Fixed a bug of reading VIB_EIGS_FILE_NAME and add test for MD initial…

…ization
cp2k · Feb 21, 2020 · 76d510d · 76d510d
1 parent 26675c8
commit 76d510d
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Showing 5 changed files with 129 additions and 1 deletion.
diff --git a/src/motion/md_util.F b/src/motion/md_util.F
@@ -119,7 +119,7 @@ SUBROUTINE read_vib_eigs_unformatted(md_section, &
       CALL section_vals_val_get(md_section, "INITIAL_VIBRATION%VIB_EIGS_FILE_NAME", &
                                 n_rep_val=n_rep_val)
       IF (n_rep_val > 0) THEN
-         CALL section_vals_val_get(md_section, "VIB_EIGS_FILE_NAME", c_val=filename)
+         CALL section_vals_val_get(md_section, "INITIAL_VIBRATION%VIB_EIGS_FILE_NAME", c_val=filename)
       ELSE
          print_key => section_vals_get_subs_vals(vib_section, "PRINT%CARTESIAN_EIGS")
          filename = cp_print_key_generate_filename(logger, print_key, extension="eig", &

diff --git a/tests/QS/regtest-md-init/TEST_FILES b/tests/QS/regtest-md-init/TEST_FILES
@@ -0,0 +1,10 @@
+# runs are executed in the same order as in this file
+# the second field tells which test should be run in order to compare with the last available output
+# e.g. 0 means do not compare anything, running is enough
+#      1 compares the last total energy in the file
+#      8 compares the first frequency in the last vibration line in the file
+#      for details see cp2k/tools/do_regtest
+# MD inititalization with velocities from vibrational analysis
+mdinit-1-2.inp                                         8      1e-14                    6355.339830
+mdinit-1-3.inp                                        70      1e-01                    7444.751
+#EOF
diff --git a/tests/QS/regtest-md-init/mdinit-1-2.inp b/tests/QS/regtest-md-init/mdinit-1-2.inp
@@ -0,0 +1,56 @@
+&GLOBAL
+  PROJECT mdinit-1-2
+  RUN_TYPE       VIBRATIONAL_ANALYSIS
+  PRINT_LEVEL MEDIUM
+trace f
+&END GLOBAL
+&MOTION
+  &MD
+    ENSEMBLE NVE
+    STEPS 2
+    TIMESTEP 1.0
+    TEMPERATURE 300.0
+  &END MD
+&END MOTION
+&FORCE_EVAL
+  METHOD QS
+  &DFT
+    BASIS_SET_FILE_NAME GTH_BASIS_SETS
+    POTENTIAL_FILE_NAME POTENTIAL
+    &MGRID
+      CUTOFF 120
+    &END MGRID
+    &QS
+      METHOD GPW
+      EPS_DEFAULT 1.0E-9
+    &END QS
+    &SCF
+      SCF_GUESS ATOMIC
+    &END SCF
+    &XC
+      &XC_FUNCTIONAL Pade
+      &END XC_FUNCTIONAL
+    &END XC
+  &END DFT
+  &SUBSYS
+    &CELL
+      ABC 15 4 4
+    &END CELL
+    &COORD
+    O   0.000000    0.000000   -0.065587
+    H   0.000000   -0.757136    0.520545
+    H   0.000000    0.757136    0.520545
+    O   1.000000    0.000000   -0.065587
+    H   1.000000   -0.757136    0.520545
+    H   1.000000    0.757136    0.520545
+    &END COORD
+    &KIND H
+      BASIS_SET dZVp-GTH
+      POTENTIAL GTH-PADE-q1
+    &END KIND
+    &KIND O
+      BASIS_SET dZVp-GTH
+      POTENTIAL GTH-PADE-q6
+    &END KIND
+  &END SUBSYS
+&END FORCE_EVAL
diff --git a/tests/QS/regtest-md-init/mdinit-1-3.inp b/tests/QS/regtest-md-init/mdinit-1-3.inp
@@ -0,0 +1,61 @@
+&GLOBAL
+  PROJECT mdinit-1-3
+  RUN_TYPE MD
+  PRINT_LEVEL MEDIUM
+trace f
+&END GLOBAL
+&MOTION
+  &MD
+    ENSEMBLE NVE
+    STEPS 2
+    TIMESTEP 0.5
+    TEMPERATURE 100
+    INITIALIZATION_METHOD VIBRATIONAL 
+    &INITIAL_VIBRATION
+      VIB_EIGS_FILE_NAME mdinit-1-2-VIBRATIONS-1.eig
+      PHASE 0.1
+    &END INITIAL_VIBRATION
+  &END MD
+&END MOTION
+&FORCE_EVAL
+  METHOD QS
+  &DFT
+    BASIS_SET_FILE_NAME GTH_BASIS_SETS
+    POTENTIAL_FILE_NAME POTENTIAL
+    &MGRID
+      CUTOFF 120
+    &END MGRID
+    &QS
+      METHOD GPW
+      EPS_DEFAULT 1.0E-5
+    &END QS
+    &SCF
+      SCF_GUESS ATOMIC
+    &END SCF
+    &XC
+      &XC_FUNCTIONAL Pade
+      &END XC_FUNCTIONAL
+    &END XC
+  &END DFT
+  &SUBSYS
+    &CELL
+      ABC 15 4 4
+    &END CELL
+    &COORD
+    O   0.000000    0.000000   -0.065587
+    H   0.000000   -0.757136    0.520545
+    H   0.000000    0.757136    0.520545
+    O   1.000000    0.000000   -0.065587
+    H   1.000000   -0.757136    0.520545
+    H   1.000000    0.757136    0.520545
+    &END COORD
+    &KIND H
+      BASIS_SET dZVp-GTH
+      POTENTIAL GTH-PADE-q1
+    &END KIND
+    &KIND O
+      BASIS_SET dZVp-GTH
+      POTENTIAL GTH-PADE-q6
+    &END KIND
+  &END SUBSYS
+&END FORCE_EVAL
diff --git a/tests/TEST_DIRS b/tests/TEST_DIRS
@@ -3,6 +3,7 @@
 # Directories have been reordered according the execution time needed for a gfortran pdbg run using 2 MPI tasks
 # in case a new directory is added just add it at the top of the list..
 # the order will be regularly checked and modified...
+QS/regtest-md-init
 QS/regtest-corr_dipm
 QS/regtest-admm-gapw                                        libint
 QS/regtest-rs-dhft                                          libint