diff --git a/data/nonscc/bb b/data/DFTB/nonscc/bb similarity index 100% rename from data/nonscc/bb rename to data/DFTB/nonscc/bb diff --git a/data/nonscc/bc b/data/DFTB/nonscc/bc similarity index 100% rename from data/nonscc/bc rename to data/DFTB/nonscc/bc diff --git a/data/nonscc/bh b/data/DFTB/nonscc/bh similarity index 100% rename from data/nonscc/bh rename to data/DFTB/nonscc/bh diff --git a/data/nonscc/bn b/data/DFTB/nonscc/bn similarity index 100% rename from data/nonscc/bn rename to data/DFTB/nonscc/bn diff --git a/data/nonscc/cb b/data/DFTB/nonscc/cb similarity index 100% rename from data/nonscc/cb rename to data/DFTB/nonscc/cb diff --git a/data/nonscc/cc b/data/DFTB/nonscc/cc similarity index 100% rename from data/nonscc/cc rename to data/DFTB/nonscc/cc diff --git a/data/nonscc/cf b/data/DFTB/nonscc/cf similarity index 100% rename from data/nonscc/cf rename to data/DFTB/nonscc/cf diff --git a/data/nonscc/ch b/data/DFTB/nonscc/ch similarity index 100% rename from data/nonscc/ch rename to data/DFTB/nonscc/ch diff --git a/data/nonscc/clcl_exp b/data/DFTB/nonscc/clcl_exp similarity index 100% rename from data/nonscc/clcl_exp rename to data/DFTB/nonscc/clcl_exp diff --git a/data/nonscc/clk_exp b/data/DFTB/nonscc/clk_exp similarity index 100% rename from data/nonscc/clk_exp rename to data/DFTB/nonscc/clk_exp diff --git a/data/nonscc/clli_exp b/data/DFTB/nonscc/clli_exp similarity index 100% rename from data/nonscc/clli_exp rename to data/DFTB/nonscc/clli_exp diff --git a/data/nonscc/clna_exp b/data/DFTB/nonscc/clna_exp similarity index 100% rename from data/nonscc/clna_exp rename to data/DFTB/nonscc/clna_exp diff --git a/data/nonscc/cn b/data/DFTB/nonscc/cn similarity index 100% rename from data/nonscc/cn rename to data/DFTB/nonscc/cn diff --git a/data/nonscc/co b/data/DFTB/nonscc/co similarity index 100% rename from data/nonscc/co rename to data/DFTB/nonscc/co diff --git a/data/nonscc/csc b/data/DFTB/nonscc/csc similarity index 100% rename from data/nonscc/csc rename to data/DFTB/nonscc/csc diff --git a/data/nonscc/csi b/data/DFTB/nonscc/csi similarity index 100% rename from data/nonscc/csi rename to data/DFTB/nonscc/csi diff --git a/data/nonscc/fc b/data/DFTB/nonscc/fc similarity index 100% rename from data/nonscc/fc rename to data/DFTB/nonscc/fc diff --git a/data/nonscc/ff b/data/DFTB/nonscc/ff similarity index 100% rename from data/nonscc/ff rename to data/DFTB/nonscc/ff diff --git a/data/nonscc/fh b/data/DFTB/nonscc/fh similarity index 100% rename from data/nonscc/fh rename to data/DFTB/nonscc/fh diff --git a/data/nonscc/hb b/data/DFTB/nonscc/hb similarity index 100% rename from data/nonscc/hb rename to data/DFTB/nonscc/hb diff --git a/data/nonscc/hh b/data/DFTB/nonscc/hh similarity index 100% rename from data/nonscc/hh rename to data/DFTB/nonscc/hh diff --git a/data/nonscc/hh0 b/data/DFTB/nonscc/hh0 similarity index 100% rename from data/nonscc/hh0 rename to data/DFTB/nonscc/hh0 diff --git a/data/nonscc/kcl_exp b/data/DFTB/nonscc/kcl_exp similarity index 100% rename from data/nonscc/kcl_exp rename