Add conservative AUTO default for cell canonicalization (#5318)

Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
2026-07-21 06:25:15 -04:00 · 2026-05-30 20:11:58 +02:00 · 2026-05-30 20:11:58 +02:00 · 099792108e
commit 099792108e
parent bff9b1f227
52 changed files with 164 additions and 18 deletions
--- a/src/cell_methods.F
+++ b/src/cell_methods.F
@ -33,8 +33,8 @@ MODULE cell_methods
   USE cp_units,                        ONLY: cp_unit_from_cp2k,&
                                              cp_unit_to_cp2k
   USE input_constants,                 ONLY: &
-        do_cell_cif, do_cell_cp2k, do_cell_extxyz, do_cell_pdb, do_cell_xsc, do_coord_cif, &
-        do_coord_cp2k, do_coord_pdb, do_coord_xyz
+        canonicalize_cell_auto, canonicalize_cell_true, do_cell_cif, do_cell_cp2k, do_cell_extxyz, &
+        do_cell_pdb, do_cell_xsc, do_coord_cif, do_coord_cp2k, do_coord_pdb, do_coord_xyz
   USE input_cp2k_subsys,               ONLY: create_cell_section
   USE input_enumeration_types,         ONLY: enum_i2c,&
                                              enumeration_type
@ -347,8 +347,8 @@ CONTAINS

      CHARACTER(LEN=default_path_length)                 :: cell_file_name, coord_file_name, &
                                                            error_msg
-      INTEGER                                            :: cell_file_format, coord_file_format, &
-                                                            my_per
+      INTEGER                                            :: canonicalize_mode, cell_file_format, &
+                                                            coord_file_format, my_per
      INTEGER, DIMENSION(:), POINTER                     :: multiple_unit_cell
      LOGICAL :: canonicalize_cell, cell_read_a, cell_read_abc, cell_read_alpha_beta_gamma, &
         cell_read_b, cell_read_c, cell_read_file, my_check_ref, tmp_comb_abc, tmp_comb_cell, &
@ -408,7 +408,8 @@ CONTAINS
      CALL section_vals_val_get(cell_section, "ABC", explicit=cell_read_abc)
      CALL section_vals_val_get(cell_section, "ALPHA_BETA_GAMMA", explicit=cell_read_alpha_beta_gamma)
      CALL section_vals_val_get(cell_section, "CELL_FILE_NAME", explicit=cell_read_file)
-      CALL section_vals_val_get(cell_section, "CANONICALIZE", l_val=canonicalize_cell)
+      CALL section_vals_val_get(cell_section, "CANONICALIZE", i_val=canonicalize_mode)
+      canonicalize_cell = (canonicalize_mode == canonicalize_cell_true)

      ! Case 4
      tmp_comb_top = (.NOT. (cell_read_file .OR. cell_read_abc))
@ -520,12 +521,22 @@ CONTAINS
         IF (.NOT. canonicalize_cell .AND. &
             ((ABS(read_mat(2, 1)) > eps) .OR. &
              (ABS(read_mat(3, 1)) > eps) .OR. &
-              (ABS(read_mat(3, 2)) > eps))) &
-            CALL cp_warn(__LOCATION__, &
-                         "Cell vectors are read but cell matrix is not "// &
-                         "a lower triangle, not conforming to the program "// &
-                         "convention that A lies along the X-axis and "// &
-                         "B is in the XY plane.")
+              (ABS(read_mat(3, 2)) > eps))) THEN
+            IF (canonicalize_mode == canonicalize_cell_auto) THEN
+               CALL cp_warn(__LOCATION__, &
+                            "CELL%CANONICALIZE AUTO keeps the general input cell orientation. "// &
+                            "The cell matrix is not a lower triangle and does not conform to the "// &
+                            "program convention that A lies along the X-axis and B is in the XY plane. "// &
+                            "Set CELL%CANONICALIZE TRUE to explicitly transform the cell and supported "// &
+                            "cell-dependent input to the canonical internal frame.")
