diff --git a/src/neb_methods.F b/src/neb_methods.F index 6afc9c1ac3..45134f1c06 100644 --- a/src/neb_methods.F +++ b/src/neb_methods.F @@ -32,8 +32,7 @@ MODULE neb_methods USE input_constants, ONLY: band_diis_opt,& band_md_opt,& do_sm - USE input_section_types, ONLY: section_vals_get,& - section_vals_get_subs_vals,& + USE input_section_types, ONLY: section_vals_get_subs_vals,& section_vals_type,& section_vals_val_get USE kinds, ONLY: dp @@ -81,8 +80,8 @@ CONTAINS CHARACTER(len=*), PARAMETER :: routineN = 'neb', & routineP = moduleN//':'//routineN - INTEGER :: handle, i, ierr, irep, iw, & - nrep, output_unit, prep, stat + INTEGER :: handle, i, ierr, iw, nrep, & + output_unit, prep, stat LOGICAL :: failure REAL(KIND=dp), DIMENSION(:, :), POINTER :: coords, vels TYPE(cp_error_type) :: new_error @@ -123,8 +122,6 @@ CONTAINS END IF ! Just one force_env allowed force_env_section => section_vals_get_subs_vals(input,"FORCE_EVAL",error=error) - CALL section_vals_get(force_env_section,n_repetition=irep,error=error) - CPPostcondition(irep==1,cp_failure_level,routineP,error,failure) ! Create Replica Environments IF (output_unit>0) WRITE(output_unit,'(T2,"NEB|",A)')" Replica_env Setup. START" CALL rep_env_create(rep_env, para_env=para_env, input=input,& diff --git a/src/vibrational_analysis.F b/src/vibrational_analysis.F index cdedea8daf..df0f4a0022 100644 --- a/src/vibrational_analysis.F +++ b/src/vibrational_analysis.F @@ -86,8 +86,8 @@ CONTAINS CHARACTER(LEN=1), DIMENSION(3) :: lab = (/"X","Y","Z"/) CHARACTER(LEN=description_length) :: description INTEGER :: handle, i, icoord, icoordm, icoordp, ierr, imap, ip1, ip2, & - iparticle1, iparticle2, iseq, iw, j, k, n_rep, natoms, ncoord, nrep, & - nres, nRotTrM, nvib, output_molden, output_unit, prep, stat + iparticle1, iparticle2, iseq, iw, j, k, natoms, ncoord, nrep, nres, & + nRotTrM, nvib, output_molden, output_unit, prep, stat INTEGER, DIMENSION(:), POINTER :: Clist, Mlist LOGICAL :: calc_intens, & do_mode_tracking, failure, & @@ -136,8 +136,6 @@ CONTAINS END IF ! Just one force_env allowed force_env_section => section_vals_get_subs_vals(input,"FORCE_EVAL",error=error) - CALL section_vals_get(force_env_section,n_repetition=n_rep,error=error) - CPPostcondition(n_rep==1,cp_failure_level,routineP,error,failure) ! Create Replica Environments CALL rep_env_create(rep_env, para_env=para_env, input=input,& nrep=nrep,prep=prep,error=error) diff --git a/tests/NEB/regtest-4/Files/test.1.xyz b/tests/NEB/regtest-4/Files/test.1.xyz new file mode 100644 index 0000000000..d7122fc1e1 --- /dev/null +++ b/tests/NEB/regtest-4/Files/test.1.xyz @@ -0,0 +1,766 @@ +764 +title + O 0.5452667 -0.3260423 -0.1309573 + H 1.0216732 0.3503118 -0.6927247 + H 0.3297549 -1.1288455 -0.6868913 + O 3.3386919 -2.6194429 -0.6746731 + H 4.2550735 -2.9181702 -0.4082008 + H 3.2934303 -2.5299318 -1.6696303 + O 2.2071524 -1.6357466 1.8380059 + H 2.4165771 -1.9562308 0.9141922 + H 2.1490760 -2.4187474 2.4573100 + O 1.9597735 2.8916209 2.6789658 + H 2.5586348 3.1396165 1.9174778 + H 2.2371807 2.0036089 3.0456822 + O -0.1841888 4.5323505 -0.2758712 + H -0.6129253 4.1373515 -1.0883744 + H 0.0434898 3.8027275 0.3689646 + O -1.6441346 0.1063547 -2.4611344 + H -1.2739372 -0.6276242 -1.8917230 + H -1.2048746 0.0853202 -3.3592486 + O 1.7445489 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8.9569654 + F2 4.6117450 5.3576982 5.5462047 + F3 9.4316908 7.1106070 8.0992188 + &END COORD + &END SUBSYS + &END FORCE_EVAL + &FORCE_EVAL + METHOD FIST + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &CHARGE + ATOM F2 + CHARGE 2.0000 + &END CHARGE + &CHARGE + ATOM F3 + CHARGE 