Motion: Barostat npt for frozen atoms in absolute coordinate

cp2k · Mar 13, 2022 · a564af0 · a564af0
1 parent b084517
commit a564af0
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Showing 28 changed files with 3,072 additions and 68 deletions.
diff --git a/src/constraint.F b/src/constraint.F
@@ -44,7 +44,8 @@ MODULE constraint
    USE cp_para_types,                   ONLY: cp_para_env_type
    USE distribution_1d_types,           ONLY: distribution_1d_type
    USE input_constants,                 ONLY: npt_f_ensemble,&
-                                              npt_i_ensemble
+                                              npt_i_ensemble,&
+                                              npt_ia_ensemble
    USE input_section_types,             ONLY: section_vals_get_subs_vals,&
                                               section_vals_type
    USE kinds,                           ONLY: default_string_length,&
@@ -380,7 +381,7 @@ SUBROUTINE shake_roll_control(gci, local_molecules, molecule_set, &
       lagrange_mult = simpar%lagrange_multipliers
       dump_lm = simpar%dump_lm
       ! setting up for roll
-      IF (simpar%ensemble == npt_i_ensemble) THEN
+      IF (simpar%ensemble == npt_i_ensemble .OR. simpar%ensemble == npt_ia_ensemble) THEN
          CALL get_roll_matrix('SHAKE', r_shake, v_shake, vector_r, vector_v)
       ELSE IF (simpar%ensemble == npt_f_ensemble) THEN
          CALL get_roll_matrix('SHAKE', r_shake, v_shake, vector_r, vector_v, u)
@@ -527,7 +528,7 @@ SUBROUTINE rattle_roll_control(gci, local_molecules, molecule_set, &
       lagrange_mult = simpar%lagrange_multipliers
       dump_lm = simpar%dump_lm
       ! setting up for roll
-      IF (simpar%ensemble == npt_i_ensemble) THEN
+      IF (simpar%ensemble == npt_i_ensemble .OR. simpar%ensemble == npt_ia_ensemble) THEN
          CALL get_roll_matrix('RATTLE', v_shake=r_rattle, vector_v=vector)
       ELSE IF (simpar%ensemble == npt_f_ensemble) THEN
          CALL get_roll_matrix('RATTLE', v_shake=r_rattle, vector_v=vector, u=u)

diff --git a/src/input_constants.F b/src/input_constants.F
@@ -104,7 +104,8 @@ MODULE input_constants
                                                langevin_ensemble = 10, &
                                                npe_f_ensemble = 11, &
                                                npe_i_ensemble = 12, &
-                                               nvt_adiabatic_ensemble = 13
+                                               nvt_adiabatic_ensemble = 13, &
+                                               npt_ia_ensemble = 14
 
    INTEGER, PARAMETER, PUBLIC               :: do_thermo_same_as_part = 100, &
                                                do_thermo_nose = 101, &

diff --git a/src/input_cp2k_check.F b/src/input_cp2k_check.F
@@ -22,10 +22,10 @@ MODULE input_cp2k_check
                                               cp_unit_set_type
    USE input_constants,                 ONLY: &
         do_region_global, do_thermo_al, do_thermo_csvr, do_thermo_gle, do_thermo_nose, &
-        do_thermo_same_as_part, negf_run, npt_f_ensemble, npt_i_ensemble, vdw_nl_LMKLL, &
-        xc_funct_b3lyp, xc_funct_beefvdw, xc_funct_blyp, xc_funct_bp, xc_funct_hcth120, &
-        xc_funct_no_shortcut, xc_funct_olyp, xc_funct_pade, xc_funct_pbe, xc_funct_pbe0, &
-        xc_funct_tpss, xc_funct_xwpbe, xc_none, xc_vdw_fun_nonloc
+        do_thermo_same_as_part, negf_run, npt_f_ensemble, npt_i_ensemble, npt_ia_ensemble, &
+        vdw_nl_LMKLL, xc_funct_b3lyp, xc_funct_beefvdw, xc_funct_blyp, xc_funct_bp, &
+        xc_funct_hcth120, xc_funct_no_shortcut, xc_funct_olyp, xc_funct_pade, xc_funct_pbe, &
+        xc_funct_pbe0, xc_funct_tpss, xc_funct_xwpbe, xc_none, xc_vdw_fun_nonloc
    USE input_keyword_types,             ONLY: keyword_type
    USE input_parsing,                   ONLY: section_vals_parse
    USE input_section_types,             ONLY: &
@@ -550,7 +550,7 @@ SUBROUTINE handle_ext_restart(input_declaration, input_file, para_env, output_un
          flag = check_restart(input_file, restart_file, "MOTION%MD")
          IF (flag) THEN
             CALL section_vals_val_get(input_file, "MOTION%MD%ENSEMBLE", i_val=ensemble)
-            IF (ensemble == npt_i_ensemble .OR. ensemble == npt_f_ensemble) THEN
+            IF (ensemble == npt_i_ensemble .OR. ensemble == npt_f_ensemble .OR. ensemble == npt_ia_ensemble) THEN
                CALL section_vals_val_get(r_section, "RESTART_BAROSTAT_THERMOSTAT", l_val=flag)
                check = check_restart(input_file, restart_file, "MOTION%MD%BAROSTAT")
                CALL restart_thermostat(flag, input_file, restart_file, "MOTION%MD%BAROSTAT%THERMOSTAT", &

