) THEN
-                  "DIMER|", "Number of fixed atoms to adjust dimer vector", nfixed_atoms
+                  WRITE (unit, "(/,T2,A,T9,A,T71,I10)") &
+                     "DIMER|", "Number of fixed atoms to adjust dimer vector", nfixed_atoms
+               END IF
             END IF
             DO ii = 1, nfixed_atoms
                IF (.NOT. fixd_list(ii)%restraint%active) THEN

src/negf_io.F

@@ -91,84 +91,110 @@ CONTAINS
 
       exist = .FALSE.
 
-      WRITE (string1, *) icontact
+      IF (my_h00 .OR. my_h01 .OR. my_s00 .OR. my_s01) THEN
-      WRITE (string2, *) ispin
+         IF (.NOT. PRESENT(icontact)) THEN
-
+            CPABORT("Missing contact index for NEGF restart filename")
-      ! try to read from the filename that is generated automatically from the printkey
-      contact_section => section_vals_get_subs_vals(negf_section, "CONTACT")
-      print_key => section_vals_get_subs_vals(contact_section, "RESTART", i_rep_section=icontact)
-
-      IF (my_h00) THEN
-         IF (ispin == 0) THEN
-            middle_name = "N"//TRIM(string1)//"-H00"
-         ELSE
-            middle_name = "N"//TRIM(string1)//"-H00-S"//TRIM(string2)
          END IF
-         filename = negf_generate_filename(logger, print_key, middle_name=middle_name, &
+         WRITE (string1, *) icontact
-                                           extension=".hs", my_local=.FALSE.)
-      END IF
 
-      IF (my_h01) THEN
+         IF (my_h00 .OR. my_h01) THEN
-         IF (ispin == 0) THEN
+            IF (.NOT. PRESENT(ispin)) THEN
-            middle_name = "N"//TRIM(string1)//"-H01"
+               CPABORT("Missing spin index for NEGF restart filename")
-         ELSE
+            END IF
-            middle_name = "N"//TRIM(string1)//"-H01-S"//TRIM(string2)
+            WRITE (string2, *) ispin
          END IF
-         filename = negf_generate_filename(logger, print_key, middle_name=middle_name, &
-                                           extension=".hs", my_local=.FALSE.)
-      END IF
 
-      IF (my_s00) THEN
+         ! Try to read from the filename that is generated automatically from the print key.
-         middle_name = "N"//TRIM(string1)//"-S00"
+         contact_section => section_vals_get_subs_vals(negf_section, "CONTACT")
-         filename = negf_generate_filename(logger, print_key, middle_name=middle_name, &
+         print_key => section_vals_get_subs_vals(contact_section, "RESTART", i_rep_section=icontact)
-                                           extension=".hs", my_local=.FALSE.)
-      END IF
 
-      IF (my_s01) THEN
+         IF (my_h00) THEN
-         middle_name = "N"//TRIM(string1)//"-S01"
+            IF (ispin == 0) THEN
-         filename = negf_generate_filename(logger, print_key, middle_name=middle_name, &
+               middle_name = "N"//TRIM(string1)//"-H00"
-                                           extension=".hs", my_local=.FALSE.)
+            ELSE
-      END IF
+               middle_name = "N"//TRIM(string1)//"-H00-S"//TRIM(string2)
-
+            END IF
-      ! try to read from the filename that is generated automatically from the printkey
+            filename = negf_generate_filename(logger, print_key, middle_name=middle_name, &
-      print_key => section_vals_get_subs_vals(negf_section, "SCATTERING_REGION%RESTART")
+                                              extension=".hs", my_local=.FALSE.)
-
-      IF (my_h) THEN
-         IF (ispin == 0) THEN
-            middle_name = "Hs"
-         ELSE
-            middle_name = "Hs-S"//TRIM(string2)
          END IF
-         filename = negf_generate_filename(logger, print_key, middle_name=middle_name, &
-                                           extension=".hs", my_local=.FALSE.)
-      END IF
 
