Print section properties for TB

src/xtb_matrices.F

@@ -22,6 +22,7 @@ MODULE xtb_matrices
    USE basis_set_types,                 ONLY: gto_basis_set_p_type,&
                                               gto_basis_set_type
    USE block_p_types,                   ONLY: block_p_type
+   USE cp_blacs_env,                    ONLY: cp_blacs_env_type
    USE cp_control_types,                ONLY: dft_control_type,&
                                               xtb_control_type
    USE cp_dbcsr_cp2k_link,              ONLY: cp_dbcsr_alloc_block_from_nbl
@@ -50,6 +51,7 @@ MODULE xtb_matrices
    USE orbital_pointers,                ONLY: ncoset
    USE particle_types,                  ONLY: particle_type
    USE qs_charge_mixing,                ONLY: charge_mixing
+   USE qs_condnum,                      ONLY: overlap_condnum
    USE qs_dispersion_pairpot,           ONLY: d3_cnumber,&
                                               d3_cnumber_bcast,&
                                               dcnum_type
@@ -129,8 +131,8 @@ SUBROUTINE build_xtb_matrices(qs_env, para_env, calculate_forces)
       INTEGER, DIMENSION(:, :), POINTER                  :: first_sgfa, first_sgfb
       INTEGER, DIMENSION(:, :, :), POINTER               :: cell_to_index
       LOGICAL                                            :: defined, diagblock, floating_a, found, &
-                                                            ghost_a, omit_headers, use_virial, &
-                                                            xb_inter
+                                                            ghost_a, norml1, norml2, omit_headers, &
+                                                            use_arnoldi, use_virial, xb_inter
       LOGICAL, ALLOCATABLE, DIMENSION(:)                 :: floating, ghost
       REAL(KIND=dp) :: alphaa, alphab, derepij, dfp, dhij, dr, drk, drx, ena, enb, erep, erepij, &
          etaa, etab, exb, f0, f1, fen, fhua, fhub, fhud, foab, hij, k2sh, kab, kcnd, kcnp, kcns, &
@@ -151,6 +153,7 @@ SUBROUTINE build_xtb_matrices(qs_env, para_env, calculate_forces)
       TYPE(atomic_kind_type), DIMENSION(:), POINTER      :: atomic_kind_set
       TYPE(atprop_type), POINTER                         :: atprop
       TYPE(block_p_type), DIMENSION(2:4)                 :: dsblocks
+      TYPE(cp_blacs_env_type), POINTER                   :: blacs_env
       TYPE(cp_logger_type), POINTER                      :: logger
       TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER       :: matrix_h, matrix_p, matrix_s, matrix_w
       TYPE(dcnum_type), ALLOCATABLE, DIMENSION(:)        :: dcnum
@@ -885,6 +888,20 @@ SUBROUTINE build_xtb_matrices(qs_env, para_env, calculate_forces)
          CALL cp_print_key_finished_output(iw, logger, qs_env%input, "DFT%PRINT%AO_MATRICES/OVERLAP")
       END IF
 
+      ! *** Overlap condition number
+      IF (.NOT. calculate_forces) THEN
+         IF (cp_print_key_should_output(logger%iter_info, qs_env%input, &
+                                        "DFT%PRINT%OVERLAP_CONDITION") .NE. 0) THEN
+            iw = cp_print_key_unit_nr(logger, qs_env%input, "DFT%PRINT%OVERLAP_CONDITION", &
+                                      extension=".Log")
+            CALL section_vals_val_get(qs_env%input, "DFT%PRINT%OVERLAP_CONDITION%1-NORM", l_val=norml1)
+            CALL section_vals_val_get(qs_env%input, "DFT%PRINT%OVERLAP_CONDITION%DIAGONALIZATION", l_val=norml2)
+            CALL section_vals_val_get(qs_env%input, "DFT%PRINT%OVERLAP_CONDITION%ARNOLDI", l_val=use_arnoldi)
+            CALL get_qs_env(qs_env=qs_env, blacs_env=blacs_env)
+            CALL overlap_condnum(matrix_s, iw, norml1, norml2, use_arnoldi, blacs_env)
+         END IF
+      END IF
+
       DEALLOCATE (basis_set_list)
       DEALLOCATE (kind_of)
       DEALLOCATE (atom_of_kind)

tests/xTB/regtest-3/H2O-geo-pdos.inp

@@ -0,0 +1,46 @@
+&FORCE_EVAL
+  METHOD Quickstep
+  &DFT
+    &PRINT
+      &PDOS
+         &EACH
+            GEO_OPT 2
+         &END
+      &END
+    &END
+    &QS
+      METHOD xTB
+    &END QS
+    &SCF
+      EPS_SCF 1.0E-6
+      SCF_GUESS ATOMIC
+      MAX_SCF 100
+      &OT OFF
+      &END
+    &END SCF
+  &END DFT
+  &SUBSYS
+    &CELL
+      ABC 6.0 6.0 6.0
+    &END CELL
+    &COORD
+    O   0.000000    0.000000   -0.065587
+    H   0.000000   -0.757136    0.520545
+    H   0.000000    0.757136    0.520545
+    &END COORD
+    &TOPOLOGY
+      CONNECTIVITY GENERATE
+    &END TOPOLOGY
+  &END SUBSYS
+&END FORCE_EVAL
+&MOTION
+ &GEO_OPT
+  OPTIMIZER BFGS
+  MAX_ITER 4
+ &END
+&END
+&GLOBAL
+  PROJECT H2O-geo-pdos
+  PRINT_LEVEL MEDIUM
+  RUN_TYPE GEO_OPT
+&END GLOBAL

