Bug fixes atomic properties, regtests,

refactoring of post scf routines and QMMM
cp2k · Mar 19, 2019 · bac399e · bac399e
1 parent 3930a97
commit bac399e
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Showing 18 changed files with 1,400 additions and 1,828 deletions.
diff --git a/src/emd/rt_propagation_output.F b/src/emd/rt_propagation_output.F
@@ -74,10 +74,10 @@ MODULE rt_propagation_output
    USE qs_mo_io,                        ONLY: write_rt_mos_to_restart
    USE qs_rho_types,                    ONLY: qs_rho_get,&
                                               qs_rho_type
-   USE qs_scf_post_dftb,                ONLY: scf_post_calculation_dftb
    USE qs_scf_post_gpw,                 ONLY: qs_scf_post_moments,&
                                               write_available_results,&
                                               write_mo_free_results
+   USE qs_scf_post_tb,                  ONLY: scf_post_calculation_tb
    USE qs_subsys_types,                 ONLY: qs_subsys_get,&
                                               qs_subsys_type
    USE rt_propagation_types,            ONLY: get_rtp,&
@@ -537,7 +537,7 @@ SUBROUTINE make_moment(qs_env)
       CALL get_qs_env(qs_env, input=input, dft_control=dft_control)
       dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
       IF (dft_control%qs_control%dftb) THEN
-         CALL scf_post_calculation_dftb(dft_section, qs_env=qs_env)
+         CALL scf_post_calculation_tb(qs_env, dft_section=dft_section, tb_type="DFTB")
       ELSE
          CALL qs_scf_post_moments(input, logger, qs_env, output_unit)
       END IF

diff --git a/src/qmmm_gpw_energy.F b/src/qmmm_gpw_energy.F
@@ -54,15 +54,15 @@ MODULE qmmm_gpw_energy
    USE qmmm_gaussian_types,             ONLY: qmmm_gaussian_p_type,&
                                               qmmm_gaussian_type
    USE qmmm_se_energy,                  ONLY: build_se_qmmm_matrix
+   USE qmmm_tb_methods,                 ONLY: build_tb_qmmm_matrix,&
+                                              build_tb_qmmm_matrix_pc,&
+                                              build_tb_qmmm_matrix_zero
    USE qmmm_types_low,                  ONLY: qmmm_env_qm_type,&
                                               qmmm_per_pot_p_type,&
                                               qmmm_per_pot_type,&
                                               qmmm_pot_p_type,&
                                               qmmm_pot_type
    USE qmmm_util,                       ONLY: spherical_cutoff_factor
-   USE qs_dftb_matrices,                ONLY: build_dftb_qmmm_matrix,&
-                                              build_dftb_qmmm_matrix_pc,&
-                                              build_dftb_qmmm_matrix_zero
    USE qs_environment_types,            ONLY: get_qs_env,&
                                               qs_environment_type
    USE qs_ks_qmmm_types,                ONLY: qs_ks_qmmm_env_type
@@ -159,11 +159,11 @@ SUBROUTINE qmmm_el_coupling(qs_env, qmmm_env, mm_particles, mm_cell)
          CASE (do_qmmm_none)
             IF (iw > 0) WRITE (iw, '(T2,"QMMM|",1X,A)') &
                "No QM/MM Electrostatic coupling. Just Mechanical Coupling!"
-            CALL build_dftb_qmmm_matrix_zero(qs_env, para_env)
+            CALL build_tb_qmmm_matrix_zero(qs_env, para_env)
          CASE (do_qmmm_coulomb)
-            CALL build_dftb_qmmm_matrix(qs_env, qmmm_env, mm_particles, mm_cell, para_env)
+            CALL build_tb_qmmm_matrix(qs_env, qmmm_env, mm_particles, mm_cell, para_env)
          CASE (do_qmmm_pcharge)
-            CALL build_dftb_qmmm_matrix_pc(qs_env, qmmm_env, mm_particles, mm_cell, para_env)
+            CALL build_tb_qmmm_matrix_pc(qs_env, qmmm_env, mm_particles, mm_cell, para_env)
          CASE (do_qmmm_gauss, do_qmmm_swave)
             CPABORT("GAUSS or SWAVE QM/MM electrostatic coupling not implemented for DFTB.")
          CASE DEFAULT

diff --git a/src/qmmm_gpw_forces.F b/src/qmmm_gpw_forces.F
@@ -67,8 +67,8 @@ MODULE qmmm_gpw_forces
                                               qmmm_pot_p_type,&
                                               qmmm_pot_type
    USE qmmm_util,                       ONLY: spherical_cutoff_factor
-   USE qs_dftb_matrices,                ONLY: deriv_dftb_qmmm_matrix,&
-                                              deriv_dftb_qmmm_matrix_pc
+   USE qmmm_tb_methods,                 ONLY: deriv_tb_qmmm_matrix,&
+                                              deriv_tb_qmmm_matrix_pc
    USE qs_energy_types,                 ONLY: qs_energy_type
    USE qs_environment_types,            ONLY: get_qs_env,&
                                               qs_environment_type
@@ -187,10 +187,10 @@ SUBROUTINE qmmm_forces(qs_env,qmmm_env,mm_particles,calc_force,mm_cell)
           IF (iw>0) WRITE(iw,'(T2,"QMMM|",1X,A)')&
                "- No QM/MM Electrostatic coupling. Just Mechanical Coupling!"
        CASE(do_qmmm_coulomb)
-          CALL deriv_dftb_qmmm_matrix(qs_env,qmmm_env,mm_particles,mm_cell,para_env,&
+          CALL deriv_tb_qmmm_matrix(qs_env,qmmm_env,mm_particles,mm_cell,para_env,&
                need_f,Forces,Forces_added_charges)
        CASE(do_qmmm_pcharge)
-          CALL deriv_dftb_qmmm_matrix_pc(qs_env,qmmm_env,mm_particles,mm_cell,para_env,&
+          CALL deriv_tb_qmmm_matrix_pc(qs_env,qmmm_env,mm_particles,mm_cell,para_env,&
                need_f,Forces,Forces_added_charges)
        CASE(do_qmmm_gauss,do_qmmm_swave)
           CPABORT("GAUSS or SWAVE QM/MM electrostatic coupling not yet implemented for DFTB.")