-      IF (my_s) THEN
+         IF (my_h01) THEN
-         middle_name = "Ss"
+            IF (ispin == 0) THEN
-         filename = negf_generate_filename(logger, print_key, middle_name=middle_name, &
+               middle_name = "N"//TRIM(string1)//"-H01"
-                                           extension=".hs", my_local=.FALSE.)
+            ELSE
-      END IF
+               middle_name = "N"//TRIM(string1)//"-H01-S"//TRIM(string2)
-
+            END IF
-      IF (my_hc) THEN
+            filename = negf_generate_filename(logger, print_key, middle_name=middle_name, &
-         IF (ispin == 0) THEN
+                                              extension=".hs", my_local=.FALSE.)
-            middle_name = "Hsc-N"//TRIM(string1)
+         END IF
-         ELSE
+
-            middle_name = "Hsc-N"//TRIM(string1)//"-S"//TRIM(string2)
+         IF (my_s00) THEN
+            middle_name = "N"//TRIM(string1)//"-S00"
+            filename = negf_generate_filename(logger, print_key, middle_name=middle_name, &
+                                              extension=".hs", my_local=.FALSE.)
+         END IF
+
+         IF (my_s01) THEN
+            middle_name = "N"//TRIM(string1)//"-S01"
+            filename = negf_generate_filename(logger, print_key, middle_name=middle_name, &
+                                              extension=".hs", my_local=.FALSE.)
          END IF
-         filename = negf_generate_filename(logger, print_key, middle_name=middle_name, &
-                                           extension=".hs", my_local=.FALSE.)
       END IF
 
-      IF (my_sc) THEN
+      IF (my_h .OR. my_s .OR. my_hc .OR. my_sc) THEN
-         middle_name = "Ssc-N"//TRIM(string1)
+         IF (my_h .OR. my_hc) THEN
-         filename = negf_generate_filename(logger, print_key, middle_name=middle_name, &
+            IF (.NOT. PRESENT(ispin)) THEN
-                                           extension=".hs", my_local=.FALSE.)
+               CPABORT("Missing spin index for NEGF restart filename")
-      END IF
+            END IF
+            WRITE (string2, *) ispin
+         END IF
 
-      ! try to read from the filename that is generated automatically from the printkey
+         IF (my_hc .OR. my_sc) THEN
-      print_key => section_vals_get_subs_vals(negf_section, "PRINT%RESTART")
+            IF (.NOT. PRESENT(icontact)) THEN
+               CPABORT("Missing contact index for NEGF restart filename")
+            END IF
+            WRITE (string1, *) icontact
+         END IF
+
+         ! Try to read from the filename that is generated automatically from the print key.
+         print_key => section_vals_get_subs_vals(negf_section, "SCATTERING_REGION%RESTART")
+
+         IF (my_h) THEN
+            IF (ispin == 0) THEN
+               middle_name = "Hs"
+            ELSE
+               middle_name = "Hs-S"//TRIM(string2)
+            END IF
+            filename = negf_generate_filename(logger, print_key, middle_name=middle_name, &
+                                              extension=".hs", my_local=.FALSE.)
+         END IF
+
+         IF (my_s) THEN
+            middle_name = "Ss"
+            filename = negf_generate_filename(logger, print_key, middle_name=middle_name, &
+                                              extension=".hs", my_local=.FALSE.)
+         END IF
+
+         IF (my_hc) THEN
+            IF (ispin == 0) THEN
+               middle_name = "Hsc-N"//TRIM(string1)
+            ELSE
+               middle_name = "Hsc-N"//TRIM(string1)//"-S"//TRIM(string2)
+            END IF
+            filename = negf_generate_filename(logger, print_key, middle_name=middle_name, &
+                                              extension=".hs", my_local=.FALSE.)
+         END IF
+
+         IF (my_sc) THEN
+            middle_name = "Ssc-N"//TRIM(string1)
+            filename = negf_generate_filename(logger, print_key, middle_name=middle_name, &
+                                              extension=".hs", my_local=.FALSE.)
+         END IF
+      END IF
 
