Add i–PI server functionality

hfp · Jun 17, 2024 · cd6f6b9 · cd6f6b9
1 parent 9ba71be
commit cd6f6b9
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Showing 13 changed files with 1,042 additions and 21 deletions.
diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt
@@ -290,6 +290,9 @@ list(
   iao_analysis.F
   iao_types.F
   ipi_driver.F
+  ipi_environment.F
+  ipi_environment_types.F
+  ipi_server.F
   iterate_matrix.F
   kg_correction.F
   kg_environment.F

diff --git a/src/f77_interface.F b/src/f77_interface.F
@@ -73,7 +73,7 @@ MODULE f77_interface
    USE grid_api,                        ONLY: grid_library_finalize,&
                                               grid_library_init
    USE input_constants,                 ONLY: &
-        do_eip, do_embed, do_fist, do_mixed, do_nnp, do_qmmm, do_qmmmx, do_qs, do_sirius
+        do_eip, do_embed, do_fist, do_ipi, do_mixed, do_nnp, do_qmmm, do_qmmmx, do_qs, do_sirius
    USE input_cp2k_check,                ONLY: check_cp2k_input
    USE input_cp2k_force_eval,           ONLY: create_force_eval_section
    USE input_cp2k_read,                 ONLY: empty_initial_variables,&
@@ -87,6 +87,8 @@ MODULE f77_interface
         section_vals_get, section_vals_get_subs_vals, section_vals_release, &
         section_vals_remove_values, section_vals_retain, section_vals_type, section_vals_val_get, &
         section_vals_write
+   USE ipi_environment,                 ONLY: ipi_init
+   USE ipi_environment_types,           ONLY: ipi_environment_type
    USE kinds,                           ONLY: default_path_length,&
                                               default_string_length,&
                                               dp
@@ -594,6 +596,7 @@ RECURSIVE SUBROUTINE create_force_env(new_env_id, input_declaration, input_path,
       TYPE(force_env_type), POINTER                      :: force_env, my_force_env
       TYPE(fp_type), POINTER                             :: fp_env
       TYPE(global_environment_type), POINTER             :: globenv
+      TYPE(ipi_environment_type), POINTER                :: ipi_env
       TYPE(keyword_type), POINTER                        :: keyword
       TYPE(meta_env_type), POINTER                       :: meta_env
       TYPE(mixed_environment_type), POINTER              :: mixed_env
@@ -868,6 +871,13 @@ RECURSIVE SUBROUTINE create_force_env(new_env_id, input_declaration, input_path,
             CALL force_env_create(my_force_env, root_section, nnp_env=nnp_env, para_env=my_para_env, &
                                   globenv=globenv, force_env_section=force_env_section)
 
+         CASE (do_ipi)
+            ALLOCATE (ipi_env)
+            CALL ipi_init(ipi_env, root_section, my_para_env, force_env_section=force_env_section, &
+                          subsys_section=subsys_section)
+            CALL force_env_create(my_force_env, root_section, ipi_env=ipi_env, para_env=my_para_env, &
+                                  globenv=globenv, force_env_section=force_env_section)
+
          CASE default
             CALL create_force_eval_section(section)
             keyword => section_get_keyword(section, "METHOD")

diff --git a/src/force_env_methods.F b/src/force_env_methods.F
@@ -66,8 +66,8 @@ MODULE force_env_methods
    USE fist_force,                      ONLY: fist_calc_energy_force
    USE force_env_types,                 ONLY: &
         force_env_get, force_env_get_natom, force_env_p_type, force_env_set, force_env_type, &
-        use_eip_force, use_embed, use_fist_force, use_mixed_force, use_nnp_force, use_prog_name, &
-        use_pwdft_force, use_qmmm, use_qmmmx, use_qs_force
+        use_eip_force, use_embed, use_fist_force, use_ipi, use_mixed_force, use_nnp_force, &
+        use_prog_name, use_pwdft_force, use_qmmm, use_qmmmx, use_qs_force
    USE force_env_utils,                 ONLY: rescale_forces,&
                                               write_atener,&
                                               write_forces
@@ -89,6 +89,8 @@ MODULE force_env_methods
                                               section_vals_retain,&
                                               section_vals_type,&
                                               section_vals_val_get
+   USE ipi_environment_types,           ONLY: ipi_environment_type
+   USE ipi_server,                      ONLY: request_forces
    USE kahan_sum,                       ONLY: accurate_sum
    USE kinds,                           ONLY: default_path_length,&
                                               default_string_length,&
@@ -283,6 +285,8 @@ RECURSIVE SUBROUTINE force_env_calc_energy_force(force_env, calc_force, &
                                        calculate_forces)
          CASE (use_embed)
             CALL embed_energy(force_env)
+         CASE (use_ipi)
+            CALL request_forces(force_env%ipi_env)
          CASE default
             CPABORT("")
          END SELECT
@@ -749,13 +753,14 @@ END SUBROUTINE force_env_calc_num_pressure
 !> \param mixed_env ...
 !> \param embed_env ...
 !> \param nnp_env ...
+!> \param ipi_env ...
 !> \par History
 !>      04.2003 created [fawzi]
 !> \author fawzi
 ! **************************************************************************************************
    SUBROUTINE force_env_create(force_env, root_section, para_env, globenv, fist_env, &
                                qs_env, meta_env, sub_force_env, qmmm_env, qmmmx_env, eip_env, pwdft_env, force_env_section, &
-                               mixed_env, embed_env, nnp_env)
+                               mixed_env, embed_env, nnp_env, ipi_env)
 