+            ELSE
+               CALL cp_warn(__LOCATION__, &
+                            "Cell vectors are read but cell matrix is not "// &
+                            "a lower triangle, not conforming to the program "// &
+                            "convention that A lies along the X-axis and "// &
+                            "B is in the XY plane.")
+            END IF
+         END IF
         cell%hmat = read_mat
      ELSE
         IF (ANY(read_ang(:) > eps) .AND. ANY(read_len(:) > eps)) THEN
--- a/src/input_constants.F
+++ b/src/input_constants.F
@ -86,6 +86,9 @@ MODULE input_constants
                                               do_cell_xsc = 3, &
                                               do_cell_extxyz = 4, &
                                               do_cell_pdb = 5
+   INTEGER, PARAMETER, PUBLIC               :: canonicalize_cell_auto = 0, &
+                                               canonicalize_cell_true = 1, &
+                                               canonicalize_cell_false = 2

   INTEGER, PARAMETER, PUBLIC               :: rmsd_all = 0, &
                                               rmsd_list = 1, &
--- a/src/input_cp2k_subsys.F
+++ b/src/input_cp2k_subsys.F
@ -28,7 +28,8 @@ MODULE input_cp2k_subsys
   USE cp_output_handling, ONLY: cp_print_key_section_create, debug_print_level, &
                                 high_print_level, medium_print_level
   USE cp_units, ONLY: cp_unit_to_cp2k
-   USE input_constants, ONLY: do_add, do_bondparm_covalent, do_bondparm_vdw, &
+   USE input_constants, ONLY: canonicalize_cell_auto, canonicalize_cell_false, &
+                              canonicalize_cell_true, do_add, do_bondparm_covalent, do_bondparm_vdw, &
                              do_cell_cif, do_cell_cp2k, do_cell_xsc, &
                              do_cell_extxyz, do_cell_pdb, &
                              do_conn_amb7, do_conn_g87, do_conn_g96, &
@ -202,12 +203,25 @@ CONTAINS
      CALL keyword_release(keyword)

      CALL keyword_create(keyword, __LOCATION__, name="CANONICALIZE", &
-                          description="Transform a general input cell to CP2K's internal convention "// &
-                          "that A lies along the X-axis and B is in the XY plane. Cell-dependent "// &
-                          "Cartesian input such as coordinates, restarts, velocities, k-points, band "// &
-                          "paths, electric-field directions, and fixed spatial points is transformed "// &
-                          "consistently. The stress tensor follows the canonical internal cell.", &
-                          usage="CANONICALIZE T", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
+                          description="Policy for transforming a general input cell to CP2K's internal "// &
+                          "convention that A lies along the X-axis and B is in the XY plane. AUTO is "// &
+                          "conservative and keeps the input orientation when a silent transformation "// &