       IF (my_h_scf) THEN
+         ! Try to read from the filename that is generated automatically from the print key.
+         print_key => section_vals_get_subs_vals(negf_section, "PRINT%RESTART")
          filename = negf_generate_filename(logger, print_key, &
                                            extension="", my_local=.FALSE., iter_string=.TRUE.)
       END IF
@@ -252,14 +278,15 @@ CONTAINS
          root = outPath(1:my_ind1)//my_middle_name(2:LEN_TRIM(my_middle_name))
       END IF
 
-      IF (PRESENT(iter_string) .AND. iter_string) THEN
+      postfix = extension
-         ! use the cp_iter_string as a postfix
+      IF (PRESENT(iter_string)) THEN
-         postfix = "-"//TRIM(cp_iter_string(logger%iter_info, print_key=print_key, for_file=.TRUE.))
+         IF (iter_string) THEN
-         IF (TRIM(postfix) == "-") postfix = ""
+            ! use the cp_iter_string as a postfix
-         ! and add the extension
+            postfix = "-"//TRIM(cp_iter_string(logger%iter_info, print_key=print_key, for_file=.TRUE.))
-         postfix = TRIM(postfix)//extension
+            IF (TRIM(postfix) == "-") postfix = ""
-      ELSE
+            ! and add the extension
-         postfix = extension
+            postfix = TRIM(postfix)//extension
+         END IF
       END IF
 
       ! and let the logger generate the filename

src/qs_loc_utils.F

@@ -244,6 +244,7 @@ CONTAINS
       INTEGER                                            :: dim_op, handle, i, iatom, imo, imoloc, &
                                                             ispin, j, l_spin, lb, nao, naosub, &
                                                             natoms, nmo, nmosub, nspins, s_spin, ub
+      LOGICAL                                            :: loc_coeff_spin_resolved
       REAL(KIND=dp)                                      :: my_occ, occ_imo
       REAL(KIND=dp), DIMENSION(:), POINTER               :: occupations
       REAL(KIND=dp), DIMENSION(:, :), POINTER            :: vecbuffer
@@ -267,13 +268,17 @@ CONTAINS
                          local_molecules=local_molecules, particle_set=particle_set, &
                          para_env=para_env, mos=mos)
          nspins = SIZE(mos, 1)
+         loc_coeff_spin_resolved = .FALSE.
+         IF (PRESENT(loc_coeff)) THEN
+            loc_coeff_spin_resolved = nspins*2 == SIZE(loc_coeff)
+         END IF
          s_spin = 1
          l_spin = nspins
          IF (PRESENT(myspin)) THEN
             s_spin = myspin
             l_spin = myspin
          END IF
-         IF (PRESENT(loc_coeff) .AND. nspins*2 == SIZE(loc_coeff)) THEN
+         IF (loc_coeff_spin_resolved) THEN
             ALLOCATE (moloc_coeff(s_spin:s_spin + 2*(l_spin - s_spin) + 1))
          ELSE
             ALLOCATE (moloc_coeff(s_spin:l_spin))
@@ -284,7 +289,7 @@ CONTAINS
             nmosub = localized_wfn_control%nloc_states(ispin)
             CALL cp_fm_struct_create(tmp_fm_struct, nrow_global=nao, &
                                      ncol_global=nmosub, para_env=para_env, context=mo_coeff%matrix_struct%context)
-            IF (PRESENT(loc_coeff) .AND. nspins*2 == SIZE(loc_coeff)) THEN
+            IF (loc_coeff_spin_resolved) THEN
                CALL cp_fm_create(moloc_coeff(2*ispin - 1), tmp_fm_struct)
                CALL cp_fm_create(moloc_coeff(2*ispin), tmp_fm_struct)
             ELSE
@@ -359,7 +364,7 @@ CONTAINS
                END IF
                nmosub = localized_wfn_control%nloc_states(ispin)
 
