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Bug fix xTB nonbonded potential, reset regtests (#1593)

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* Bug fix xTB nonbonded potential, reset regtests

* Adjust regtest
This commit is contained in:
Juerg Hutter 2021-07-16 12:54:58 +02:00 • committed by GitHub
parent 3ce8905c5d
commit b423ccd11b
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GPG key ID: 4AEE18F83AFDEB23
2 changed files with 10 additions and 8 deletions
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14
src/xtb_matrices.F
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@ -1314,8 +1314,8 @@ CONTAINS
jatom, jkind, kk, ntype
INTEGER, DIMENSION(3) :: cell
LOGICAL :: do_ewald
REAL(KIND=dp) :: dedf, dr, dx, energy_cutoff, err, lerr, &
rcut
REAL(KIND=dp) :: dedf, dr, dx, energy_cutoff, err, fval, &
lerr, rcut
REAL(KIND=dp), DIMENSION(3) :: fij, rij
TYPE(ewald_environment_type), POINTER :: ewald_env
TYPE(neighbor_list_iterator_p_type), &
@ -1353,11 +1353,13 @@ CONTAINS
dr = SQRT(rij(1)**2 + rij(2)**2 + rij(3)**2)
rcut = SQRT(pot%rcutsq)
IF (dr <= rcut .AND. dr > 1.E-3_dp) THEN
fval = 1.0_dp
IF (ikind == jkind) fval = 0.5_dp
! splines not implemented
enonbonded = enonbonded + ener_pot(pot, dr, energy_cutoff)
enonbonded = enonbonded + fval*ener_pot(pot, dr, energy_cutoff)
IF (atprop%energy) THEN
atprop%atecc(iatom) = atprop%atecc(iatom) + 0.5_dp*ener_pot(pot, dr, energy_cutoff)
atprop%atecc(jatom) = atprop%atecc(jatom) + 0.5_dp*ener_pot(pot, dr, energy_cutoff)
atprop%atecc(iatom) = atprop%atecc(iatom) + 0.5_dp*fval*ener_pot(pot, dr, energy_cutoff)
atprop%atecc(jatom) = atprop%atecc(jatom) + 0.5_dp*fval*ener_pot(pot, dr, energy_cutoff)
END IF
ENDIF
@ -1380,7 +1382,7 @@ CONTAINS
CALL section_vals_val_get(nonbonded_section, "DX", r_val=dx)
CALL section_vals_val_get(nonbonded_section, "ERROR_LIMIT", r_val=lerr)
dedf = evalfd(pot%set(kk)%gp%myid, 1, pot%set(kk)%gp%values, dx, err)
dedf = fval*evalfd(pot%set(kk)%gp%myid, 1, pot%set(kk)%gp%values, dx, err)
IF (ABS(err) > lerr) THEN
WRITE (this_error, "(A,G12.6,A)") "(", err, ")"
WRITE (def_error, "(A,G12.6,A)") "(", lerr, ")"

4
tests/xTB/regtest-1/TEST_FILES
View file

@ -18,6 +18,6 @@ si_geo.inp 1 1.0E-12 -14.55678348
si_kp.inp 1 1.0E-12 -14.75431646565682
h2o_dimer.inp 1 1.0E-12 -11.54506384130837
ghost.inp 1 1.0E-12 -1.03458109975585
ghost_md.inp 1 1.0E-07 -2.072098719
fhpot.inp 1 1.0E-07 -2.071697129
ghost_md.inp 1 1.0E-07 -2.072007677
fhpot.inp 1 1.0E-07 -2.071199300
#EOF