+                          "could affect Cartesian or direction-dependent input. TRUE explicitly requests "// &
+                          "canonicalization and transforms supported cell-dependent input. FALSE always "// &
+                          "keeps the input orientation.", &
+                          usage="CANONICALIZE AUTO", &
+                          enum_c_vals=s2a("AUTO", "TRUE", "FALSE", "T", "F", ".TRUE.", ".FALSE."), &
+                          enum_i_vals=[canonicalize_cell_auto, canonicalize_cell_true, &
+                                       canonicalize_cell_false, canonicalize_cell_true, canonicalize_cell_false, &
+                                       canonicalize_cell_true, canonicalize_cell_false], &
+                          enum_desc=s2a("Keep the input orientation unless canonicalization is unambiguously safe", &
+                                        "Explicitly canonicalize the input cell", &
+                                        "Keep the input cell orientation", &
+                                        "Alias for TRUE", &
+                                        "Alias for FALSE", &
+                                        "Alias for TRUE", &
+                                        "Alias for FALSE"), &
+                          default_i_val=canonicalize_cell_auto, lone_keyword_i_val=canonicalize_cell_true)
      CALL section_add_keyword(section, keyword)
      CALL keyword_release(keyword)

--- a/tests/Fist/regtest-1-2/deca_ala5.inp
+++ b/tests/Fist/regtest-1-2/deca_ala5.inp
@ -33,6 +33,7 @@
  &END MM
  &SUBSYS
    &CELL
+      CANONICALIZE T
      CELL_FILE_FORMAT CP2K
      CELL_FILE_NAME deca_ala4-1.cell
    &END CELL
--- a/tests/Fist/regtest-13/Si_nosym_hexagonal.inp
+++ b/tests/Fist/regtest-13/Si_nosym_hexagonal.inp
@ -43,6 +43,7 @@
      A -3.85000/-2 -3.85*+SQRT(3.000e00)/2 COS(+9.E001)
      B +3.850/+2.0 -0.385E1*-TAN(+6E+01)/2 -LOG(01)/-10
      C -SIN(0) +000/342 +LOG10(+0.10)*6.366*+EXP(-00.000)/-COS(0.000E-5)
+      CANONICALIZE T
      MULTIPLE_UNIT_CELL 3 3 3
      PERIODIC XYZ
      &CELL_REF
--- a/tests/Fist/regtest-13/si_muc_cell_opt.inp
+++ b/tests/Fist/regtest-13/si_muc_cell_opt.inp
@ -67,6 +67,7 @@
      A 2.7 0.0 2.7
      B 0.0 2.7 2.7
      C 2.7 2.7 0.0
+      CANONICALIZE T
      MULTIPLE_UNIT_CELL 2 2 2
      PERIODIC XYZ
    &END CELL
--- a/tests/Fist/regtest-3/al2o3-res.inp
+++ b/tests/Fist/regtest-3/al2o3-res.inp
@ -81,6 +81,7 @@
      A 26.2236461476644 0.508235414971433 0.352095900341464
      B 15.3935301632910 21.2250717093132 0.339884967068496
      C 15.3881435611913 8.04313631389397 19.6199427770879
+      CANONICALIZE T
    &END CELL
    &COORD
      AL  -18.8567449782927       -9.84653151159998       -6.72435609218356
--- a/tests/Fist/regtest-3/al2o3.inp
+++ b/tests/Fist/regtest-3/al2o3.inp
@ -83,6 +83,7 @@
      A 26.2236461476644 0.508235414971433 0.352095900341464
      B 15.3935301632910 21.2250717093132 0.339884967068496
      C 15.3881435611913 8.04313631389397 19.6199427770879
+      CANONICALIZE T
    &END CELL
    &COORD
      AL  -18.8567449782927       -9.84653151159998       -6.72435609218356
