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allowing reftraj also with standard XYZ (not necessarily with timings informations).

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added 1 regtest.


svn-origin-rev: 7414
This commit is contained in:
Teodoro Laino 2008-06-10 09:11:17 +00:00
parent 97d2e7db7f
commit 77ef22f6d0
4 changed files with 139 additions and 1 deletions
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11
src/integrator.F
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@ -1190,6 +1190,7 @@ CONTAINS
CHARACTER(LEN=10) :: AA
INTEGER :: cell_itimes, I, nparticle, &
Nread, stat, trj_itimes
INTEGER, POINTER :: itimes
LOGICAL :: failure, init, my_end
REAL(KIND=dp) :: cell_time, h(3,3), trj_epot, &
trj_time, vol
@ -1231,7 +1232,15 @@ CONTAINS
READ(reftraj_env%info%traj_parser%input_line,FMT="(I8)") nread
CPPostcondition(nread==nparticle,cp_failure_level,routineP,error,failure)
CALL parser_read_line(reftraj_env%info%traj_parser,1,error=error)
READ(reftraj_env%info%traj_parser%input_line,FMT="(T6,I8,T23,F12.3,T41,F20.10)")trj_itimes, trj_time, trj_epot
trj_itimes = HUGE(0)
READ(reftraj_env%info%traj_parser%input_line,FMT="(T6,I8,T23,F12.3,T41,F20.10)",&
ERR=999)trj_itimes, trj_time, trj_epot
999 IF (trj_itimes==HUGE(0)) THEN
CALL get_md_env(md_env, itimes=itimes, error=error)
trj_itimes = itimes
trj_time = 0.0_dp
trj_epot = 0.0_dp
END IF
DO i = 1,nread-1
CALL parser_read_line(reftraj_env%info%traj_parser,1,error=error)
READ(reftraj_env%info%traj_parser%input_line,*) AA,pos(1:3,i)

2
tests/SE/regtest-2/TEST_FILES
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@ -61,3 +61,5 @@ stp3.inp 3
stp4.inp 3
stp5.inp 3
stp6.inp 3
#Reftraj standard XYZ
scan_zn_1w_cp2k.inp 3

97
tests/SE/regtest-2/scan_zn_1w_cp2k.inp Normal file
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@ -0,0 +1,97 @@
&FORCE_EVAL
METHOD QS
&DFT
CHARGE 2
MULTIPLICITY 1
&QS
&SE
&END
METHOD PM6
EXTRAPOLATION ASPC
EXTRAPOLATION_ORDER 3
EPS_DEFAULT 1.0E-12
&END QS
&SCF
EPS_SCF 1.0E-6
MAX_SCF 50
MIXING 0.2
SCF_GUESS atomic
&OUTER_SCF
EPS_SCF 1.0E-6
MAX_SCF 4
&END OUTER_SCF
&OT ON
MINIMIZER DIIS
N_DIIS 7
PRECONDITIONER FULL_SINGLE_INVERSE
&END OT
&PRINT
&RESTART OFF
&END
&RESTART_HISTORY OFF
&END
&END
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&TOPOLOGY
CONNECTIVITY OFF
COORDINATE XYZ
COORD_FILE_NAME ../sample_xyz/ref_geos.xyz
&END TOPOLOGY
&CELL
ABC 15.0 15.0 15.0
UNIT ANGSTROM
&END CELL
&KIND H
BASIS_SET TZV2P-GTH-q1
POTENTIAL GTH-PBE-q1
&END KIND
&KIND O
BASIS_SET TZV2P-GTH-q6
POTENTIAL GTH-PBE-q6
&END KIND
&KIND Zn
BASIS_SET TZV-GTH-q12-confined
POTENTIAL GTH-PBE-q12
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT ZN_1W_SCAN
RUN_TYPE MD
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&MD
STEPS 5
TIMESTEP 0.5
TEMPERATURE 0.0
ENSEMBLE REFTRAJ
&REFTRAJ
TRAJ_FILE_NAME ../sample_xyz/ref_geos.xyz
EVAL_ENERGY_FORCES T
&END
&END
&PRINT
&TRAJECTORY OFF
&END
&VELOCITIES OFF
&END
&FORCES OFF
&END
&RESTART_HISTORY OFF
&END
&RESTART OFF
&END
&END
&END MOTION

30
tests/SE/sample_xyz/ref_geos.xyz Normal file
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@ -0,0 +1,30 @@
4
SCF Done: E(RB+HF-LYP) = -1854.95650847 A.U. after 7 cycles
Zn -0.131039 0.162859 -0.000517
O -1.327159 1.606071 -0.040658
H -2.006335 1.765157 -0.757186
H -1.372897 2.316203 0.635460
4
SCF Done: E(RB+HF-LYP) = -1854.95712406 A.U. after 7 cycles
Zn -0.123081 0.160444 0.007266
O -1.317218 1.601758 -0.032265
H -2.032811 1.775423 -0.780774
H -1.364320 2.312666 0.642874
4
SCF Done: E(RB+HF-LYP) = -1854.95411054 A.U. after 7 cycles
Zn -0.114652 0.158228 0.015654
O -1.307767 1.596856 -0.024212
H -2.059748 1.786677 -0.804271
H -1.355264 2.308528 0.649929
4
SCF Done: E(RB+HF-LYP) = -1854.94859256 A.U. after 7 cycles
Zn -0.105942 0.156084 0.024260
O -1.298693 1.591542 -0.016162
H -2.086785 1.798441 -0.827705
H -1.346010 2.304224 0.656706
4
SCF Done: E(RB+HF-LYP) = -1854.94139453 A.U. after 8 cycles
Zn -0.097004 0.153997 0.032976
O -1.289962 1.585798 -0.007998
H -2.113810 1.810622 -0.851045
H -1.336654 2.299872 0.663168