-               IF (PRESENT(loc_coeff) .AND. nspins*2 == SIZE(loc_coeff)) THEN
+               IF (loc_coeff_spin_resolved) THEN
                   CALL cp_fm_to_fm(loc_coeff(2*ispin - 1), moloc_coeff(2*ispin - 1))
                   CALL cp_fm_to_fm(loc_coeff(2*ispin), moloc_coeff(2*ispin))
                ELSE

src/tblite_interface.F

@@ -1325,14 +1325,13 @@ CONTAINS
       INTEGER                                            :: nimg, nkind, nsgf, natorb, na, n_mix_cols, mix_offset
       INTEGER                                            :: n_atom, max_orb, max_shell
       INTEGER                                            :: raw_state_status, raw_state_unit
-      LOGICAL                                            :: discard_mixed_output, do_combined_mixing, do_dipole, do_quadrupole, &
+      LOGICAL                                            :: advance_native_mixer, discard_mixed_output, do_combined_mixing, &
-                                                            native_sign_mixing, skip_charge_mixing, &
+                                                            do_dipole, do_quadrupole, native_sign_mixing, &
-                                                            reuse_native_input, skip_scf_dispersion, skip_scf_dispersion_energy, &
+                                                            skip_charge_mixing, reuse_native_input, skip_scf_dispersion, &
-                                                            seed_native_from_rho, &
+                                                            skip_scf_dispersion_energy, seed_native_from_rho, &
                                                             skip_scf_dispersion_gradient, skip_scf_dispersion_potential, &
                                                             use_native_mixer, use_no_mixer
-      REAL(KIND=dp)                                      :: native_seed_charge, norm, moment_alpha, &
+      REAL(KIND=dp)                                      :: native_seed_charge, norm, new_charge, pao
-                                                            new_charge, pao
 #if defined(__TBLITE_DEBUG_DIAGNOSTICS)
       INTEGER                                            :: debug_status
       CHARACTER(LEN=32)                                  :: debug_value
@@ -1405,21 +1404,24 @@ CONTAINS
             CPABORT("Unknown tblite SCC mixer")
          END SELECT
       END IF
-      IF (use_native_mixer .AND. use_rho .AND. (.NOT. calculate_forces) .AND. &
+      IF (use_native_mixer) THEN
-          scf_env%iter_count > dft_control%qs_control%xtb_control%tblite_mixer_iterations) THEN
+         IF (.NOT. ASSOCIATED(scf_env)) CPABORT("tblite SCC mixer requires a QS SCF environment")
-         CPABORT("tblite SCC mixer exceeded TBLITE_MIXER/ITERATIONS")
+         IF (use_rho .AND. (.NOT. calculate_forces)) THEN
-      END IF
+            IF (scf_env%iter_count > dft_control%qs_control%xtb_control%tblite_mixer_iterations) THEN
-      IF (use_native_mixer .AND. use_rho .AND. (.NOT. calculate_forces) .AND. &
+               CPABORT("tblite SCC mixer exceeded TBLITE_MIXER/ITERATIONS")
-          scf_env%iter_count == 1) THEN
+            END IF
-         CALL tb_configure_mixer(tb, dft_control%qs_control%xtb_control%tblite_mixer_iterations, &
+            IF (scf_env%iter_count == 1) THEN
-                                 dft_control%qs_control%xtb_control%tblite_mixer_memory, &
+               CALL tb_configure_mixer(tb, dft_control%qs_control%xtb_control%tblite_mixer_iterations, &
-                                 dft_control%qs_control%xtb_control%tblite_mixer_damping, &
+                                       dft_control%qs_control%xtb_control%tblite_mixer_memory, &
-                                 dft_control%qs_control%xtb_control%tblite_mixer_omega0, &
+                                       dft_control%qs_control%xtb_control%tblite_mixer_damping, &
-                                 dft_control%qs_control%xtb_control%tblite_mixer_min_weight, &
+                                       dft_control%qs_control%xtb_control%tblite_mixer_omega0, &
-                                 dft_control%qs_control%xtb_control%tblite_mixer_max_weight, &
+                                       dft_control%qs_control%xtb_control%tblite_mixer_min_weight, &
-                                 dft_control%qs_control%xtb_control%tblite_mixer_weight_factor, &
+                                       dft_control%qs_control%xtb_control%tblite_mixer_max_weight, &
-                                 dft_control%qs_control%xtb_control%tblite_mixer_solver)
+                                       dft_control%qs_control%xtb_control%tblite_mixer_weight_factor, &
-         CALL tb_reset_mixer(tb)
+                                       dft_control%qs_control%xtb_control%tblite_mixer_solver)
+               CALL tb_reset_mixer(tb)
+            END IF
+         END IF
       END IF
       nspin = dft_control%nspins
       IF (nspin /= tb%wfn%nspin) CPABORT("CP2K/tblite spin channel mismatch")
@@ -1438,12 +1440,14 @@ CONTAINS
       IF (ASSOCIATED(tb%dipbra)) do_dipole = .TRUE.
       IF (ASSOCIATED(tb%quadbra)) do_quadrupole = .TRUE.
       reuse_native_input = .FALSE.
-      IF (use_native_mixer .AND. scf_env%iter_count == 1) THEN
+      IF (use_native_mixer) THEN
-         reuse_native_input = ANY(ABS(tb%wfn%qsh) > 1.0E-14_dp)
+         IF (scf_env%iter_count == 1) THEN
-         IF (do_dipole) reuse_native_input = reuse_native_input .OR. &
+            reuse_native_input = ANY(ABS(tb%wfn%qsh) > 1.0E-14_dp)
-                                             ANY(ABS(tb%wfn%dpat) > 1.0E-14_dp)
+            IF (do_dipole) reuse_native_input = reuse_native_input .OR. &
-         IF (do_quadrupole) reuse_native_input = reuse_native_input .OR. &
+                                                ANY(ABS(tb%wfn%dpat) > 1.0E-14_dp)
-                                                 ANY(ABS(tb%wfn%qpat) > 1.0E-14_dp)
+            IF (do_quadrupole) reuse_native_input = reuse_native_input .OR. &
+                                                    ANY(ABS(tb%wfn%qpat) > 1.0E-14_dp)
+         END IF
       END IF
       n_atom = SIZE(particle_set)
       nkind = SIZE(atomic_kind_set)
@@ -1609,7 +1613,11 @@ CONTAINS
 