to data/DFTB/nonscc/kcl_exp diff --git a/data/nonscc/kk_exp b/data/DFTB/nonscc/kk_exp similarity index 100% rename from data/nonscc/kk_exp rename to data/DFTB/nonscc/kk_exp diff --git a/data/nonscc/licl_exp b/data/DFTB/nonscc/licl_exp similarity index 100% rename from data/nonscc/licl_exp rename to data/DFTB/nonscc/licl_exp diff --git a/data/nonscc/lili_exp b/data/DFTB/nonscc/lili_exp similarity index 100% rename from data/nonscc/lili_exp rename to data/DFTB/nonscc/lili_exp diff --git a/data/nonscc/momo b/data/DFTB/nonscc/momo similarity index 100% rename from data/nonscc/momo rename to data/DFTB/nonscc/momo diff --git a/data/nonscc/mos b/data/DFTB/nonscc/mos similarity index 100% rename from data/nonscc/mos rename to data/DFTB/nonscc/mos diff --git a/data/nonscc/nacl_exp b/data/DFTB/nonscc/nacl_exp similarity index 100% rename from data/nonscc/nacl_exp rename to data/DFTB/nonscc/nacl_exp diff --git a/data/nonscc/nana_exp b/data/DFTB/nonscc/nana_exp similarity index 100% rename from data/nonscc/nana_exp rename to data/DFTB/nonscc/nana_exp diff --git a/data/nonscc/nb b/data/DFTB/nonscc/nb similarity index 100% rename from data/nonscc/nb rename to data/DFTB/nonscc/nb diff --git a/data/nonscc/nbnb b/data/DFTB/nonscc/nbnb similarity index 100% rename from data/nonscc/nbnb rename to data/DFTB/nonscc/nbnb diff --git a/data/nonscc/nbs b/data/DFTB/nonscc/nbs similarity index 100% rename from data/nonscc/nbs rename to data/DFTB/nonscc/nbs diff --git a/data/nonscc/nc b/data/DFTB/nonscc/nc similarity index 100% rename from data/nonscc/nc rename to data/DFTB/nonscc/nc diff --git a/data/nonscc/nh b/data/DFTB/nonscc/nh similarity index 100% rename from data/nonscc/nh rename to data/DFTB/nonscc/nh diff --git a/data/nonscc/nn b/data/DFTB/nonscc/nn similarity index 100% rename from data/nonscc/nn rename to data/DFTB/nonscc/nn diff --git a/data/nonscc/no b/data/DFTB/nonscc/no similarity index 100% rename from data/nonscc/no rename to data/DFTB/nonscc/no diff --git a/data/nonscc/nonscc_parameter b/data/DFTB/nonscc/nonscc_parameter similarity index 100% rename from data/nonscc/nonscc_parameter rename to data/DFTB/nonscc/nonscc_parameter diff --git a/data/nonscc/nsc b/data/DFTB/nonscc/nsc similarity index 100% rename from data/nonscc/nsc rename to data/DFTB/nonscc/nsc diff --git a/data/nonscc/nsi b/data/DFTB/nonscc/nsi similarity index 100% rename from data/nonscc/nsi rename to data/DFTB/nonscc/nsi diff --git a/data/nonscc/oc b/data/DFTB/nonscc/oc similarity index 100% rename from data/nonscc/oc rename to data/DFTB/nonscc/oc diff --git a/data/nonscc/oh b/data/DFTB/nonscc/oh similarity index 100% rename from data/nonscc/oh rename to data/DFTB/nonscc/oh diff --git a/data/nonscc/on b/data/DFTB/nonscc/on similarity index 100% rename from data/nonscc/on rename to data/DFTB/nonscc/on diff --git a/data/nonscc/oo b/data/DFTB/nonscc/oo similarity index 100% rename from data/nonscc/oo rename to data/DFTB/nonscc/oo diff --git a/data/nonscc/osi b/data/DFTB/nonscc/osi similarity index 100% rename from data/nonscc/osi rename to data/DFTB/nonscc/osi