MD: Refactor REFTRAJ / EVAL_ENERGY_FORCES keyword

cp2k · Sep 11, 2023 · 96b3c5e · 96b3c5e
1 parent 113f45f
commit 96b3c5e
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Showing 23 changed files with 163 additions and 33 deletions.
diff --git a/src/motion/input_cp2k_md.F b/src/motion/input_cp2k_md.F
@@ -44,6 +44,9 @@ MODULE input_cp2k_md
                                               lchar_t,&
                                               real_t
    USE kinds,                           ONLY: dp
+   USE reftraj_types,                   ONLY: REFTRAJ_EVAL_ENERGY,&
+                                              REFTRAJ_EVAL_ENERGY_FORCES,&
+                                              REFTRAJ_EVAL_NONE
    USE string_utilities,                ONLY: s2a
 #include "../base/base_uses.f90"
 
@@ -551,15 +554,26 @@ SUBROUTINE create_reftraj_section(section)
       CALL section_add_keyword(section, keyword)
       CALL keyword_release(keyword)
 
+      CALL keyword_create(keyword, __LOCATION__, name="EVAL", &
+                          description="Selects the properties to evaluate for each retrieved snapshot during a REFTRAJ run", &
+                          default_i_val=REFTRAJ_EVAL_NONE, &
+                          enum_i_vals=(/REFTRAJ_EVAL_NONE, REFTRAJ_EVAL_ENERGY, REFTRAJ_EVAL_ENERGY_FORCES/), &
+                          enum_c_vals=s2a("NONE", "ENERGY", "ENERGY_FORCES"), &
+                          enum_desc=s2a("Evaluate nothing", "Evaluate only the energy", "Evaluate energy and forces"))
+      CALL section_add_keyword(section, keyword)
+      CALL keyword_release(keyword)
+
       CALL keyword_create(keyword, __LOCATION__, name="eval_energy_forces", &
                           description="Evaluate energy and forces for each retrieved snapshot during a REFTRAJ run", &
-                          repeats=.FALSE., default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
+                          repeats=.FALSE., default_l_val=.FALSE., lone_keyword_l_val=.TRUE., &
+                          deprecation_notice="Please use MOTION / MD / REFTRAJ / EVAL instead.")
       CALL section_add_keyword(section, keyword)
       CALL keyword_release(keyword)
 
       CALL keyword_create(keyword, __LOCATION__, name="eval_forces", &
                           description="Evaluate the forces for each retrieved snapshot during a REFTRAJ run", &
-                          repeats=.FALSE., default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
+                          repeats=.FALSE., default_l_val=.FALSE., lone_keyword_l_val=.TRUE., &
+                          deprecation_notice="Please use MOTION / MD / REFTRAJ / EVAL instead.")
       CALL section_add_keyword(section, keyword)
       CALL keyword_release(keyword)
 

diff --git a/src/motion/integrator.F b/src/motion/integrator.F
@@ -86,7 +86,9 @@ MODULE integrator
    USE qmmm_util,                       ONLY: apply_qmmm_walls_reflective
    USE qmmmx_update,                    ONLY: qmmmx_update_force_env
    USE qs_environment_types,            ONLY: get_qs_env
-   USE reftraj_types,                   ONLY: reftraj_type
+   USE reftraj_types,                   ONLY: REFTRAJ_EVAL_ENERGY_FORCES,&
+                                              REFTRAJ_EVAL_NONE,&
+                                              reftraj_type
    USE reftraj_util,                    ONLY: compute_msd_reftraj
    USE rt_propagation_methods,          ONLY: propagation_step
    USE rt_propagation_output,           ONLY: rt_prop_output
@@ -1656,8 +1658,8 @@ SUBROUTINE reftraj(md_env)
       ! Compute energy and forces
       ![NB] let reftraj work with force mixing which does not have consistent energies and forces
       CALL force_env_calc_energy_force(force_env, &
-                                       calc_force=(reftraj_env%info%eval_forces .OR. reftraj_env%info%eval_ef), &
-                                       eval_energy_forces=reftraj_env%info%eval_ef, &
+                                       calc_force=(reftraj_env%info%eval == REFTRAJ_EVAL_ENERGY_FORCES), &
+                                       eval_energy_forces=(reftraj_env%info%eval /= REFTRAJ_EVAL_NONE), &
                                        require_consistent_energy_force=.FALSE.)
 