3.0000 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atoms O O + EPSILON 78.198 + SIGMA 3.166 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atoms O H + EPSILON 0.0 + SIGMA 3.6705 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atoms H H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atoms F3 O + EPSILON 35.651 + SIGMA 2.6366 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atoms F3 F3 + EPSILON 16.254 + SIGMA 2.2 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atoms F2 F3 + EPSILON 16.254 + SIGMA 2.2 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atoms F3 H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atoms F2 O + EPSILON 35.651 + SIGMA 2.6366 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atoms F2 F2 + EPSILON 16.254 + SIGMA 2.2 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atoms F2 H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON + &EWALD + EWALD_TYPE spme + ALPHA .5 + GMAX 24 + O_SPLINE 6 + &END EWALD + &END POISSON + &END MM + &END FORCE_EVAL + &FORCE_EVAL + METHOD FIST + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &CHARGE + ATOM F2 + CHARGE 3.0000 + &END CHARGE + &CHARGE + ATOM F3 + CHARGE 2.0000 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atoms O O + EPSILON 78.198 + SIGMA 3.166 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atoms O H + EPSILON 0.0 + SIGMA 3.6705 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atoms H H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atoms F3 O + EPSILON 35.651 + SIGMA 2.6366 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atoms F3 F3 + EPSILON 16.254 + SIGMA 2.2 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atoms F2 F3 + EPSILON 16.254 + SIGMA 2.2 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atoms F3 H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atoms F2 O + EPSILON 35.651 + SIGMA 2.6366 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atoms F2 F2 + EPSILON 16.254 + SIGMA 2.2 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atoms F2 H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON + &EWALD + EWALD_TYPE spme + ALPHA .5 + GMAX 24 + O_SPLINE 6 + &END EWALD + &END POISSON + &END MM + &END FORCE_EVAL +&GLOBAL + PRINT_LEVEL LOW + PROJECT NEB_MIXED + RUN_TYPE BAND +&END GLOBAL +&MOTION + &PRINT + &VELOCITIES OFF + &END + &END + &BAND + NPROC_REP 2 + BAND_TYPE IT-NEB + NUMBER_OF_REPLICA 5 + K_SPRING 0.05 + &CONVERGENCE_CONTROL + #MAX_DR 0.01 + MAX_FORCE 0.001 + #RMS_DR 0.02 + RMS_FORCE 0.0005 + &END + ROTATE_FRAMES F + &OPTIMIZE_BAND + &DIIS + MAX_STEPS 1 + MAX_SD_STEPS 10 + &END + &END + &REPLICA + COORD_FILE_NAME Files/test.1.xyz + &END + &REPLICA + COORD_FILE_NAME Files/test.2.xyz + &END + &REPLICA + COORD_FILE_NAME Files/test.3.xyz + &END + &REPLICA + COORD_FILE_NAME Files/test.4.xyz + &END + &REPLICA + COORD_FILE_NAME Files/test.5.xyz + &END + &PROGRAM_RUN_INFO + &END + &CONVERGENCE_INFO + &END + &END BAND +&END MOTION + diff --git a/tests/NEB/regtest-4/TEST_FILES b/tests/NEB/regtest-4/TEST_FILES new file mode 100644 index 0000000000..ab465dea8d --- /dev/null +++ b/tests/NEB/regtest-4/TEST_FILES @@ -0,0 +1,6 @@ +# 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 +# for details see cp2k/tools/do_regtest +NEB-MIXED.inp 10 diff --git a/tests/NEB/regtest-4/TEST_FILES_RESET b/tests/NEB/regtest-4/TEST_FILES_RESET new file mode 100644 index 0000000000..792d600548 --- /dev/null +++ b/tests/NEB/regtest-4/TEST_FILES_RESET @@ -0,0 +1 @@ +# diff --git a/tests/NEB/regtest-4/sample_psf/topo.psf b/tests/NEB/regtest-4/sample_psf/topo.psf new file mode 100644 index 0000000000..b6536e4efd --- /dev/null +++ b/tests/NEB/regtest-4/sample_psf/topo.psf @@ -0,0 +1,997 @@ + PSF + + 1 !NTITLE + CP2K generated DUMP of connectivity + + 764 !NATOM + 1 H2O 1 H2O O O 0.000000 15.9994 0 + 2 H2O 1 H2O H H 0.000000 1.0080 0 + 3 H2O 1 H2O H H 0.000000 1.0080 0 + 4 H2O 2 H2O O O 0.000000 15.9994 0 + 5 H2O 2 H2O H H 0.000000 1.0080 0 + 6 H2O 2 H2O 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'|awk '{print $2}'`) + if ( ${file:e} == 'inp' ) then + echo "This files could be a new input file you don't want to be deleted.. Do you really want it deleted?" + if ( $1 == "-int" ) then + echo "You requested to run the cleaning script interactively! Forget about complains!" + rm -f $file + else + rm -i $file + endif + else + rm -f $file + endif +end +rm -f *.bak diff --git a/tests/QS/regtest-ot-1/TEST_FILES b/tests/QS/regtest-ot-1/TEST_FILES index 33b62656e1..547102beb3 100644 --- a/tests/QS/regtest-ot-1/TEST_FILES +++ b/tests/QS/regtest-ot-1/TEST_FILES @@ -42,5 +42,6 @@ H2O-OT-ASPC-6.inp 1 # Input driven basis set and potential H2O-bs_input.inp 1 # Mode selectiv vibrational analysis and intensities -H2O-VIB-MS-INT-1.inp 21 -H2O-VIB-MS-INT-2.inp 21 +H2O-VIB-MS-INT-1.inp 21 +H2O-VIB-MS-INT-2.inp 21 +vib-mixed.inp 8 diff --git a/tests/QS/regtest-ot-1/vib-mixed.inp b/tests/QS/regtest-ot-1/vib-mixed.inp new file mode 100644 index 0000000000..50bb19da59 --- /dev/null +++ b/tests/QS/regtest-ot-1/vib-mixed.inp @@ -0,0 +1,125 @@ +&MULTIPLE_FORCE_EVALS + FORCE_EVAL_ORDER 2 3 +&END +&FORCE_EVAL + METHOD MIXED + &MIXED + MIXING_TYPE GENMIX + &GENERIC + MIXING_FUNCTION X+Y + VARIABLES X Y + &END GENERIC + GROUP_PARTITION 3 1 + &END + &SUBSYS + &CELL + ABC 5.0 5.0 5.0 + UNIT ANGSTROM + &END CELL + &COORD + O -0.0005010000 1.5173980000 0.0000000000 + H 0.0944820000 0.5534860000 0.0000000000 + H 0.9013420000 1.8476590000 0.0000000000 + &END COORD + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-HCTH120-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-HCTH120-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&FORCE_EVAL + METHOD Quickstep + &DFT + &MGRID + CUTOFF 100 + &END MGRID + &QS + WF_INTERPOLATION ASPC + EXTRAPOLATION_ORDER 3 + &END QS + &SCF + &OUTER_SCF + EPS_SCF 1.E-2 + MAX_SCF 5 + &END OUTER_SCF + SCF_GUESS ATOMIC + MAX_SCF 30 + EPS_SCF 1.E-2 + &OT T + MINIMIZER DIIS + N_DIIS 9 + &END OT + &END SCF + &XC + &XC_FUNCTIONAL HCTH120 + &END XC_FUNCTIONAL + &END XC + POTENTIAL_FILE_NAME ./POTENTIAL + BASIS_SET_FILE_NAME ./BASIS_SET + &END DFT +&END FORCE_EVAL +&FORCE_EVAL + METHOD FIST + &MM + &FORCEFIELD + &NONBONDED + &GENPOT + ATOMS O O + FUNCTION A+B*EXP(-C*X) + VARIABLES X + PARAMETERS A B C + VALUES 0. 0.11 0.749685866 + RCUT 7. + RMIN 0. + RMAX 10. + &END GENPOT + &GENPOT + ATOMS H H + FUNCTION A+B*EXP(-C*X) + VARIABLES X + PARAMETERS A B C + VALUES 0. 0. 0. + RCUT 7. + RMIN 0. + RMAX 10. + &END GENPOT + &GENPOT + ATOMS O H + FUNCTION A+B*EXP(-C*X) + VARIABLES X + PARAMETERS A B C + VALUES 0. 0. 0. + RCUT 7. + RMIN 0. + RMAX 10. + &END GENPOT + &END NONBONDED + &CHARGE + ATOM O + CHARGE 0.0 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.0 + &END CHARGE + &END FORCEFIELD + &POISSON + &EWALD + EWALD_TYPE none + &END EWALD + &END POISSON + &END MM +&END FORCE_EVAL +&GLOBAL + PROJECT w2 + RUN_TYPE VIBRATIONAL_ANALYSIS + PRINT_LEVEL LOW +&END GLOBAL +&VIBRATIONAL_ANALYSIS + NPROC_REP 4 +&END VIBRATIONAL_ANALYSIS + diff --git a/tests/TEST_DIRS b/tests/TEST_DIRS index 686c845709..af4c28d478 100644 --- a/tests/TEST_DIRS +++ b/tests/TEST_DIRS @@ -51,6 +51,7 @@ DFTB/regtest-nonscc SE/regtest QS/regtest-nmr-3 KG/regtest +NEB/regtest-4 NEB/regtest-3 Fist/regtest-8 FE/regtest-1