       IF (use_native_mixer) THEN
          IF (.NOT. ALLOCATED(tb%mixer)) CPABORT("tblite mixer not initialized")
-         IF (use_rho .AND. (.NOT. calculate_forces) .AND. scf_env%iter_count > 1) THEN
+         advance_native_mixer = .FALSE.
+         IF (use_rho .AND. (.NOT. calculate_forces)) THEN
+            advance_native_mixer = scf_env%iter_count > 1
+         END IF
+         IF (advance_native_mixer) THEN
             CALL tb%mixer%next(error)
             IF (ALLOCATED(error)) CPABORT("tblite native mixer failed")
             CALL tb%mixer%get(tb%wfn%qsh)
@@ -1840,7 +1848,6 @@ CONTAINS
          CALL tb%pot%reset
          tb%e_es = 0.0_dp
          tb%e_scd = 0.0_dp
-         moment_alpha = scf_env%p_mix_alpha
          IF (nspin > 1) THEN
             DO iatom = 1, n_atom
                ii = tb%calc%bas%ish_at(iatom)

tests/QS/regtest-ec/TEST_FILES.toml

@@ -10,7 +10,7 @@
 # ENERGY : LS + KG embed + Harris (Diag) MAO basis
 "2H2O_ecmao.inp"                        = [{matcher="M011", tol=1e-10, ref=-34.08394572951}]
 # ENERGY : LS + KG embed + Harris (Diag) MAO basis options
-"2H2O_ecmao2.inp"                       = [{matcher="M011", tol=1e-08, ref=-34.45746110722}]
+"2H2O_ecmao2.inp"                       = [{matcher="M011", tol=2e-08, ref=-34.45746110722}]
 # ENERGY : LS + KG embed + Harris (Diag) dipole 
 "HF_ec_dipole.inp"                      = [{matcher="M011", tol=1e-08, ref=-24.8917060368}]
 # ENERGY : LS + KG embed + Harris (Diag) dipole 