       ! Metadynamics

diff --git a/src/motion/md_energies.F b/src/motion/md_energies.F
@@ -78,7 +78,8 @@ MODULE md_energies
                                               kelvin
    USE qmmm_types,                      ONLY: qmmm_env_type
    USE qs_linres_polar_utils,           ONLY: write_polarisability_tensor
-   USE reftraj_types,                   ONLY: reftraj_type
+   USE reftraj_types,                   ONLY: REFTRAJ_EVAL_NONE,&
+                                              reftraj_type
    USE simpar_types,                    ONLY: simpar_type
    USE thermal_region_types,            ONLY: thermal_regions_type
    USE thermal_region_utils,            ONLY: print_thermal_regions_temperature
@@ -228,7 +229,7 @@ SUBROUTINE md_ener_reftraj(md_env, md_ener)
       CALL zero_md_ener(md_ener, tkind=.FALSE., tshell=.FALSE.)
       CALL get_md_env(md_env=md_env, force_env=force_env, reftraj=reftraj)
 
-      IF (reftraj%info%eval_ef) THEN
+      IF (reftraj%info%eval /= REFTRAJ_EVAL_NONE) THEN
          CALL force_env_get(force_env, potential_energy=md_ener%epot)
       ELSE
          md_ener%epot = reftraj%epot

diff --git a/src/motion/reftraj_types.F b/src/motion/reftraj_types.F
@@ -30,6 +30,10 @@ MODULE reftraj_types
    PUBLIC :: reftraj_type, reftraj_msd_type, &
              create_reftraj, release_reftraj
 
+   INTEGER, PARAMETER, PUBLIC :: REFTRAJ_EVAL_NONE = 101
+   INTEGER, PARAMETER, PUBLIC :: REFTRAJ_EVAL_ENERGY = 102
+   INTEGER, PARAMETER, PUBLIC :: REFTRAJ_EVAL_ENERGY_FORCES = 103
+
 ! **************************************************************************************************
 !> \brief parameters related to the analysis of previously generated trajecorties
 !> \author MI
@@ -38,8 +42,7 @@ MODULE reftraj_types
       INTEGER                                  :: first_snapshot = 0
       INTEGER                                  :: last_snapshot = 0
       INTEGER                                  :: stride = 0
-      LOGICAL                                  :: eval_ef = .FALSE.
-      LOGICAL                                  :: eval_forces = .FALSE.
+      INTEGER                                  :: eval = REFTRAJ_EVAL_NONE
       LOGICAL                                  :: variable_volume = .FALSE.
       LOGICAL                                  :: msd = .FALSE.
       TYPE(cp_parser_type), POINTER            :: traj_parser => NULL()
@@ -89,6 +92,7 @@ SUBROUTINE create_reftraj(reftraj, reftraj_section, para_env)
       TYPE(mp_para_env_type), POINTER                    :: para_env
 
       CHARACTER(LEN=default_path_length)                 :: filename
+      LOGICAL                                            :: old_eval_ef, old_eval_forces
 
       NULLIFY (reftraj%info)
       NULLIFY (reftraj%msd)
@@ -113,9 +117,14 @@ SUBROUTINE create_reftraj(reftraj, reftraj_section, para_env)
       CALL section_vals_val_get(reftraj_section, "FIRST_SNAPSHOT", i_val=reftraj%info%first_snapshot)
       CALL section_vals_val_get(reftraj_section, "LAST_SNAPSHOT", i_val=reftraj%info%last_snapshot)
       CALL section_vals_val_get(reftraj_section, "STRIDE", i_val=reftraj%info%stride)
-      CALL section_vals_val_get(reftraj_section, "EVAL_ENERGY_FORCES", l_val=reftraj%info%eval_ef)
-      CALL section_vals_val_get(reftraj_section, "EVAL_FORCES", l_val=reftraj%info%eval_forces)
-      IF (reftraj%info%eval_forces) reftraj%info%eval_ef = .TRUE.
+      CALL section_vals_val_get(reftraj_section, "EVAL", i_val=reftraj%info%eval)
+
+      ! Read deprecated keywords to retain backwards compatibility.
+      ! For details see: https://github.com/cp2k/cp2k/issues/894
+      CALL section_vals_val_get(reftraj_section, "EVAL_ENERGY_FORCES", l_val=old_eval_ef)
+      CALL section_vals_val_get(reftraj_section, "EVAL_FORCES", l_val=old_eval_forces)
+      IF (old_eval_ef) reftraj%info%eval = REFTRAJ_EVAL_ENERGY
+      IF (old_eval_forces) reftraj%info%eval = REFTRAJ_EVAL_ENERGY_FORCES
 