       TYPE(force_env_type), POINTER                      :: force_env
       TYPE(section_vals_type), POINTER                   :: root_section
@@ -774,6 +779,7 @@ SUBROUTINE force_env_create(force_env, root_section, para_env, globenv, fist_env
       TYPE(mixed_environment_type), OPTIONAL, POINTER    :: mixed_env
       TYPE(embed_env_type), OPTIONAL, POINTER            :: embed_env
       TYPE(nnp_type), OPTIONAL, POINTER                  :: nnp_env
+      TYPE(ipi_environment_type), OPTIONAL, POINTER      :: ipi_env
 
       ALLOCATE (force_env)
       NULLIFY (force_env%fist_env, force_env%qs_env, &
@@ -854,6 +860,12 @@ SUBROUTINE force_env_create(force_env, root_section, para_env, globenv, fist_env
          force_env%in_use = use_nnp_force
          force_env%nnp_env => nnp_env
       END IF
+      IF (PRESENT(ipi_env)) THEN
+         CPASSERT(ASSOCIATED(ipi_env))
+         CPASSERT(force_env%in_use == 0)
+         force_env%in_use = use_ipi
+         force_env%ipi_env => ipi_env
+      END IF
       CPASSERT(force_env%in_use /= 0)
 
       IF (PRESENT(sub_force_env)) THEN

diff --git a/src/force_env_types.F b/src/force_env_types.F
@@ -42,6 +42,10 @@ MODULE force_env_types
                                               section_vals_retain,&
                                               section_vals_type,&
                                               section_vals_val_get
+   USE ipi_environment_types,           ONLY: ipi_env_get,&
+                                              ipi_env_release,&
+                                              ipi_environment_type
+   USE ipi_server,                      ONLY: shutdown_server
    USE kinds,                           ONLY: dp
    USE message_passing,                 ONLY: mp_para_env_release,&
                                               mp_para_env_type
@@ -84,9 +88,10 @@ MODULE force_env_types
                                  use_mixed_force = 506, &
                                  use_embed = 507, &
                                  use_pwdft_force = 508, &
-                                 use_nnp_force = 509
+                                 use_nnp_force = 509, &
+                                 use_ipi = 510
 
-   CHARACTER(LEN=10), DIMENSION(501:509), PARAMETER, PUBLIC :: &
+   CHARACTER(LEN=10), DIMENSION(501:510), PARAMETER, PUBLIC :: &
       use_prog_name = (/ &
       "FIST  ", &
       "QS    ", &
@@ -96,7 +101,8 @@ MODULE force_env_types
       "MIXED ", &
       "EMBED ", &
       "SIRIUS", &
-      "NNP   "/)
+      "NNP   ", &
+      "IPI   "/)
 