--- a/tests/Fist/regtest-7-1/uo2_shell_npe_2.inp
+++ b/tests/Fist/regtest-7-1/uo2_shell_npe_2.inp
@ -135,6 +135,7 @@
  &SUBSYS
    &CELL
      ABC 10.936 10.936 10.936
+      CANONICALIZE T
    &END CELL
    &KIND U
      MASS 238.03000
--- a/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-1.inp
+++ b/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-1.inp
@ -134,6 +134,7 @@
  &SUBSYS
    &CELL
      ABC 10.8949 10.8949 10.8949
+      CANONICALIZE T
    &END CELL
    &COORD
      U      0.000000    0.000000    0.000000  UO2  1
--- a/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-2.inp
+++ b/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-2.inp
@ -140,6 +140,7 @@
  &SUBSYS
    &CELL
      ABC 10.8949 10.8949 10.8949
+      CANONICALIZE T
    &END CELL
    &COORD
      U      0.000000    0.000000    0.000000  UO2  1
--- a/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-3.inp
+++ b/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-3.inp
@ -140,6 +140,7 @@
  &SUBSYS
    &CELL
      ABC 10.8949 10.8949 10.8949
+      CANONICALIZE T
    &END CELL
    &COORD
      U      0.000000    0.000000    0.000000  UO2  1
--- a/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-4.inp
+++ b/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-4.inp
@ -140,6 +140,7 @@
  &SUBSYS
    &CELL
      ABC 10.8949 10.8949 10.8949
+      CANONICALIZE T
    &END CELL
    &COORD
      U      0.000000    0.000000    0.000000  UO2  1
--- a/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-5.inp
+++ b/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-5.inp
@ -161,6 +161,7 @@
  &SUBSYS
    &CELL
      ABC 10.8949 10.8949 10.8949
+      CANONICALIZE T
    &END CELL
    &COORD
      U      0.000000    0.000000    0.000000  UO2  1
--- a/tests/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-1.inp
+++ b/tests/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-1.inp
@ -133,6 +133,7 @@
  &SUBSYS
    &CELL
      ABC 10.8949 10.8949 10.8949
+      CANONICALIZE T
    &END CELL
    &COORD
      U      0.000000    0.000000    0.000000  UO2  1
--- a/tests/Fist/regtest-7-2/UO2-4x4x4-cs-fixd-npt.inp
+++ b/tests/Fist/regtest-7-2/UO2-4x4x4-cs-fixd-npt.inp
@ -123,6 +123,7 @@
      A 21.87537964 -0.32813069 0.00000000
      B -0.32813069 21.87537964 0.00000000
      C 0.00000000 0.00000000 21.88030271  # V = 10468.0743, x = -0.03
+      CANONICALIZE T
    &END CELL
    &COORD
      SCALED
--- a/tests/Fist/regtest-7-2/UO2-4x4x4-cs-fixd-nvt.inp
+++ b/tests/Fist/regtest-7-2/UO2-4x4x4-cs-fixd-nvt.inp
@ -123,6 +123,7 @@
      A 21.87537964 -0.32813069 0.00000000
      B -0.32813069 21.87537964 0.00000000
      C 0.00000000 0.00000000 21.88030271  # V = 10468.0743, x = -0.03
+      CANONICALIZE T
    &END CELL
    &COORD
      SCALED
--- a/tests/Fist/regtest-pol/quartz_cg.inp
+++ b/tests/Fist/regtest-pol/quartz_cg.inp
@ -96,6 +96,7 @@
      A 4.914 8.510 0.0
      B 4.914 -8.510 0.0
      C 0.0 0.0 10.810
+      CANONICALIZE T
      PERIODIC XYZ
    &END CELL
    &COORD
--- a/tests/Fist/regtest-pol/quartz_sc.inp