tests/xTB/regtest-3/TEST_FILES

@@ -9,4 +9,9 @@ h2o_emd.inp                                1    1.0E-12              -5.76503571
 si8_wan.inp                                1    1.0E-12             -14.36402454198545
 si_kp.inp                                  1    1.0E-12             -14.75264560894033
 tmol.inp                                   1    1.0E-12             -41.90853885813247
+ch2o.inp                                   1    1.0E-12              -7.84456570305608
+ch2o_print.inp                             1    1.0E-12              -7.84456570305608
+si_print.inp                               1    1.0E-12             -14.75264560894033
+si_band.inp                                1    1.0E-12             -14.75264560894033
+H2O-geo-pdos.inp                           1    1.0E-12             -14.75264560894033
 #EOF

tests/xTB/regtest-3/ch2o.inp

@@ -0,0 +1,37 @@
+&FORCE_EVAL
+  &DFT
+    &QS
+      METHOD xTB
+    &END QS
+    &SCF
+      SCF_GUESS MOPAC
+      MAX_SCF  100
+      EPS_SCF 1.e-8
+    &END SCF
+    &PRINT
+      &MO
+        CARTESIAN T
+        EIGENVALUES T
+        EIGENVECTORS T
+        OCCUPATION_NUMBERS T
+      &END MO
+    &END PRINT
+  &END DFT
+  &SUBSYS
+    &CELL
+      ABC 20.0 20.0 20.0
+      PERIODIC NONE
+    &END CELL
+    &COORD
+     O     0.051368    0.000000    0.000000     
+     C     1.278612    0.000000    0.000000    
+     H     1.870460    0.939607    0.000000   
+     H     1.870460   -0.939607    0.000000  
+    &END COORD
+  &END SUBSYS
+&END FORCE_EVAL
+&GLOBAL
+  PROJECT CH2O
+  RUN_TYPE ENERGY
+  PRINT_LEVEL LOW
+&END GLOBAL

tests/xTB/regtest-3/ch2o_print.inp

@@ -0,0 +1,65 @@
+&FORCE_EVAL
+  &DFT
+    &QS
+      METHOD xTB
+    &END QS
+    &SCF
+      SCF_GUESS MOPAC
+      MAX_SCF  100
+      EPS_SCF 1.e-8
+      &PRINT
+         &MOS_MOLDEN
+         &END
+      &END
+    &END SCF
+    &PRINT
+     &MOMENTS
+       MAGNETIC    T
+       MAX_MOMENT  3
+       PERIODIC    F
+       REFERENCE   COM
+     &END MOMENTS  
+     &MULLIKEN
+     &END MULLIKEN
+     &LOWDIN
+     &END LOWDIN
+     &MO
+        &EACH
+          QS_SCF 0
+        &END
+        CARTESIAN T
+        EIGENVALUES T
+        EIGENVECTORS T
+        OCCUPATION_NUMBERS T
+     &END MO
+     &OVERLAP_CONDITION
+        1-NORM T
+        ARNOLDI T
+        DIAGONALIZATION   T
+     &END OVERLAP_CONDITION
+     &ENERGY_WINDOWS
+        RESTRICT_RANGE
+        RANGE 0.4
+        N_WINDOWS 10
+        PRINT_CUBES
+     &END
+    &END PRINT
+  &END DFT
+  &SUBSYS
+    &CELL
+      ABC 20.0 20.0 20.0
+      PERIODIC NONE
+    &END CELL
+    &COORD
+     O     0.051368    0.000000    0.000000     
+     C     1.278612    0.000000    0.000000    
+     H     1.870460    0.939607    0.000000   
+     H     1.870460   -0.939607    0.000000  
+    &END COORD
+  &END SUBSYS
+&END FORCE_EVAL
+&GLOBAL
+  PROJECT CH2O
+  RUN_TYPE ENERGY
+  PRINT_LEVEL LOW
+&END GLOBAL

tests/xTB/regtest-3/graphite-stm.inp

@@ -0,0 +1,50 @@
+&FORCE_EVAL
+  METHOD Quickstep
+  &DFT
+    &QS
+      METHOD xTB
+      &xTB
+        DO_EWALD T
+      &END
+    &END QS
+    &SCF
+      SCF_GUESS ATOMIC
+      EPS_SCF 1.E-6
+      MAX_SCF 30
+      &OT
+        PRECONDITIONER FULL_ALL
+        ENERGY_GAP 0.01
+      &END
+      &OUTER_SCF
+         EPS_SCF 1.0E-6
+         MAX_SCF 30
+      &END
+    &END SCF
+    &PRINT
+      &STM
+         NLUMO 32
+         BIAS  -6 -1 1 6
+         TH_TORB S
+         TH_TORB PZ
+      &END
+    &END
+  &END DFT
+  &SUBSYS
+    &CELL
+      A 1.22800000 -2.12695839  0.00000000
+      B 1.22800000  2.12695839  0.00000000
+      C 0.00000000  0.00000000  6.69600000
+    &END CELL
+    &COORD
+C    0.00000000  0.00000000  1.67400000
+C    0.00000000  0.00000000  5.02200000
+C    1.22800000  0.70898613  1.67400000
+C    1.22800000 -0.70898613  5.02200000
+    &END COORD
+  &END SUBSYS
+&END FORCE_EVAL
+&GLOBAL
+  PROJECT graphite-stm
+  RUN_TYPE ENERGY
+  PRINT_LEVEL LOW   
+&END GLOBAL