       CALL section_vals_val_get(reftraj_section, "MSD%_SECTION_PARAMETERS_", &
                                 l_val=reftraj%info%msd)

diff --git a/tests/Fist/regtest-1-2/TEST_FILES b/tests/Fist/regtest-1-2/TEST_FILES
@@ -13,7 +13,9 @@ deca_ala3.inp                                          2    1.0E-14            -
 deca_ala_reftraj.inp                                   2    1.0E-14            -1.0361509045299999
 deca_ala4.inp                                          2      2e-12                 -1.04188113936
 deca_ala_reftraj2.inp                                  2      2e-12                 -1.04188113933
+deca_ala_reftraj2_deprecated.inp                       2      2e-12                 -1.04188113933
 deca_ala_reftraj3.inp                                  2    1.0E-14            -1.0415155385499999
+deca_ala_reftraj3_deprecated.inp                       2    1.0E-14            -1.0415155385499999
 deca_ala5.inp                                          2    1.0E-14           -0.96264611636700004
 h2po4.inp                                              2    1.0E-14            -0.793833783008E+01
 #MOL_SET

diff --git a/tests/Fist/regtest-1-2/deca_ala_reftraj.inp b/tests/Fist/regtest-1-2/deca_ala_reftraj.inp
@@ -38,7 +38,7 @@
     STEPS 11
     &REFTRAJ
       TRAJ_FILE_NAME deca_ala3-pos-1.xyz
-      EVAL_ENERGY_FORCES T
+      EVAL ENERGY
     &END
   &END MD
   &PRINT

diff --git a/tests/Fist/regtest-1-2/deca_ala_reftraj2.inp b/tests/Fist/regtest-1-2/deca_ala_reftraj2.inp
@@ -42,7 +42,7 @@
       VARIABLE_VOLUME
       FIRST_SNAPSHOT 3
       LAST_SNAPSHOT 11
-      EVAL_ENERGY_FORCES T
+      EVAL ENERGY
     &END
   &END MD
   &PRINT

diff --git a/tests/Fist/regtest-1-2/deca_ala_reftraj2_deprecated.inp b/tests/Fist/regtest-1-2/deca_ala_reftraj2_deprecated.inp
@@ -0,0 +1,53 @@
+#CPQA DEPENDS deca_ala4.inp
+
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+    &FORCEFIELD
+      parm_file_name ../sample_pot/deca_ala.pot
+      parmtype CHM
+    &END FORCEFIELD
+    &POISSON
+      &EWALD
+        EWALD_TYPE ewald
+        ALPHA .36
+        GMAX 29
+      &END EWALD
+    &END POISSON
+  &END MM
+  &SUBSYS
+    &CELL
+      ABC 50.0 50.0 50.0
+    &END CELL
+    &TOPOLOGY
+      CHARGE_BETA
+      COORD_FILE_NAME ../sample_pdb/deca_ala.pdb
+      COORDINATE PDB
+      PARA_RES
+    &END TOPOLOGY
+  &END SUBSYS
+&END FORCE_EVAL
+&GLOBAL
+  PRINT_LEVEL LOW
+  PROJECT deca_ala_ref2
+  RUN_TYPE md
+&END GLOBAL
+&MOTION
+  &MD
+    ENSEMBLE REFTRAJ
+    STEPS 11
+    &REFTRAJ
+      TRAJ_FILE_NAME deca_ala4-pos-1.xyz
+      CELL_FILE_NAME deca_ala4-1.cell
+      VARIABLE_VOLUME
+      FIRST_SNAPSHOT 3
+      LAST_SNAPSHOT 11
+      EVAL_ENERGY_FORCES T
+    &END
+  &END MD
+  &PRINT
+    &TRAJECTORY
+      FILENAME =reftraj2.xyz
+    &END
+  &END
+&END MOTION
diff --git a/tests/Fist/regtest-1-2/deca_ala_reftraj3.inp b/tests/Fist/regtest-1-2/deca_ala_reftraj3.inp
@@ -43,7 +43,7 @@
       FIRST_SNAPSHOT 3
       LAST_SNAPSHOT 11
       STRIDE 3
-      EVAL_ENERGY_FORCES T
+      EVAL ENERGY_FORCES
     &END
   &END MD
   &PRINT