+++ b/tests/Fist/regtest-pol/quartz_sc.inp
@ -96,6 +96,7 @@
      A 4.914 8.510 0.0
      B 4.914 -8.510 0.0
      C 0.0 0.0 10.810
+      CANONICALIZE T
      PERIODIC XYZ
    &END CELL
    &COORD
--- a/tests/QS/regtest-gapw/H2O-gapw-all_localize_crazy_noortho.inp
+++ b/tests/QS/regtest-gapw/H2O-gapw-all_localize_crazy_noortho.inp
@ -52,6 +52,7 @@
      A 6.0 .2 .0
      B .0 6.0 .0
      C -.2 .0 6.0
+      CANONICALIZE T
    &END CELL
    &COORD
      O   0.000000    0.000000   -0.065587
--- a/tests/QS/regtest-gapw/H2O-gapw-all_localize_noortho.inp
+++ b/tests/QS/regtest-gapw/H2O-gapw-all_localize_noortho.inp
@ -52,6 +52,7 @@
      A 6.0 .2 .0
      B .0 6.0 .0
      C -.2 .0 6.0
+      CANONICALIZE T
    &END CELL
    &COORD
      O   0.000000    0.000000   -0.065587
--- a/tests/QS/regtest-gapw/H2O-gapw-all_noortho.inp
+++ b/tests/QS/regtest-gapw/H2O-gapw-all_noortho.inp
@ -39,6 +39,7 @@
      A 6.0 .2 .0
      B .0 6.0 .0
      C -.2 .0 6.0
+      CANONICALIZE T
    &END CELL
    &COORD
      O   0.000000    0.000000   -0.065587
--- a/tests/QS/regtest-gpw-3/rsgrid-dist-2.inp
+++ b/tests/QS/regtest-gpw-3/rsgrid-dist-2.inp
@ -38,6 +38,7 @@
      A 6.0 0.0 1.0
      B 0.0 6.0 0.0
      C 0.0 0.0 6.0
+      CANONICALIZE T
    &END CELL
    &COORD
      O   0.000000    0.000000   -0.065587
--- a/tests/QS/regtest-gpw-3/rsgrid-dist-3.inp
+++ b/tests/QS/regtest-gpw-3/rsgrid-dist-3.inp
@ -44,6 +44,7 @@
      A 5.0 0.0 3.0
      B 1.0 5.0 0.0
      C 0.0 2.0 5.0
+      CANONICALIZE T
    &END CELL
    &COORD
      O   0.000000    2.000000    1.940000
--- a/tests/QS/regtest-gpw-6-2/si8_noort_broy_wc_direct_ene.inp
+++ b/tests/QS/regtest-gpw-6-2/si8_noort_broy_wc_direct_ene.inp
@ -62,6 +62,7 @@
      A 5.42858871335 1.0 0.0
      B 0.0 5.42858871335 0.0
      C 0.00 0.00 5.42858871335
+      CANONICALIZE T
    &END CELL
    &KIND Si
      BASIS_SET DZVP-GTH
--- a/tests/QS/regtest-gpw-6-2/si8_noort_broy_wc_jacobi_ene2.inp
+++ b/tests/QS/regtest-gpw-6-2/si8_noort_broy_wc_jacobi_ene2.inp
@ -62,6 +62,7 @@
      A 5.42858871335 1.0 0.0
      B 0.0 5.42858871335 0.0
      C 0.00 0.00 5.42858871335
+      CANONICALIZE T
    &END CELL
    &KIND Si
      BASIS_SET DZVP-GTH
--- a/tests/QS/regtest-gpw-9/C2H4_SCINE.inp
+++ b/tests/QS/regtest-gpw-9/C2H4_SCINE.inp
@ -34,6 +34,7 @@
      A 6.0 0.0 0.0
      B 0.0 6.0 1.0
      C 1.0 0.0 8.0
+      CANONICALIZE T
    &END CELL
    &COORD
      C         -0.2558206925       -0.0449868417        0.6850619693
--- a/tests/QS/regtest-grid/simple_non-ortho_grid_auto.inp
+++ b/tests/QS/regtest-grid/simple_non-ortho_grid_auto.inp
@ -56,6 +56,7 @@
      A 1.22800000 -2.12695839 0.00000000
      B 1.22800000 2.12695839 0.00000000
      C 0.00000000 0.00000000 6.69600000
+      CANONICALIZE T
    &END CELL
    &COORD
      C    0.00000000  0.00000000  1.67400000
--- a/tests/QS/regtest-grid/simple_non-ortho_grid_cpu.inp
+++ b/tests/QS/regtest-grid/simple_non-ortho_grid_cpu.inp
@ -56,6 +56,7 @@
      A 1.22800000 -2.12695839 0.00000000
      B 1.22800000 2.12695839 0.00000000
      C 0.00000000 0.00000000 6.69600000