diff --git a/data/nonscc/osi-d b/data/DFTB/nonscc/osi-d similarity index 100% rename from data/nonscc/osi-d rename to data/DFTB/nonscc/osi-d diff --git a/data/nonscc/pp b/data/DFTB/nonscc/pp similarity index 100% rename from data/nonscc/pp rename to data/DFTB/nonscc/pp diff --git a/data/nonscc/scc b/data/DFTB/nonscc/scc similarity index 100% rename from data/nonscc/scc rename to data/DFTB/nonscc/scc diff --git a/data/nonscc/scn b/data/DFTB/nonscc/scn similarity index 100% rename from data/nonscc/scn rename to data/DFTB/nonscc/scn diff --git a/data/nonscc/scsc b/data/DFTB/nonscc/scsc similarity index 100% rename from data/nonscc/scsc rename to data/DFTB/nonscc/scsc diff --git a/data/nonscc/sic b/data/DFTB/nonscc/sic similarity index 100% rename from data/nonscc/sic rename to data/DFTB/nonscc/sic diff --git a/data/nonscc/sih b/data/DFTB/nonscc/sih similarity index 100% rename from data/nonscc/sih rename to data/DFTB/nonscc/sih diff --git a/data/nonscc/sih-d b/data/DFTB/nonscc/sih-d similarity index 100% rename from data/nonscc/sih-d rename to data/DFTB/nonscc/sih-d diff --git a/data/nonscc/sin b/data/DFTB/nonscc/sin similarity index 100% rename from data/nonscc/sin rename to data/DFTB/nonscc/sin diff --git a/data/nonscc/sio b/data/DFTB/nonscc/sio similarity index 100% rename from data/nonscc/sio rename to data/DFTB/nonscc/sio diff --git a/data/nonscc/sio-d b/data/DFTB/nonscc/sio-d similarity index 100% rename from data/nonscc/sio-d rename to data/DFTB/nonscc/sio-d diff --git a/data/nonscc/sisi b/data/DFTB/nonscc/sisi similarity index 100% rename from data/nonscc/sisi rename to data/DFTB/nonscc/sisi diff --git a/data/nonscc/sisi-d b/data/DFTB/nonscc/sisi-d similarity index 100% rename from data/nonscc/sisi-d rename to data/DFTB/nonscc/sisi-d diff --git a/data/nonscc/smo b/data/DFTB/nonscc/smo similarity index 100% rename from data/nonscc/smo rename to data/DFTB/nonscc/smo diff --git a/data/nonscc/snb b/data/DFTB/nonscc/snb similarity index 100% rename from data/nonscc/snb rename to data/DFTB/nonscc/snb diff --git a/data/nonscc/ss b/data/DFTB/nonscc/ss similarity index 100% rename from data/nonscc/ss rename to data/DFTB/nonscc/ss diff --git a/data/scc/cc.spl b/data/DFTB/scc/cc.spl similarity index 100% rename from data/scc/cc.spl rename to data/DFTB/scc/cc.spl diff --git a/data/scc/ch.spl b/data/DFTB/scc/ch.spl similarity index 100% rename from data/scc/ch.spl rename to data/DFTB/scc/ch.spl diff --git a/data/scc/cn.spl b/data/DFTB/scc/cn.spl similarity index 100% rename from data/scc/cn.spl rename to data/DFTB/scc/cn.spl diff --git a/data/scc/co.spl b/data/DFTB/scc/co.spl similarity index 100% rename from data/scc/co.spl rename to data/DFTB/scc/co.spl diff --git a/data/scc/cp.spl b/data/DFTB/scc/cp.spl similarity index 100% rename from data/scc/cp.spl rename to data/DFTB/scc/cp.spl diff --git a/data/scc/cs.spl b/data/DFTB/scc/cs.spl similarity index 100% rename from data/scc/cs.spl rename to data/DFTB/scc/cs.spl diff --git a/data/scc/czn.spl b/data/DFTB/scc/czn.spl similarity index 100% rename from