tests/TEST_DIRS

@@ -4,13 +4,13 @@
 # in case a new directory is added just add it at the top of the list..
 # the order will be regularly checked and modified...
 QS/regtest-floquet
-QS/regtest-dft-d4-auto-ref                                  libdftd4
+QS/regtest-dft-d4-auto-ref                                  libdftd4 libint !ifx
-QS/regtest-dft-d2-auto-ref                                  libint
+QS/regtest-dft-d2-auto-ref                                  libint !ifx
-QS/regtest-dft-d3-auto-ref                                  libint
+QS/regtest-dft-d3-auto-ref                                  libint !ifx
-QS/regtest-dft-d3-bj-auto-ref                               libint
+QS/regtest-dft-d3-bj-auto-ref                               libint !ifx
-QS/regtest-dft-d3-lib-ref                                    libint s_dftd3
+QS/regtest-dft-d3-lib-ref                                   libint s_dftd3 !ifx
-QS/regtest-dft-d3bj-lib-ref                                  libint s_dftd3
+QS/regtest-dft-d3bj-lib-ref                                 libint s_dftd3 !ifx
-QS/regtest-libgint                                          libGint libint offload_cuda
+QS/regtest-libgint                                          libGint libint offload_cuda !ifx
 QS/regtest-pcc
 QS/regtest-new-pulay-mixing
 QS/regtest-gcscf
@@ -184,7 +184,7 @@ Fist/regtest-3
 MC/regtest
 QS/regtest-gw                                               libint !ifx
 QS/regtest-kp-1                                             libint !ifx
-QS/regtest-kp-1-spg                                          libint spglib !ifx
+QS/regtest-kp-1-spg                                         libint spglib !ifx
 QS/regtest-kp-1-spglib                                      libint spglib !ifx
 QS/regtest-nmr-1
 QS/regtest-nmr-4
@@ -316,8 +316,8 @@ QS/regtest-cdft-4-3
 QS/regtest-gpw-6-4
 QS/regtest-tddfpt-soc                                       libint !ifx
 QS/regtest-dft-vdw-corr-1
-QS/regtest-dft-d3-s-ref                                        s_dftd3
+QS/regtest-dft-d3-s-ref                                     s_dftd3
-QS/regtest-dft-d3bj-s-ref                                      s_dftd3
+QS/regtest-dft-d3bj-s-ref                                   s_dftd3
 QS/regtest-cdft-4-2
 QS/regtest-hybrid-2                                         libint !ifx
 QS/regtest-admm-qps                                         libint !ifx
@@ -455,6 +455,6 @@ QS/regtest-trexio                                           trexio
 QS/regtest-trexio-2                                         trexio
 QS/regtest-rtbse-gxac                                       libint greenx !ifx
 QS/regtest-cneo
-QS/regtest-tddfpt-bse                                       libint libxc
+QS/regtest-tddfpt-bse                                       libint libxc !ifx
 QS/regtest-tdwf
-QS/regtest-hybrid-ace-gs                                    libint
+QS/regtest-hybrid-ace-gs                                    libint !ifx

tools/docker/Dockerfile.test_intel-ifort-psmp

@@ -27,6 +27,7 @@ RUN ./install_cp2k_toolchain.sh \
     --with-libsmeagol \
     --with-libtorch=no \
     --with-deepmd=no \
+    --with-gauxc=no \
     --dry-run
 
 # Dry-run leaves behind config files for the followup install scripts.

tools/docker/Dockerfile.test_intel-ifort-ssmp

@@ -27,6 +27,7 @@ RUN ./install_cp2k_toolchain.sh \
     --with-libsmeagol \
     --with-libtorch=no \
     --with-deepmd=no \
+    --with-gauxc=no \
     --dry-run
 
 # Dry-run leaves behind config files for the followup install scripts.

tools/docker/Dockerfile.test_intel-ifx-psmp

@@ -27,6 +27,7 @@ RUN ./install_cp2k_toolchain.sh \
     --with-libsmeagol \
     --with-libtorch=no \
     --with-deepmd=no \
+    --with-gauxc=no \
     --dry-run
 
 # Dry-run leaves behind config files for the followup install scripts.

tools/docker/Dockerfile.test_intel-ifx-ssmp

@@ -27,6 +27,7 @@ RUN ./install_cp2k_toolchain.sh \
     --with-libsmeagol \
     --with-libtorch=no \
     --with-deepmd=no \
+    --with-gauxc=no \
     --dry-run
 