diff --git a/tests/Fist/regtest-1-2/deca_ala_reftraj3_deprecated.inp b/tests/Fist/regtest-1-2/deca_ala_reftraj3_deprecated.inp
@@ -0,0 +1,54 @@
+#CPQA DEPENDS deca_ala4.inp
+
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+    &FORCEFIELD
+      parm_file_name ../sample_pot/deca_ala.pot
+      parmtype CHM
+    &END FORCEFIELD
+    &POISSON
+      &EWALD
+        EWALD_TYPE ewald
+        ALPHA .36
+        GMAX 29
+      &END EWALD
+    &END POISSON
+  &END MM
+  &SUBSYS
+    &CELL
+      ABC 50.0 50.0 50.0
+    &END CELL
+    &TOPOLOGY
+      CHARGE_BETA
+      COORD_FILE_NAME ../sample_pdb/deca_ala.pdb
+      COORDINATE PDB
+      PARA_RES
+    &END TOPOLOGY
+  &END SUBSYS
+&END FORCE_EVAL
+&GLOBAL
+  PRINT_LEVEL LOW
+  PROJECT deca_ala_ref3
+  RUN_TYPE md
+&END GLOBAL
+&MOTION
+  &MD
+    ENSEMBLE REFTRAJ
+    STEPS 11
+    &REFTRAJ
+      TRAJ_FILE_NAME deca_ala4-pos-1.xyz
+      CELL_FILE_NAME deca_ala4-1.cell
+      VARIABLE_VOLUME
+      FIRST_SNAPSHOT 3
+      LAST_SNAPSHOT 11
+      STRIDE 3
+      EVAL_FORCES T
+    &END
+  &END MD
+  &PRINT
+    &TRAJECTORY
+      FILENAME =reftraj2.xyz
+    &END
+  &END
+&END MOTION
diff --git a/tests/Fist/regtest-4/nh3-meta-ref.inp b/tests/Fist/regtest-4/nh3-meta-ref.inp
@@ -47,7 +47,7 @@
     STEPS 51
     &REFTRAJ
       TRAJ_FILE_NAME NH3-pos-1.xyz
-      EVAL_ENERGY_FORCES F
+      EVAL NONE
     &END
   &END MD
   &FREE_ENERGY

diff --git a/tests/Fist/regtest-4/nh3-meta-ref2.inp b/tests/Fist/regtest-4/nh3-meta-ref2.inp
@@ -47,7 +47,7 @@
     STEPS 51
     &REFTRAJ
       TRAJ_FILE_NAME NH3-pos-1.xyz
-      EVAL_ENERGY_FORCES F
+      EVAL NONE
       FIRST_SNAPSHOT 10
       LAST_SNAPSHOT 20
     &END

diff --git a/tests/Fist/regtest-7-1/uo2_shell_npt_msd.inp b/tests/Fist/regtest-7-1/uo2_shell_npt_msd.inp
@@ -92,11 +92,10 @@
     ENSEMBLE REFTRAJ
     STEPS  20
     &REFTRAJ
-
       TRAJ_FILE_NAME uo2_shell_npt300-pos-1.xyz
       CELL_FILE_NAME uo2_shell_npt300-1.cell
       VARIABLE_VOLUME
-      EVAL_ENERGY_FORCES F
+      EVAL NONE
       FIRST_SNAPSHOT 3
       LAST_SNAPSHOT 15
       STRIDE 2
@@ -106,10 +105,7 @@
         DISPLACED_ATOM
         DISPLACEMENT_TOL [angstrom] 0.5
       &END
-
-
     &END
-
   &END MD
   &PRINT
     &TRAJECTORY OFF

diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-force-mixing-1.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-force-mixing-1.inp
@@ -112,7 +112,7 @@
     ENSEMBLE REFTRAJ
     &REFTRAJ
       TRAJ_FILE_NAME ../sample_xyz/5H2O_adaptive.xyz
-      EVAL_ENERGY_FORCES
+      EVAL ENERGY
     &END REFTRAJ
   &END MD
 

diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-none-force-mixing-1.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-none-force-mixing-1.inp
@@ -109,7 +109,7 @@
     ENSEMBLE REFTRAJ
     &REFTRAJ
       TRAJ_FILE_NAME ../sample_xyz/5H2O_adaptive.xyz
-      EVAL_ENERGY_FORCES
+      EVAL ENERGY
     &END REFTRAJ
   &END MD
 

diff --git a/tests/QS/regtest-sparsity/Ar-ref-1.inp b/tests/QS/regtest-sparsity/Ar-ref-1.inp
@@ -52,7 +52,7 @@
     # next MD step, overlap matrix will be dense
     &REFTRAJ
       TRAJ_FILE_NAME Ar-ref-1.xyz
-      EVAL_ENERGY_FORCES T
+      EVAL ENERGY
     &END
   &END MD
 &END MOTION

diff --git a/tests/QS/regtest-sparsity/Ar-ref-2.inp b/tests/QS/regtest-sparsity/Ar-ref-2.inp
@@ -52,7 +52,7 @@
     # next MD step, overlap matrix will be sparse
     &REFTRAJ
       TRAJ_FILE_NAME Ar-ref-2.xyz
-      EVAL_ENERGY_FORCES T
+      EVAL ENERGY
     &END
   &END MD
 &END MOTION

diff --git a/tests/QS/regtest-sparsity/Ar-ref-3.inp b/tests/QS/regtest-sparsity/Ar-ref-3.inp
@@ -76,7 +76,7 @@
     # next MD step, overlap matrix will be sparse
     &REFTRAJ
       TRAJ_FILE_NAME Ar-ref-1.xyz
-      EVAL_ENERGY_FORCES T
+      EVAL ENERGY
     &END
   &END MD
 &END MOTION

diff --git a/tests/QS/regtest-sparsity/Ar-ref-4.inp b/tests/QS/regtest-sparsity/Ar-ref-4.inp
@@ -76,7 +76,7 @@
     # next MD step, overlap matrix will be sparse
     &REFTRAJ
       TRAJ_FILE_NAME Ar-ref-2.xyz
-      EVAL_ENERGY_FORCES T
+      EVAL ENERGY
     &END
   &END MD
 &END MOTION

diff --git a/tests/QS/regtest-sparsity/Ar-ref-5.inp b/tests/QS/regtest-sparsity/Ar-ref-5.inp
@@ -71,7 +71,7 @@
     # next MD step, overlap matrix will be sparse
     &REFTRAJ
       TRAJ_FILE_NAME Ar-ref-1.xyz
-      EVAL_ENERGY_FORCES T
+      EVAL ENERGY
     &END
   &END MD
 &END MOTION

diff --git a/tests/QS/regtest-sparsity/Ar-ref-6.inp b/tests/QS/regtest-sparsity/Ar-ref-6.inp
@@ -71,7 +71,7 @@
     # next MD step, overlap matrix will be sparse
     &REFTRAJ
       TRAJ_FILE_NAME Ar-ref-2.xyz
-      EVAL_ENERGY_FORCES T
+      EVAL ENERGY
     &END
   &END MD
 &END MOTION

diff --git a/tests/QS/regtest-sparsity/Ar-ref-7.inp b/tests/QS/regtest-sparsity/Ar-ref-7.inp
@@ -71,8 +71,7 @@
     # next MD step, overlap matrix will be sparse
     &REFTRAJ
       TRAJ_FILE_NAME Ar-ref-2.xyz
-      EVAL_ENERGY_FORCES T
-      EVAL_FORCES F
+      EVAL ENERGY
     &END
   &END MD
 &END MOTION