Enable density matrix and KS matrix output in DFTB/xTB (#3240)

cp2k · Jan 22, 2024 · aa911b9 · aa911b9
1 parent 0e1ed63
commit aa911b9
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Showing 2 changed files with 50 additions and 5 deletions.
diff --git a/src/qs_scf_post_tb.F b/src/qs_scf_post_tb.F
@@ -21,6 +21,7 @@ MODULE qs_scf_post_tb
    USE cp_blacs_env,                    ONLY: cp_blacs_env_type
    USE cp_control_types,                ONLY: dft_control_type
    USE cp_dbcsr_operations,             ONLY: copy_dbcsr_to_fm
+   USE cp_dbcsr_output,                 ONLY: cp_dbcsr_write_sparse_matrix
    USE cp_fm_cholesky,                  ONLY: cp_fm_cholesky_decompose,&
                                               cp_fm_cholesky_reduce,&
                                               cp_fm_cholesky_restore
@@ -172,11 +173,12 @@ SUBROUTINE scf_post_calculation_tb(qs_env, tb_type, no_mos)
 
       CHARACTER(LEN=6)                                   :: ana
       CHARACTER(LEN=default_string_length)               :: aname
-      INTEGER                                            :: handle, homo, iat, iatom, ikind, ispin, &
-                                                            nat, natom, nkind, nlumo_stm, nlumos, &
-                                                            nspins, print_level, unit_nr
+      INTEGER                                            :: after, handle, homo, iat, iatom, ikind, &
+                                                            img, ispin, iw, nat, natom, nkind, &
+                                                            nlumo_stm, nlumos, nspins, &
+                                                            print_level, unit_nr
       LOGICAL                                            :: do_cube, do_kpoints, explicit, has_homo, &
-                                                            print_it, rebuild
+                                                            omit_headers, print_it, rebuild
       REAL(KIND=dp)                                      :: zeff
       REAL(KIND=dp), ALLOCATABLE, DIMENSION(:)           :: mcharge
       REAL(KIND=dp), DIMENSION(2, 2)                     :: homo_lumo
@@ -188,7 +190,7 @@ SUBROUTINE scf_post_calculation_tb(qs_env, tb_type, no_mos)
       TYPE(cp_fm_type), POINTER                          :: mo_coeff
       TYPE(cp_logger_type), POINTER                      :: logger
       TYPE(dbcsr_p_type), DIMENSION(:), POINTER          :: ks_rmpv, mo_derivs
-      TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER       :: matrix_p, matrix_s
+      TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER       :: matrix_ks, matrix_p, matrix_s
       TYPE(dbcsr_type), POINTER                          :: mo_coeff_deriv
       TYPE(dft_control_type), POINTER                    :: dft_control
       TYPE(kpoint_type), POINTER                         :: kpoints
@@ -613,6 +615,40 @@ SUBROUTINE scf_post_calculation_tb(qs_env, tb_type, no_mos)
          END IF
       END IF
 
+      ! Write the density matrix
+      CALL get_qs_env(qs_env, matrix_ks_kp=matrix_ks)
+      CALL section_vals_val_get(print_section, "AO_MATRICES%OMIT_HEADERS", l_val=omit_headers)
+      IF (BTEST(cp_print_key_should_output(logger%iter_info, print_section, &
+                                           "AO_MATRICES/DENSITY"), cp_p_file)) THEN
+         iw = cp_print_key_unit_nr(logger, print_section, "AO_MATRICES/DENSITY", &
+                                   extension=".Log")
+         CALL section_vals_val_get(print_section, "AO_MATRICES%NDIGITS", i_val=after)
+         after = MIN(MAX(after, 1), 16)
+         DO ispin = 1, dft_control%nspins
+            DO img = 1, SIZE(matrix_p, 2)
+               CALL cp_dbcsr_write_sparse_matrix(matrix_p(ispin, img)%matrix, 4, after, qs_env, &
+                                                 para_env, output_unit=iw, omit_headers=omit_headers)
+            END DO
+         END DO
+         CALL cp_print_key_finished_output(iw, logger, print_section, "AO_MATRICES/DENSITY")
+      END IF
+
+      ! The xTB matrix itself
+      IF (BTEST(cp_print_key_should_output(logger%iter_info, print_section, &
+                                           "AO_MATRICES/KOHN_SHAM_MATRIX"), cp_p_file)) THEN
+         iw = cp_print_key_unit_nr(logger, print_section, "AO_MATRICES/KOHN_SHAM_MATRIX", &
+                                   extension=".Log")
+         CALL section_vals_val_get(print_section, "AO_MATRICES%NDIGITS", i_val=after)
+         after = MIN(MAX(after, 1), 16)
+         DO ispin = 1, dft_control%nspins
+            DO img = 1, SIZE(matrix_ks, 2)
+               CALL cp_dbcsr_write_sparse_matrix(matrix_ks(ispin, img)%matrix, 4, after, qs_env, para_env, &
+                                                 output_unit=iw, omit_headers=omit_headers)
+            END DO
+         END DO
+         CALL cp_print_key_finished_output(iw, logger, print_section, "AO_MATRICES/KOHN_SHAM_MATRIX")
+      END IF
+
       ! these print keys are not supported in TB
 
       ! V_XC CUBE FILE

diff --git a/tests/xTB/regtest-1/ch2o.inp b/tests/xTB/regtest-1/ch2o.inp
@@ -14,6 +14,15 @@
 
 &FORCE_EVAL
   &DFT
+    &PRINT
+      &AO_MATRICES
+        DENSITY T
+        KOHN_SHAM_MATRIX T
+        &EACH
+          QS_SCF 0
+        &END EACH
+      &END AO_MATRICES
+    &END PRINT
     &QS
       METHOD xTB
       &XTB