data/scc/czn.spl rename to data/DFTB/scc/czn.spl diff --git a/data/scc/hc.spl b/data/DFTB/scc/hc.spl similarity index 100% rename from data/scc/hc.spl rename to data/DFTB/scc/hc.spl diff --git a/data/scc/hh.spl b/data/DFTB/scc/hh.spl similarity index 100% rename from data/scc/hh.spl rename to data/DFTB/scc/hh.spl diff --git a/data/scc/hn.spl b/data/DFTB/scc/hn.spl similarity index 100% rename from data/scc/hn.spl rename to data/DFTB/scc/hn.spl diff --git a/data/scc/ho.spl b/data/DFTB/scc/ho.spl similarity index 100% rename from data/scc/ho.spl rename to data/DFTB/scc/ho.spl diff --git a/data/scc/hp.spl b/data/DFTB/scc/hp.spl similarity index 100% rename from data/scc/hp.spl rename to data/DFTB/scc/hp.spl diff --git a/data/scc/hs.spl b/data/DFTB/scc/hs.spl similarity index 100% rename from data/scc/hs.spl rename to data/DFTB/scc/hs.spl diff --git a/data/scc/hzn.spl b/data/DFTB/scc/hzn.spl similarity index 100% rename from data/scc/hzn.spl rename to data/DFTB/scc/hzn.spl diff --git a/data/scc/nc.spl b/data/DFTB/scc/nc.spl similarity index 100% rename from data/scc/nc.spl rename to data/DFTB/scc/nc.spl diff --git a/data/scc/nh.spl b/data/DFTB/scc/nh.spl similarity index 100% rename from data/scc/nh.spl rename to data/DFTB/scc/nh.spl diff --git a/data/scc/nn.spl b/data/DFTB/scc/nn.spl similarity index 100% rename from data/scc/nn.spl rename to data/DFTB/scc/nn.spl diff --git a/data/scc/no.spl b/data/DFTB/scc/no.spl similarity index 100% rename from data/scc/no.spl rename to data/DFTB/scc/no.spl diff --git a/data/scc/np.spl b/data/DFTB/scc/np.spl similarity index 100% rename from data/scc/np.spl rename to data/DFTB/scc/np.spl diff --git a/data/scc/ns.spl b/data/DFTB/scc/ns.spl similarity index 100% rename from data/scc/ns.spl rename to data/DFTB/scc/ns.spl diff --git a/data/scc/nzn.spl b/data/DFTB/scc/nzn.spl similarity index 100% rename from data/scc/nzn.spl rename to data/DFTB/scc/nzn.spl diff --git a/data/scc/oc.spl b/data/DFTB/scc/oc.spl similarity index 100% rename from data/scc/oc.spl rename to data/DFTB/scc/oc.spl diff --git a/data/scc/oh.spl b/data/DFTB/scc/oh.spl similarity index 100% rename from data/scc/oh.spl rename to data/DFTB/scc/oh.spl diff --git a/data/scc/on.spl b/data/DFTB/scc/on.spl similarity index 100% rename from data/scc/on.spl rename to data/DFTB/scc/on.spl diff --git a/data/scc/oo.spl b/data/DFTB/scc/oo.spl similarity index 100% rename from data/scc/oo.spl rename to data/DFTB/scc/oo.spl diff --git a/data/scc/op.spl b/data/DFTB/scc/op.spl similarity index 100% rename from data/scc/op.spl rename to data/DFTB/scc/op.spl diff --git a/data/scc/os.spl b/data/DFTB/scc/os.spl similarity index 100% rename from data/scc/os.spl rename to data/DFTB/scc/os.spl diff --git a/data/scc/ozn.spl b/data/DFTB/scc/ozn.spl similarity index 100% rename from data/scc/ozn.spl rename to data/DFTB/scc/ozn.spl diff --git a/data/scc/pc.spl b/data/DFTB/scc/pc.spl similarity index 100% rename from data/scc/pc.spl rename to data/DFTB/scc/pc.spl diff --git a/data/scc/ph.spl b/data/DFTB/scc/ph.spl similarity index 100% rename