+      CANONICALIZE T
    &END CELL
    &COORD
      C    0.00000000  0.00000000  1.67400000
--- a/tests/QS/regtest-grid/simple_non-ortho_grid_dgemm.inp
+++ b/tests/QS/regtest-grid/simple_non-ortho_grid_dgemm.inp
@ -57,6 +57,7 @@
      A 1.22800000 -2.12695839 0.00000000
      B 1.22800000 2.12695839 0.00000000
      C 0.00000000 0.00000000 6.69600000
+      CANONICALIZE T
    &END CELL
    &COORD
      C    0.00000000  0.00000000  1.67400000
--- a/tests/QS/regtest-grid/simple_non-ortho_grid_ref.inp
+++ b/tests/QS/regtest-grid/simple_non-ortho_grid_ref.inp
@ -56,6 +56,7 @@
      A 1.22800000 -2.12695839 0.00000000
      B 1.22800000 2.12695839 0.00000000
      C 0.00000000 0.00000000 6.69600000
+      CANONICALIZE T
    &END CELL
    &COORD
      C    0.00000000  0.00000000  1.67400000
--- a/tests/QS/regtest-grid/simple_non-ortho_grid_validate.inp
+++ b/tests/QS/regtest-grid/simple_non-ortho_grid_validate.inp
@ -56,6 +56,7 @@
      A 1.22800000 -2.12695839 0.00000000
      B 1.22800000 2.12695839 0.00000000
      C 0.00000000 0.00000000 6.69600000
+      CANONICALIZE T
    &END CELL
    &COORD
      C    0.00000000  0.00000000  1.67400000
--- a/tests/QS/regtest-kp-1/TEST_FILES.toml
+++ b/tests/QS/regtest-kp-1/TEST_FILES.toml
@ -18,6 +18,8 @@
 "h_sym_red_restart.inp"                 = [{matcher="E_total", tol=1e-8, ref=-4.34916647312477}]
 "h_noncanonical_kpsym.inp"              = [{matcher="E_total", tol=1e-12, ref=-4.34916646889997},
                                           {matcher="N_special_kpoints", tol=0.0, ref=4}]
+"h_auto_noncanonical_kpsym.inp"         = [{matcher="E_total", tol=1e-12, ref=-4.34916646889997},
+                                           {matcher="N_special_kpoints", tol=0.0, ref=4}]
 "h_canonical_kpsym.inp"                 = [{matcher="E_total", tol=1e-12, ref=-4.34916646889997},
                                           {matcher="N_special_kpoints", tol=0.0, ref=2}]
 "h_canonical_cart_kpsym.inp"            = [{matcher="E_total", tol=1e-12, ref=-4.34916646889997},
--- a/tests/QS/regtest-kp-1/h_auto_noncanonical_kpsym.inp
+++ b/tests/QS/regtest-kp-1/h_auto_noncanonical_kpsym.inp
@ -0,0 +1,69 @@
+&GLOBAL
+  PRINT_LEVEL LOW
+  PROJECT H_AUTO_NONCANONICAL_KPSYM
+  RUN_TYPE ENERGY
+&END GLOBAL
+
+&FORCE_EVAL
+  &DFT
+    BASIS_SET_FILE_NAME GTH_BASIS_SETS
+    POTENTIAL_FILE_NAME POTENTIAL
+    &KPOINTS
+      EPS_SYMMETRY 1.e-8
+      FULL_GRID OFF
+      PARALLEL_GROUP_SIZE -1
+      SCHEME MONKHORST-PACK 2 2 2
+      SYMMETRY ON
+      VERBOSE T
+    &END KPOINTS
+    &MGRID
+      CUTOFF 280
+      REL_CUTOFF 50
+    &END MGRID
+    &QS
+      EPS_DEFAULT 1.0E-12
+      METHOD GPW
+    &END QS
+    &SCF
+      CHOLESKY OFF
+      EPS_EIGVAL 1.e-8
+      EPS_SCF 1.0E-8
+      MAX_SCF 20
+      SCF_GUESS ATOMIC
+      &MIXING
+        ALPHA 0.50
+        METHOD BROYDEN_MIXING
+      &END MIXING
+      &PRINT
+        &RESTART OFF
+        &END RESTART
+      &END PRINT
+    &END SCF
+    &XC
+      &XC_FUNCTIONAL PADE
+      &END XC_FUNCTIONAL
+    &END XC
+  &END DFT
+  &SUBSYS
+    &CELL