    PUBLIC :: force_env_type, &
              force_env_p_type
@@ -153,6 +159,7 @@ MODULE force_env_types
       TYPE(mixed_environment_type), POINTER            :: mixed_env => NULL()
       TYPE(nnp_type), POINTER                          :: nnp_env => NULL()
       TYPE(embed_env_type), POINTER                    :: embed_env => NULL()
+      TYPE(ipi_environment_type), POINTER              :: ipi_env => NULL()
       TYPE(section_vals_type), POINTER                 :: force_env_section => NULL()
       TYPE(section_vals_type), POINTER                 :: root_section => NULL()
    END TYPE force_env_type
@@ -253,6 +260,10 @@ RECURSIVE SUBROUTINE force_env_release(force_env)
             CASE (use_embed)
                CALL embed_env_release(force_env%embed_env)
                DEALLOCATE (force_env%embed_env)
+            CASE (use_ipi)
+               CALL shutdown_server(force_env%ipi_env)
+               CALL ipi_env_release(force_env%ipi_env)
+               DEALLOCATE (force_env%ipi_env)
             END SELECT
             CALL globenv_release(force_env%globenv)
             CALL mp_para_env_release(force_env%para_env)
@@ -264,6 +275,7 @@ RECURSIVE SUBROUTINE force_env_release(force_env)
             CPASSERT(.NOT. ASSOCIATED(force_env%mixed_env))
             CPASSERT(.NOT. ASSOCIATED(force_env%nnp_env))
             CPASSERT(.NOT. ASSOCIATED(force_env%embed_env))
+            CPASSERT(.NOT. ASSOCIATED(force_env%ipi_env))
             IF (ASSOCIATED(force_env%meta_env)) THEN
                CALL meta_env_release(force_env%meta_env)
                DEALLOCATE (force_env%meta_env)
@@ -317,6 +329,7 @@ END SUBROUTINE force_env_release
 !> \param mixed_env ...
 !> \param nnp_env ...
 !> \param embed_env ...
+!> \param ipi_env ...
 !> \par History
 !>      04.2003 created [fawzi]
 !> \author fawzi
@@ -325,7 +338,7 @@ RECURSIVE SUBROUTINE force_env_get(force_env, in_use, fist_env, qs_env, &
                                       meta_env, fp_env, subsys, para_env, potential_energy, additional_potential, &
                                       kinetic_energy, harmonic_shell, kinetic_shell, cell, sub_force_env, &
                                       qmmm_env, qmmmx_env, eip_env, pwdft_env, globenv, input, force_env_section, &
-                                      method_name_id, root_section, mixed_env, nnp_env, embed_env)
+                                      method_name_id, root_section, mixed_env, nnp_env, embed_env, ipi_env)
       TYPE(force_env_type), INTENT(IN)                   :: force_env
       INTEGER, INTENT(out), OPTIONAL                     :: in_use
       TYPE(fist_environment_type), OPTIONAL, POINTER     :: fist_env
@@ -351,6 +364,7 @@ RECURSIVE SUBROUTINE force_env_get(force_env, in_use, fist_env, qs_env, &
       TYPE(mixed_environment_type), OPTIONAL, POINTER    :: mixed_env
       TYPE(nnp_type), OPTIONAL, POINTER                  :: nnp_env
       TYPE(embed_env_type), OPTIONAL, POINTER            :: embed_env
+      TYPE(ipi_environment_type), OPTIONAL, POINTER      :: ipi_env
 
