EVERY_N_STEP keyword for linear response calculations (cp2k#3692)

src/input_cp2k_properties_dft.F

@@ -238,6 +238,12 @@ SUBROUTINE create_linres_section(section, create_subsections, default_set_tdlr)
       CALL section_add_keyword(section, keyword)
       CALL keyword_release(keyword)
 
+      CALL keyword_create(keyword, __LOCATION__, name="EVERY_N_STEP", &
+                          description="Perform a linear response calculation every N-th step for MD run", &
+                          usage="EVERY_N_STEP 50", default_i_val=1)
+      CALL section_add_keyword(section, keyword)
+      CALL keyword_release(keyword)
+
       CALL keyword_create(keyword, __LOCATION__, name="RESTART", &
                           description="Restart the response calculation if the restart file exists", &
                           usage="RESTART", &

src/qs_linres_module.F

@@ -356,7 +356,7 @@ SUBROUTINE linres_calculation_low(qs_env)
 
       CHARACTER(LEN=*), PARAMETER :: routineN = 'linres_calculation_low'
 
-      INTEGER                                            :: handle, iounit
+      INTEGER                                            :: every_n_step, handle, iounit
       LOGICAL                                            :: dcdr_present, epr_present, issc_present, &
                                                             lr_calculation, nmr_present, &
                                                             polar_present, vcd_present
@@ -381,7 +381,9 @@ SUBROUTINE linres_calculation_low(qs_env)
       lr_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%LINRES")
       CALL section_vals_get(lr_section, explicit=lr_calculation)
 
-      IF (lr_calculation) THEN
+      CALL section_vals_val_get(lr_section, "EVERY_N_STEP", i_val=every_n_step)
+
+      IF (lr_calculation .AND. MODULO(qs_env%sim_step, every_n_step) == 0) THEN
          CALL linres_init(lr_section, p_env, qs_env)
          iounit = cp_print_key_unit_nr(logger, lr_section, "PRINT%PROGRAM_RUN_INFO", &
                                        extension=".linresLog")

tests/QS/regtest-dcdr/TEST_FILES

@@ -4,6 +4,7 @@
 #      1 compares the last total energy in the file
 #      for details see cp2k/tools/do_regtest
 h2o_apt.inp               96     1e-06     -0.879586
+h2o_apt_dyn.inp           96     1e-06     -0.776093
 h2o_apt_z-matrix.inp      96     1e-06     -0.882548
 h2o_apt_uks.inp           96     1e-06     -0.879582
 h2o_apt_uks_z-matrix.inp  96     1e-06     -0.882544

tests/QS/regtest-dcdr/h2o_apt_dyn.inp

@@ -0,0 +1,104 @@
+###################################
+@SET RUN_TYPE MD
+@SET CUTOFF 200
+@SET FUNCTIONAL LDA
+@SET PRINT_LEVEL MEDIUM
+@SET BASIS_SET_FILE_NAME GTH_BASIS_SETS
+@SET BASIS_SET SZV-GTH
+@SET EPS_SCF 1.08E-5
+@SET EPS_LINRES 5.0E-5
+###################################
+&GLOBAL
+  PRINT_LEVEL $PRINT_LEVEL
+  PROJECT second
+  RUN_TYPE $RUN_TYPE
+&END GLOBAL
+
+&FORCE_EVAL
+  METHOD Quickstep
+  &DFT
+    BASIS_SET_FILE_NAME $BASIS_SET_FILE_NAME
+    CHARGE 0
+    POTENTIAL_FILE_NAME POTENTIAL
+    &MGRID
+      CUTOFF $CUTOFF
+      NGRIDS 1
+    &END MGRID
+    &POISSON
+      PERIODIC NONE
+      POISSON_SOLVER ANALYTIC
+    &END POISSON
+    &PRINT
+      &MOMENTS
+        PERIODIC FALSE
+      &END MOMENTS
+    &END PRINT
+    &QS
+      EXTRAPOLATION ASPC
+      EXTRAPOLATION_ORDER 3
+      METHOD GPW
+    &END QS
+    &SCF
+      EPS_SCF $EPS_SCF
+      SCF_GUESS ATOMIC
+      &OT
+        PRECONDITIONER FULL_SINGLE_INVERSE
+      &END OT
+    &END SCF
+    &XC
+      &XC_FUNCTIONAL $FUNCTIONAL
+      &END XC_FUNCTIONAL
+    &END XC
+  &END DFT
+  &PROPERTIES
+    &LINRES
+      EPS $EPS_LINRES
+      EVERY_N_STEP 2
+      MAX_ITER 1000
+      PRECONDITIONER FULL_SINGLE_INVERSE
+      &DCDR
+        &PRINT
+          &APT
+            FILENAME __STD_OUT__
+          &END APT
+        &END PRINT
+      &END DCDR
+      &PRINT
+        &PROGRAM_RUN_INFO
+        &END PROGRAM_RUN_INFO
+      &END PRINT
+    &END LINRES
+  &END PROPERTIES
+  &SUBSYS
+    &CELL
+      ABC [angstrom] 5.0 5.0 5.0
+      PERIODIC NONE
+    &END CELL
+    &COORD
+      O   0.000000    0.000000    0.000000
+      H   0.000000    0.769665   -0.591648
+      H   0.000000   -0.769665   -0.591648
+    &END COORD
+    &KIND DEFAULT
+      BASIS_SET $BASIS_SET
+      POTENTIAL GTH-$FUNCTIONAL
+    &END KIND
+  &END SUBSYS
+&END FORCE_EVAL
+
+&MOTION
+  &MD
+    ENSEMBLE NVT
+    STEPS 6
+    TEMPERATURE 300.0
+    TIMESTEP 0.5
+    &THERMOSTAT
+      &NOSE
+        LENGTH 3
+        MTS 2
+        TIMECON 100.0
+        YOSHIDA 3
+      &END NOSE
+    &END THERMOSTAT
+  &END MD
+&END MOTION