 # Dry-run leaves behind config files for the followup install scripts.

tools/docker/generate_dockerfiles.py

@@ -551,6 +551,7 @@ FROM {base_image}
         with_libsmeagol="",
         with_libtorch="no",
         with_deepmd="no",
+        with_gauxc="no",
     )
 
 

tools/docker/scripts/cmake_cp2k.sh

@@ -90,8 +90,14 @@ elif [[ "${PROFILE}" == "toolchain_intel" ]] && [[ "${VERSION}" == "psmp" ]]; th
   cmake \
     -GNinja \
     -DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
-    -DCP2K_USE_EVERYTHING=OFF \
+    -DCP2K_USE_EVERYTHING=ON \
-    -DCP2K_USE_MPI=ON \
+    -DCP2K_USE_LIBTORCH=OFF \
+    -DCP2K_USE_OPENPMD=OFF \
+    -DCP2K_USE_DEEPMD=OFF \
+    -DCP2K_USE_GAUXC=OFF \
+    -DCP2K_USE_MIMIC=OFF \
+    -DCP2K_USE_PEXSI=OFF \
+    -DCP2K_USE_DLAF=OFF \
     -Werror=dev \
     .. |& tee ./cmake.log
   CMAKE_EXIT_CODE=$?
@@ -100,8 +106,14 @@ elif [[ "${PROFILE}" == "toolchain_intel" ]] && [[ "${VERSION}" == "ssmp" ]]; th
   cmake \
     -GNinja \
     -DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
-    -DCP2K_USE_EVERYTHING=OFF \
+    -DCP2K_USE_EVERYTHING=ON \
     -DCP2K_USE_MPI=OFF \
+    -DCP2K_USE_LIBTORCH=OFF \
+    -DCP2K_USE_DEEPMD=OFF \
+    -DCP2K_USE_GAUXC=OFF \
+    -DCP2K_USE_MIMIC=OFF \
+    -DCP2K_USE_PEXSI=OFF \
+    -DCP2K_USE_DLAF=OFF \
     -Werror=dev \
     .. |& tee ./cmake.log
   CMAKE_EXIT_CODE=$?

tools/toolchain/scripts/stage8/install_sirius.sh

@@ -34,14 +34,16 @@ case "$with_sirius" in
 
     if [ "$ARCH" = "x86_64" ]; then
       if [ "${with_intel}" != "__DONTUSE__" ]; then
+        # Avoid Intel's "-backtrace"
+        unset CXXFLAGS
         SIRIUS_OPT="-DNDEBUG -O2 -g ${MATH_CFLAGS}"
         SIRIUS_DBG="-O1 -g ${MATH_CFLAGS}"
         # SIRIUS_DBG and SIRIUS_OPT are not really considered by CMake and rather the CMAKE_BUILD_TYPE matters.
         # The CMAKE_BUILD_TYPEs "Release" and "RelWithDebInfo" employ -O3/-O2, but already -O2 makes the SIRIUS
         # build quite memory and time intensive. The CMAKE_BUILD_TYPE "Debug" allows for fast compilation, but it
         # generates very slow code.
-        # EXTRA_CMAKE_FLAGS="-DCMAKE_BUILD_TYPE=Debug -DCMAKE_CXX_FLAGS= ${SIRIUS_DBG}"
+        # EXTRA_CMAKE_FLAGS="-DCMAKE_BUILD_TYPE=Debug ${EXTRA_CMAKE_FLAGS}"
-        EXTRA_CMAKE_FLAGS="-DCMAKE_BUILD_TYPE=RelWithDebInfo -DCMAKE_CXX_FLAGS= ${SIRIUS_OPT}"
+        EXTRA_CMAKE_FLAGS="-DCMAKE_BUILD_TYPE=RelWithDebInfo ${EXTRA_CMAKE_FLAGS}"
       else
         SIRIUS_OPT="-O3 -DNDEBUG -mtune=native -ftree-loop-vectorize ${MATH_CFLAGS}"
         SIRIUS_DBG="-O2 -g -mtune=native -ftree-loop-vectorize ${MATH_CFLAGS}"