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DFTB/QMMM small bug fix and new coordinates for test examples

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svn-origin-rev: 14530
This commit is contained in:
Jürg Hutter 2014-10-31 11:13:25 +00:00
parent 184866e7fe
commit 8a0bcaf782
3 changed files with 17 additions and 9 deletions
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5
src/qs_dftb_matrices.F
View file

@ -1320,9 +1320,6 @@ CONTAINS
charges_mm(Imp) = qmmm_env%mm_atom_chrg(Imm)
END DO
IF(ewald_type == do_ewald_ewald) THEN
! CALL ewald_evaluate(ewald_env, ewald_pw, cell, atomic_kind_set, particle_set,&
! local_particles, fg_coulomb, vg_coulomb, pv_g ,use_virial=use_virial,&
! charges=fist_nonbond_env%charges, e_coulomb=e_coulomb, error=error)
CALL cp_unimplemented_error(fromWhere=routineP, &
message="Ewald not implemented for DFTB/QMMM", error=error, error_level=cp_fatal_level)
ELSE IF(ewald_type == do_ewald_spme) THEN
@ -1904,6 +1901,7 @@ CONTAINS
CALL ewald_env_get(ewald_env,rcut=rcutoff(1),alpha=alpha,error=error)
rcutoff(2) = 0.025_dp*rcutoff(1)
nkind = SIZE(atomic_kind_set)
iqm = 0
DO ikind=1,nkind
CALL get_atomic_kind(atomic_kind_set(ikind),atom_list=list)
NULLIFY(dftb_kind)
@ -1915,6 +1913,7 @@ CONTAINS
IF (.NOT.defined .OR. natorb < 1) CYCLE
DO i = 1, SIZE(list)
iatom = list(i)
iqm = iqm + 1
CALL build_mm_pot(qpot(iatom),1,eta_a(0),qmmm_env%Potentials,particles_mm,&
qmmm_env%mm_atom_chrg,qmmm_env%mm_atom_index,mm_cell,iatom,rcutoff,particles_qm,error)
CALL build_mm_dpot(mcharge(iatom),1,eta_a(0),qmmm_env%Potentials,particles_mm,&

9
tests/QMMM/DFTB/regtest/TEST_FILES_RESET
View file

@ -1,3 +1,12 @@
#
wdim_scc.inp
wdim_nonscc.inp
# new coordinates
wdim_scc.inp
wdim_nonscc.inp
wdimmc_scc.inp
wdimmc_nonscc.inp
epc_1.inp
epc_2.inp
epc_3.inp
epc_4.inp

12
tests/QMMM/DFTB/sample_pdb/water_2.pdb
View file

@ -1,6 +1,6 @@
ATOM 1 OT TIP3 1 -0.757 -5.616 -7.101 1.00 0.00 WAT O
ATOM 2 HT TIP3 1 -1.206 -5.714 -6.262 1.00 0.00 WAT H
ATOM 3 HT TIP3 1 0.024 -5.102 -6.896 1.00 0.00 WAT H
ATOM 4 OT TIP3 2 -11.317 -2.629 -9.689 1.00 0.00 WAT O
ATOM 5 HT TIP3 2 -11.021 -3.080 -10.480 1.00 0.00 WAT H
ATOM 6 HT TIP3 2 -10.511 -2.355 -9.252 1.00 0.00 WAT H
ATOM 1 OT TIP3 1 11.086 10.660 12.500 1.00 0.00 WAT O
ATOM 2 HT TIP3 1 12.080 10.660 12.500 1.00 0.00 WAT H
ATOM 3 HT TIP3 1 10.829 11.621 12.500 1.00 0.00 WAT H
ATOM 4 OT TIP3 2 13.422 13.700 12.500 1.00 0.00 WAT O
ATOM 5 HT TIP3 2 13.791 14.179 11.710 1.00 0.00 WAT H
ATOM 6 HT TIP3 2 13.791 14.179 13.290 1.00 0.00 WAT H