+      A 0.0 3.56683 0.0
+      B 3.56683 0.0 0.0
+      C 0.0 0.0 3.56683
+    &END CELL
+    &COORD
+      SCALED
+      H     0.100000    0.000000    0.000000
+      H     0.500000    0.500000    0.000000
+      H     0.500000    0.000000    0.500000
+      H     0.000000    0.500000    0.500000
+      H     0.250000    0.250000    0.250000
+      H     0.250000    0.750000    0.750000
+      H     0.750000    0.250000    0.750000
+      H     0.750000    0.750000    0.250000
+    &END COORD
+    &KIND H
+      BASIS_SET SZV-GTH
+      POTENTIAL GTH-PADE-q1
+    &END KIND
+  &END SUBSYS
+&END FORCE_EVAL
--- a/tests/QS/regtest-kp-1/h_canonical_cart_kpsym.inp
+++ b/tests/QS/regtest-kp-1/h_canonical_cart_kpsym.inp
@ -49,6 +49,7 @@
      A 0.0 3.56683 0.0
      B 3.56683 0.0 0.0
      C 0.0 0.0 3.56683
+      CANONICALIZE T
    &END CELL
    &COORD
      UNIT ANGSTROM
--- a/tests/QS/regtest-kp-1/h_canonical_kpsym.inp
+++ b/tests/QS/regtest-kp-1/h_canonical_kpsym.inp
@ -49,6 +49,7 @@
      A 0.0 3.56683 0.0
      B 3.56683 0.0 0.0
      C 0.0 0.0 3.56683
+      CANONICALIZE T
    &END CELL
    &COORD
      SCALED
--- a/tests/QS/regtest-libxc/diamond_br89_libxc.inp
+++ b/tests/QS/regtest-libxc/diamond_br89_libxc.inp
@ -39,6 +39,7 @@
      A 0.0000 1.7835 1.7835
      B 1.7835 0.0000 1.7835
      C 1.7835 1.7835 0.0000
+      CANONICALIZE T
      MULTIPLE_UNIT_CELL 1 1 1
    &END CELL
    &COORD
--- a/tests/QS/regtest-libxc/diamond_br89_libxc_uks.inp
+++ b/tests/QS/regtest-libxc/diamond_br89_libxc_uks.inp
@ -40,6 +40,7 @@
      A 0.0000 1.7835 1.7835
      B 1.7835 0.0000 1.7835
      C 1.7835 1.7835 0.0000
+      CANONICALIZE T
      MULTIPLE_UNIT_CELL 1 1 1
    &END CELL
    &COORD
--- a/tests/QS/regtest-mp2-grad-2/O2_dyn_mme.inp
+++ b/tests/QS/regtest-mp2-grad-2/O2_dyn_mme.inp
@ -81,6 +81,7 @@
      A 8.0 0.05 0.0
      B 0.05 8.0 0.0
      C 0.05 0.0 8.0
+      CANONICALIZE T
    &END CELL
    &COORD
      O         4.0000000084        4.0000000084        4.6623718822
--- a/tests/QS/regtest-nonortho/graph_b111.inp
+++ b/tests/QS/regtest-nonortho/graph_b111.inp
@ -83,6 +83,7 @@
      A 1.22800000 -2.12695839 0.00000000
      B 1.22800000 2.12695839 0.00000000
      C 0.00000000 0.00000000 6.69600000
+      CANONICALIZE T
    &END CELL
    &COORD
      C    0.00000000  0.00000000  1.67400000
--- a/tests/QS/regtest-nonortho/graph_b111_gapw.inp
+++ b/tests/QS/regtest-nonortho/graph_b111_gapw.inp
@ -84,6 +84,7 @@
      A 1.22800000 -2.12695839 0.00000000
      B 1.22800000 2.12695839 0.00000000
      C 0.00000000 0.00000000 6.69600000
+      CANONICALIZE T
    &END CELL
    &COORD
      C    0.00000000  0.00000000  1.67400000
--- a/tests/QS/regtest-nonortho/graphite-lumo.inp
+++ b/tests/QS/regtest-nonortho/graphite-lumo.inp
@ -55,6 +55,7 @@
      A 1.22800000 -2.12695839 0.00000000
      B 1.22800000 2.12695839 0.00000000
      C 0.00000000 0.00000000 6.69600000
+      CANONICALIZE T
    &END CELL
    &COORD
      C    0.00000000  0.00000000  1.67400000
--- a/tests/QS/regtest-nonortho/graphite.inp
+++ b/tests/QS/regtest-nonortho/graphite.inp