       REAL(KIND=dp)                                      :: eip_kinetic_energy, eip_potential_energy
       TYPE(cp_subsys_type), POINTER                      :: subsys_tmp
@@ -369,6 +383,7 @@ RECURSIVE SUBROUTINE force_env_get(force_env, in_use, fist_env, qs_env, &
          CPASSERT(.NOT. PRESENT(fist_env))
          CPASSERT(.NOT. PRESENT(eip_env))
          CPASSERT(.NOT. PRESENT(pwdft_env))
+         CPASSERT(.NOT. PRESENT(ipi_env))
          CALL get_qs_env(force_env%qs_env, &
                          energy=qs_energy, &
                          input=input, &
@@ -389,6 +404,7 @@ RECURSIVE SUBROUTINE force_env_get(force_env, in_use, fist_env, qs_env, &
          CPASSERT(ASSOCIATED(force_env%eip_env))
          CPASSERT(.NOT. PRESENT(qs_env))
          CPASSERT(.NOT. PRESENT(fist_env))
+         CPASSERT(.NOT. PRESENT(ipi_env))
          CALL eip_env_get(force_env%eip_env, &
                           eip_potential_energy=eip_potential_energy, &
                           eip_kinetic_energy=eip_kinetic_energy, &
@@ -402,6 +418,7 @@ RECURSIVE SUBROUTINE force_env_get(force_env, in_use, fist_env, qs_env, &
          CPASSERT(ASSOCIATED(force_env%pwdft_env))
          CPASSERT(.NOT. PRESENT(qs_env))
          CPASSERT(.NOT. PRESENT(fist_env))
+         CPASSERT(.NOT. PRESENT(ipi_env))
          CALL pwdft_env_get(force_env%pwdft_env, energy=pwdft_energy)
          CALL pwdft_env_get(force_env%pwdft_env, cp_subsys=subsys)
          IF (PRESENT(potential_energy)) potential_energy = pwdft_energy%etotal
@@ -433,10 +450,15 @@ RECURSIVE SUBROUTINE force_env_get(force_env, in_use, fist_env, qs_env, &
                             subsys=subsys)
       CASE (use_nnp_force)
          CPASSERT(ASSOCIATED(force_env%nnp_env))
+         CPASSERT(.NOT. PRESENT(ipi_env))
          CALL nnp_env_get(force_env%nnp_env, &
                           nnp_potential_energy=potential_energy, &
                           subsys=subsys)
          CPASSERT(.NOT. PRESENT(kinetic_energy))
+      CASE (use_ipi)
+         CALL ipi_env_get(force_env%ipi_env, &
+                          ipi_energy=potential_energy, &
+                          subsys=subsys)
       CASE DEFAULT
          CPABORT("unknown in_use flag value ")
       END SELECT
@@ -459,6 +481,9 @@ RECURSIVE SUBROUTINE force_env_get(force_env, in_use, fist_env, qs_env, &
       IF (PRESENT(nnp_env)) THEN
          nnp_env => force_env%nnp_env
       END IF
+      IF (PRESENT(ipi_env)) THEN
+         ipi_env => force_env%ipi_env
+      END IF
       IF (PRESENT(para_env)) para_env => force_env%para_env
       ! adjust the total energy for the metadynamics
       IF (ASSOCIATED(force_env%meta_env)) THEN
@@ -495,6 +520,7 @@ RECURSIVE SUBROUTINE force_env_get(force_env, in_use, fist_env, qs_env, &
       IF (PRESENT(qmmmx_env)) qmmmx_env => force_env%qmmmx_env
       IF (PRESENT(mixed_env)) mixed_env => force_env%mixed_env
       IF (PRESENT(embed_env)) embed_env => force_env%embed_env
+      IF (PRESENT(ipi_env)) ipi_env => force_env%ipi_env
       IF (PRESENT(globenv)) globenv => force_env%globenv
       IF (PRESENT(root_section)) root_section => force_env%root_section
 

diff --git a/src/input_constants.F b/src/input_constants.F
@@ -53,7 +53,8 @@ MODULE input_constants
                                                do_mixed = 6, &
                                                do_embed = 7, &
                                                do_sirius = 8, &
-                                               do_nnp = 9
+                                               do_nnp = 9, &
+                                               do_ipi = 10
 
    ! QMMM
    REAL(KIND=dp), PARAMETER, PUBLIC         :: RADIUS_QMMM_DEFAULT = 0.80_dp, & ! Angstrom

diff --git a/src/input_cp2k_force_eval.F b/src/input_cp2k_force_eval.F
@@ -20,7 +20,7 @@ MODULE input_cp2k_force_eval
                                               medium_print_level
    USE cp_units,                        ONLY: cp_unit_to_cp2k
    USE input_constants,                 ONLY: &
-        do_eip, do_embed, do_fist, do_mixed, do_nnp, do_qmmm, do_qs, do_sirius, &
+        do_eip, do_embed, do_fist, do_ipi, do_mixed, do_nnp, do_qmmm, do_qs, do_sirius, &
         do_stress_analytical, do_stress_diagonal_anal, do_stress_diagonal_numer, do_stress_none, &
         do_stress_numerical, numerical
    USE input_cp2k_dft,                  ONLY: create_bsse_section,&
@@ -90,7 +90,8 @@ SUBROUTINE create_force_eval_section(section)
                                           "QUICKSTEP", &
                                           "NNP", &
                                           "MIXED", &
-                                          "EMBED"), &
+                                          "EMBED", &
+                                          "IPI"), &
                           enum_desc=s2a("Alias for QUICKSTEP", &
                                         "PW DFT using the SIRIUS library", &
                                         "Molecular Mechanics", &
@@ -99,8 +100,9 @@ SUBROUTINE create_force_eval_section(section)
                                         "Electronic structure methods (DFT, ...)", &
                                         "Neural Network Potentials", &
                                         "Use a combination of two of the above", &
-                                        "Perform an embedded calculation"), &
-                          enum_i_vals=(/do_qs, do_sirius, do_fist, do_qmmm, do_eip, do_qs, do_nnp, do_mixed, do_embed/), &
+                                        "Perform an embedded calculation", &
+                                        "Recieve forces from i–PI client"), &
+                          enum_i_vals=(/do_qs, do_sirius, do_fist, do_qmmm, do_eip, do_qs, do_nnp, do_mixed, do_embed, do_ipi/), &
                           default_i_val=do_qs)
       CALL section_add_keyword(section, keyword)
       CALL keyword_release(keyword)