diff --git a/src/motion/input_cp2k_md.F b/src/motion/input_cp2k_md.F
@@ -25,8 +25,8 @@ MODULE input_cp2k_md
    USE input_constants,                 ONLY: &
         isokin_ensemble, langevin_ensemble, md_init_default, md_init_vib, npe_f_ensemble, &
         npe_i_ensemble, nph_ensemble, nph_uniaxial_damped_ensemble, nph_uniaxial_ensemble, &
-        npt_f_ensemble, npt_i_ensemble, nve_ensemble, nvt_adiabatic_ensemble, nvt_ensemble, &
-        reftraj_ensemble
+        npt_f_ensemble, npt_i_ensemble, npt_ia_ensemble, nve_ensemble, nvt_adiabatic_ensemble, &
+        nvt_ensemble, reftraj_ensemble
    USE input_cp2k_barostats,            ONLY: create_barostat_section
    USE input_cp2k_thermostats,          ONLY: create_region_section,&
                                               create_thermo_fast_section,&
@@ -80,7 +80,7 @@ SUBROUTINE create_md_section(section)
                           default_i_val=nve_ensemble, &
                           enum_c_vals=s2a("NVE", "NVT", "NPT_I", "NPT_F", "MSST", "MSST_DAMPED", &
                                           "HYDROSTATICSHOCK", "ISOKIN", "REFTRAJ", "LANGEVIN", "NPE_F", &
-                                          "NPE_I", "NVT_ADIABATIC"), &
+                                          "NPE_I", "NVT_ADIABATIC", "NPT_IA"), &
                           enum_desc=s2a("constant energy (microcanonical)", &
                                         "constant temperature and volume (canonical)", &
                                         "constant temperature and pressure using an isotropic cell", &
@@ -93,12 +93,13 @@ SUBROUTINE create_md_section(section)
                                         "langevin dynamics (constant temperature)", &
                                         "constant pressure ensemble (no thermostat)", &
                                         "constant pressure ensemble using an isotropic cell (no thermostat)", &
-                                        "adiabatic dynamics in constant temperature and volume ensemble (CAFES)"), &
+                                        "adiabatic dynamics in constant temperature and volume ensemble (CAFES)", &
+                                        "NPT_I ensemble with frozen atoms in absolute coordinate"), &
                           citations=(/Evans1983, VandeVondele2002, Minary2003/), &
                           enum_i_vals=(/nve_ensemble, nvt_ensemble, npt_i_ensemble, npt_f_ensemble, &
                                         nph_uniaxial_ensemble, nph_uniaxial_damped_ensemble, nph_ensemble, isokin_ensemble, &
                                         reftraj_ensemble, langevin_ensemble, npe_f_ensemble, npe_i_ensemble, &
-                                        nvt_adiabatic_ensemble/))
+                                        nvt_adiabatic_ensemble, npt_ia_ensemble/))
       CALL section_add_keyword(section, keyword)
       CALL keyword_release(keyword)