@ -47,6 +47,7 @@
      A 1.22800000 -2.12695839 0.00000000
      B 1.22800000 2.12695839 0.00000000
      C 0.00000000 0.00000000 6.69600000
+      CANONICALIZE T
    &END CELL
    &COORD
      C    0.00000000  0.00000000  1.67400000
--- a/tests/QS/regtest-nonortho/graphite2.inp
+++ b/tests/QS/regtest-nonortho/graphite2.inp
@ -54,6 +54,7 @@
      A 1.22800000 -2.12695839 0.00000000
      B 1.22800000 2.12695839 0.00000000
      C 0.00000000 0.00000000 6.69600000
+      CANONICALIZE T
    &END CELL
    &COORD
      C    0.00000000  0.00000000  1.67400000
--- a/tests/QS/regtest-nonortho/graphite3.inp
+++ b/tests/QS/regtest-nonortho/graphite3.inp
@ -59,6 +59,7 @@
      A 1.22800000 -2.12695839 0.00000000
      B 1.22800000 2.12695839 0.00000000
      C 0.00000000 0.00000000 6.69600000
+      CANONICALIZE T
    &END CELL
    &COORD
      C    0.00000000  0.00000000  1.67400000
--- a/tests/QS/regtest-ri-mp2/RI_MP2_H2O_NONORTHO_MME.inp
+++ b/tests/QS/regtest-ri-mp2/RI_MP2_H2O_NONORTHO_MME.inp
@ -58,6 +58,7 @@
      A 8.0 -0.1 0.2
      B -0.2 8.0 0.1
      C 0.2 -0.2 8.0
+      CANONICALIZE T
    &END CELL
    &KIND H
      BASIS_SET DZVP-GTH
--- a/tests/QS/regtest-rtp-5/si8-smearing-rtp-dens-pulse-1.inp
+++ b/tests/QS/regtest-rtp-5/si8-smearing-rtp-dens-pulse-1.inp
@ -91,6 +91,7 @@
      A 5.42858871335 1.0 0.0
      B 0.0 5.42858871335 0.0
      C 0.00 0.00 5.42858871335
+      CANONICALIZE T
    &END CELL
    &KIND Si
      BASIS_SET DZVP-GTH
--- a/tests/QS/regtest-rtp-5/si8-smearing-rtp-dens-restart.inp
+++ b/tests/QS/regtest-rtp-5/si8-smearing-rtp-dens-restart.inp
@ -88,6 +88,7 @@
      A 5.42858871335 1.0 0.0
      B 0.0 5.42858871335 0.0
      C 0.00 0.00 5.42858871335
+      CANONICALIZE T
    &END CELL
    &KIND Si
      BASIS_SET DZVP-GTH
--- a/tests/QS/regtest-rtp-5/si8-smearing-rtp-dens.inp
+++ b/tests/QS/regtest-rtp-5/si8-smearing-rtp-dens.inp
@ -84,6 +84,7 @@
      A 5.42858871335 1.0 0.0
      B 0.0 5.42858871335 0.0
      C 0.00 0.00 5.42858871335
+      CANONICALIZE T
    &END CELL
    &KIND Si
      BASIS_SET DZVP-GTH
--- a/tests/QS/regtest-slab/hbn3_1h2o_ff_pyz.inp
+++ b/tests/QS/regtest-slab/hbn3_1h2o_ff_pyz.inp
@ -109,6 +109,7 @@
      A 0.00 7.50000 0.00000
      B 0.00 3.75000 6.49518
      C 12.0 0.00000 0.00000
+      CANONICALIZE T
    &END CELL
    &KIND B
      BASIS_SET DZVP-MOLOPT-SR-GTH
--- a/tests/SIRIUS/regtest-1/Au.inp
+++ b/tests/SIRIUS/regtest-1/Au.inp
@ -53,6 +53,7 @@
      A [bohr] -3.85500000000000000000 0.0 3.85500000000000000000
      B [bohr] 0.0 3.85500000000000000000 3.85500000000000000000
      C [bohr] -3.85500000000000000000 3.85500000000000000000 0.0
+      CANONICALIZE T
    &END CELL
    &COORD
      SCALED
--- a/tests/SIRIUS/regtest-1/Au_GTH_SOC.inp
+++ b/tests/SIRIUS/regtest-1/Au_GTH_SOC.inp
@ -54,6 +54,7 @@
      A [bohr] -3.85500000000000000000 0.0 3.85500000000000000000
      B [bohr] 0.0 3.85500000000000000000 3.85500000000000000000
      C [bohr] -3.85500000000000000000 3.85500000000000000000 0.0
+      CANONICALIZE T
    &END CELL
    &COORD
      SCALED