from data/scc/ph.spl rename to data/DFTB/scc/ph.spl diff --git a/data/scc/pn.spl b/data/DFTB/scc/pn.spl similarity index 100% rename from data/scc/pn.spl rename to data/DFTB/scc/pn.spl diff --git a/data/scc/po.spl b/data/DFTB/scc/po.spl similarity index 100% rename from data/scc/po.spl rename to data/DFTB/scc/po.spl diff --git a/data/scc/pp.spl b/data/DFTB/scc/pp.spl similarity index 100% rename from data/scc/pp.spl rename to data/DFTB/scc/pp.spl diff --git a/data/scc/ps.spl b/data/DFTB/scc/ps.spl similarity index 100% rename from data/scc/ps.spl rename to data/DFTB/scc/ps.spl diff --git a/data/scc/sc.spl b/data/DFTB/scc/sc.spl similarity index 100% rename from data/scc/sc.spl rename to data/DFTB/scc/sc.spl diff --git a/data/scc/scc_parameter b/data/DFTB/scc/scc_parameter similarity index 100% rename from data/scc/scc_parameter rename to data/DFTB/scc/scc_parameter diff --git a/data/scc/sh.spl b/data/DFTB/scc/sh.spl similarity index 100% rename from data/scc/sh.spl rename to data/DFTB/scc/sh.spl diff --git a/data/scc/sn.spl b/data/DFTB/scc/sn.spl similarity index 100% rename from data/scc/sn.spl rename to data/DFTB/scc/sn.spl diff --git a/data/scc/so.spl b/data/DFTB/scc/so.spl similarity index 100% rename from data/scc/so.spl rename to data/DFTB/scc/so.spl diff --git a/data/scc/sp.spl b/data/DFTB/scc/sp.spl similarity index 100% rename from data/scc/sp.spl rename to data/DFTB/scc/sp.spl diff --git a/data/scc/ss.spl b/data/DFTB/scc/ss.spl similarity index 100% rename from data/scc/ss.spl rename to data/DFTB/scc/ss.spl diff --git a/data/scc/szn.spl b/data/DFTB/scc/szn.spl similarity index 100% rename from data/scc/szn.spl rename to data/DFTB/scc/szn.spl diff --git a/data/scc/uff_table b/data/DFTB/scc/uff_table similarity index 100% rename from data/scc/uff_table rename to data/DFTB/scc/uff_table diff --git a/data/scc/znc.spl b/data/DFTB/scc/znc.spl similarity index 100% rename from data/scc/znc.spl rename to data/DFTB/scc/znc.spl diff --git a/data/scc/znh.spl b/data/DFTB/scc/znh.spl similarity index 100% rename from data/scc/znh.spl rename to data/DFTB/scc/znh.spl diff --git a/data/scc/znn.spl b/data/DFTB/scc/znn.spl similarity index 100% rename from data/scc/znn.spl rename to data/DFTB/scc/znn.spl diff --git a/data/scc/zno.spl b/data/DFTB/scc/zno.spl similarity index 100% rename from data/scc/zno.spl rename to data/DFTB/scc/zno.spl diff --git a/data/scc/zns.spl b/data/DFTB/scc/zns.spl similarity index 100% rename from data/scc/zns.spl rename to data/DFTB/scc/zns.spl diff --git a/data/scc/znzn.spl b/data/DFTB/scc/znzn.spl similarity index 100% rename from data/scc/znzn.spl rename to data/DFTB/scc/znzn.spl diff --git a/data/uff_table b/data/DFTB/uff_table similarity index 100% rename from data/uff_table rename to data/DFTB/uff_table diff --git a/data/nm12_parameters.xml b/data/nm12_parameters.xml old mode 100755 new mode 100644 diff --git a/tests/DFTB/regtest-nonscc/MoS.inp b/tests/DFTB/regtest-nonscc/MoS.inp index cc0db5d2b0..ea3a866c0b 100644 --- a/tests/DFTB/regtest-nonscc/MoS.inp +++ b/tests/DFTB/regtest-nonscc/MoS.inp @@ -1,9 +1,9 @@ -#CPQA INCLUDE ../../../data/nonscc/nonscc_parameter +#CPQA INCLUDE ../../../data/DFTB/nonscc/nonscc_parameter #CPQA INCLUDE ../../../data/uff_table -#CPQA INCLUDE ../../../data/nonscc/mos -#CPQA INCLUDE ../../../data/nonscc/momo -#CPQA INCLUDE ../../../data/nonscc/smo -#CPQA INCLUDE ../../../data/nonscc/ss +#CPQA INCLUDE ../../../data/DFTB/nonscc/mos +#CPQA INCLUDE ../../../data/DFTB/nonscc/momo +#CPQA INCLUDE ../../../data/DFTB/nonscc/smo +#CPQA INCLUDE ../../../data/DFTB/nonscc/ss &FORCE_EVAL &DFT &QS @@ -13,7 +13,7 @@ DISPERSION T ORTHOGONAL_BASIS F &PARAMETER - PARAM_FILE_PATH ../../../data/nonscc + PARAM_FILE_PATH ../../../data/DFTB/nonscc SK_FILE Mo Mo momo SK_FILE Mo S mos SK_FILE S Mo smo diff --git a/tests/DFTB/regtest-nonscc/MoS_atprop.inp b/tests/DFTB/regtest-nonscc/MoS_atprop.inp index 1548f42c40..745c46bc26 100644 --- a/tests/DFTB/regtest-nonscc/MoS_atprop.inp +++ b/tests/DFTB/regtest-nonscc/MoS_atprop.inp @@ -12,7 +12,7 @@ DISPERSION T ORTHOGONAL_BASIS F &PARAMETER - PARAM_FILE_PATH ../../../data/nonscc + PARAM_FILE_PATH ../../../data/DFTB/nonscc SK_FILE Mo Mo momo SK_FILE Mo S mos SK_FILE S Mo smo diff --git a/tests/DFTB/regtest-nonscc/ch2o-1.inp b/tests/DFTB/regtest-nonscc/ch2o-1.inp index 4836f28805..ad2752f2c0 100644 --- a/tests/DFTB/regtest-nonscc/ch2o-1.inp +++ b/tests/DFTB/regtest-nonscc/ch2o-1.inp @@ -1,12 +1,12 @@ -#CPQA INCLUDE ../../../data/nonscc/nonscc_parameter +#CPQA INCLUDE ../../../data/DFTB/nonscc/nonscc_parameter #CPQA INCLUDE ../../../data/uff_table -#CPQA INCLUDE ../../../data/nonscc/oo -#CPQA INCLUDE ../../../data/nonscc/oc -#CPQA INCLUDE ../../../data/nonscc/oh -#CPQA INCLUDE ../../../data/nonscc/co -#CPQA INCLUDE ../../../data/nonscc/cc -#CPQA INCLUDE ../../../data/nonscc/ch -#CPQA INCLUDE ../../../data/nonscc/hh +#CPQA INCLUDE ../../../data/DFTB/nonscc/oo +#CPQA INCLUDE ../../../data/DFTB/nonscc/oc +#CPQA INCLUDE ../../../data/DFTB/nonscc/oh +#CPQA INCLUDE ../../../data/DFTB/nonscc/co +#CPQA INCLUDE ../../../data/DFTB/nonscc/cc +#CPQA INCLUDE ../../../data/DFTB/nonscc/ch +#CPQA INCLUDE ../../../data/DFTB/nonscc/hh &FORCE_EVAL &DFT &QS @@ -16,7 +16,7 @@ DISPERSION F ORTHOGONAL_BASIS F &PARAMETER - PARAM_FILE_PATH ../../../data/nonscc + PARAM_FILE_PATH ../../../data/DFTB/nonscc PARAM_FILE_NAME nonscc_parameter UFF_FORCE_FIELD ../../../data/uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-nonscc/ch2o-2.inp b/tests/DFTB/regtest-nonscc/ch2o-2.inp index f134cf7a65..d527d1647b 100644 --- a/tests/DFTB/regtest-nonscc/ch2o-2.inp +++ b/tests/DFTB/regtest-nonscc/ch2o-2.inp @@ -1,12 +1,12 @@ -#CPQA INCLUDE ../../../data/nonscc/nonscc_parameter +#CPQA INCLUDE ../../../data/DFTB/nonscc/nonscc_parameter #CPQA INCLUDE ../../../data/uff_table -#CPQA INCLUDE ../../../data/nonscc/oo -#CPQA INCLUDE ../../../data/nonscc/oc -#CPQA INCLUDE ../../../data/nonscc/oh -#CPQA INCLUDE ../../../data/nonscc/co -#CPQA INCLUDE ../../../data/nonscc/cc -#CPQA INCLUDE ../../../data/nonscc/ch -#CPQA INCLUDE ../../../data/nonscc/hh +#CPQA INCLUDE ../../../data/DFTB/nonscc/oo +#CPQA INCLUDE ../../../data/DFTB/nonscc/oc +#CPQA INCLUDE ../../../data/DFTB/nonscc/oh +#CPQA INCLUDE ../../../data/DFTB/nonscc/co +#CPQA INCLUDE ../../../data/DFTB/nonscc/cc +#CPQA INCLUDE ../../../data/DFTB/nonscc/ch +#CPQA INCLUDE ../../../data/DFTB/nonscc/hh &FORCE_EVAL &DFT &QS @@ -16,7 +16,7 @@ DISPERSION F ORTHOGONAL_BASIS F &PARAMETER - PARAM_FILE_PATH ../../../data/nonscc + PARAM_FILE_PATH ../../../data/DFTB/nonscc PARAM_FILE_NAME nonscc_parameter UFF_FORCE_FIELD ../../../data/uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-nonscc/ch2o-3.inp b/tests/DFTB/regtest-nonscc/ch2o-3.inp index 15b0cb767f..d29dec02a1 100644 --- a/tests/DFTB/regtest-nonscc/ch2o-3.inp +++ b/tests/DFTB/regtest-nonscc/ch2o-3.inp @@ -1,12 +1,12 @@ -#CPQA INCLUDE ../../../data/nonscc/nonscc_parameter +#CPQA INCLUDE ../../../data/DFTB/nonscc/nonscc_parameter #CPQA INCLUDE ../../../data/uff_table -#CPQA INCLUDE ../../../data/nonscc/oo -#CPQA INCLUDE ../../../data/nonscc/oc -#CPQA INCLUDE ../../../data/nonscc/oh -#CPQA INCLUDE ../../../data/nonscc/co -#CPQA INCLUDE ../../../data/nonscc/cc -#CPQA INCLUDE ../../../data/nonscc/ch -#CPQA INCLUDE ../../../data/nonscc/hh +#CPQA INCLUDE ../../../data/DFTB/nonscc/oo +#CPQA INCLUDE ../../../data/DFTB/nonscc/oc +#CPQA INCLUDE ../../../data/DFTB/nonscc/oh +#CPQA INCLUDE ../../../data/DFTB/nonscc/co +#CPQA INCLUDE ../../../data/DFTB/nonscc/cc +#CPQA INCLUDE ../../../data/DFTB/nonscc/ch +#CPQA INCLUDE ../../../data/DFTB/nonscc/hh &FORCE_EVAL &DFT &QS @@ -16,7 +16,7 @@ DISPERSION T ORTHOGONAL_BASIS F &PARAMETER - PARAM_FILE_PATH ../../../data/nonscc + PARAM_FILE_PATH ../../../data/DFTB/nonscc PARAM_FILE_NAME nonscc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-nonscc/ch2o-r.inp b/tests/DFTB/regtest-nonscc/ch2o-r.inp index 8cc754f3f5..2fee0cd40a 100644 --- a/tests/DFTB/regtest-nonscc/ch2o-r.inp +++ b/tests/DFTB/regtest-nonscc/ch2o-r.inp @@ -1,13 +1,13 @@ #CPQA DEPENDS ch2o-3.inp -#CPQA INCLUDE ../../../data/nonscc/nonscc_parameter +#CPQA INCLUDE ../../../data/DFTB/nonscc/nonscc_parameter #CPQA INCLUDE ../../../data/uff_table -#CPQA INCLUDE ../../../data/nonscc/oo -#CPQA INCLUDE ../../../data/nonscc/oc -#CPQA INCLUDE ../../../data/nonscc/oh -#CPQA INCLUDE ../../../data/nonscc/co -#CPQA INCLUDE ../../../data/nonscc/cc -#CPQA INCLUDE ../../../data/nonscc/ch -#CPQA INCLUDE ../../../data/nonscc/hh +#CPQA INCLUDE ../../../data/DFTB/nonscc/oo +#CPQA INCLUDE ../../../data/DFTB/nonscc/oc +#CPQA INCLUDE ../../../data/DFTB/nonscc/oh +#CPQA INCLUDE ../../../data/DFTB/nonscc/co +#CPQA INCLUDE ../../../data/DFTB/nonscc/cc +#CPQA INCLUDE ../../../data/DFTB/nonscc/ch +#CPQA INCLUDE ../../../data/DFTB/nonscc/hh &FORCE_EVAL &DFT RESTART_FILE_NAME RESTART-ch2o-3 @@ -18,7 +18,7 @@ DISPERSION T ORTHOGONAL_BASIS F &PARAMETER - PARAM_FILE_PATH ../../../data/nonscc + PARAM_FILE_PATH ../../../data/DFTB/nonscc PARAM_FILE_NAME nonscc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-nonscc/ch2o_atprop.inp b/tests/DFTB/regtest-nonscc/ch2o_atprop.inp index 9acd904258..610e3d9c54 100644 --- a/tests/DFTB/regtest-nonscc/ch2o_atprop.inp +++ b/tests/DFTB/regtest-nonscc/ch2o_atprop.inp @@ -12,7 +12,7 @@ DISPERSION T ORTHOGONAL_BASIS F &PARAMETER - PARAM_FILE_PATH ../../../data/nonscc + PARAM_FILE_PATH ../../../data/DFTB/nonscc PARAM_FILE_NAME nonscc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-nonscc/co2_1.inp b/tests/DFTB/regtest-nonscc/co2_1.inp index d53178af12..2782272a9b 100644 --- a/tests/DFTB/regtest-nonscc/co2_1.inp +++ b/tests/DFTB/regtest-nonscc/co2_1.inp @@ -1,6 +1,6 @@ -#CPQA INCLUDE ../../../data/nonscc/nonscc_parameter +#CPQA INCLUDE ../../../data/DFTB/nonscc/nonscc_parameter #CPQA INCLUDE ../../../data/uff_table -#CPQA INCLUDE ../../../data/nonscc/hh +#CPQA INCLUDE ../../../data/DFTB/nonscc/hh &FORCE_EVAL &DFT &QS @@ -8,7 +8,7 @@ &DFTB SELF_CONSISTENT F &PARAMETER - PARAM_FILE_PATH ../../../data/nonscc + PARAM_FILE_PATH ../../../data/DFTB/nonscc SK_FILE O O oo SK_FILE C C cc SK_FILE C O co diff --git a/tests/DFTB/regtest-nonscc/co2_2.inp b/tests/DFTB/regtest-nonscc/co2_2.inp index 2b16bce22b..5b69c34261 100644 --- a/tests/DFTB/regtest-nonscc/co2_2.inp +++ b/tests/DFTB/regtest-nonscc/co2_2.inp @@ -1,6 +1,6 @@ -#CPQA INCLUDE ../../../data/nonscc/nonscc_parameter +#CPQA INCLUDE ../../../data/DFTB/nonscc/nonscc_parameter #CPQA INCLUDE ../../../data/uff_table -#CPQA INCLUDE ../../../data/nonscc/hh +#CPQA INCLUDE ../../../data/DFTB/nonscc/hh &FORCE_EVAL &DFT &QS @@ -8,7 +8,7 @@ &DFTB SELF_CONSISTENT F &PARAMETER - PARAM_FILE_PATH ../../../data/nonscc + PARAM_FILE_PATH ../../../data/DFTB/nonscc SK_FILE O O oo SK_FILE C C cc SK_FILE C O co diff --git a/tests/DFTB/regtest-nonscc/h2-1.inp b/tests/DFTB/regtest-nonscc/h2-1.inp index 6b3f369de6..69e26d11c3 100644 --- a/tests/DFTB/regtest-nonscc/h2-1.inp +++ b/tests/DFTB/regtest-nonscc/h2-1.inp @@ -1,6 +1,6 @@ -#CPQA INCLUDE ../../../data/nonscc/nonscc_parameter +#CPQA INCLUDE ../../../data/DFTB/nonscc/nonscc_parameter #CPQA INCLUDE ../../../data/uff_table -#CPQA INCLUDE ../../../data/nonscc/hh +#CPQA INCLUDE ../../../data/DFTB/nonscc/hh &FORCE_EVAL &DFT &QS @@ -8,7 +8,7 @@ &DFTB SELF_CONSISTENT F &PARAMETER - PARAM_FILE_PATH ../../../data/nonscc + PARAM_FILE_PATH ../../../data/DFTB/nonscc SK_FILE H H hh &END PARAMETER &END DFTB diff --git a/tests/DFTB/regtest-nonscc/h2-2.inp b/tests/DFTB/regtest-nonscc/h2-2.inp index 3640172bd8..07cace8b05 100644 --- a/tests/DFTB/regtest-nonscc/h2-2.inp +++ b/tests/DFTB/regtest-nonscc/h2-2.inp @@ -1,6 +1,6 @@ -#CPQA INCLUDE ../../../data/nonscc/nonscc_parameter +#CPQA INCLUDE ../../../data/DFTB/nonscc/nonscc_parameter #CPQA INCLUDE ../../../data/uff_table -#CPQA INCLUDE ../../../data/nonscc/hh +#CPQA INCLUDE ../../../data/DFTB/nonscc/hh &FORCE_EVAL &DFT &QS @@ -8,7 +8,7 @@ &DFTB SELF_CONSISTENT F &PARAMETER - PARAM_FILE_PATH ../../../data/nonscc + PARAM_FILE_PATH ../../../data/DFTB/nonscc PARAM_FILE_NAME nonscc_parameter &END PARAMETER &END DFTB diff --git a/tests/DFTB/regtest-nonscc/h2-3.inp b/tests/DFTB/regtest-nonscc/h2-3.inp index 983d8bc503..f27c3c0aed 100644 --- a/tests/DFTB/regtest-nonscc/h2-3.inp +++ b/tests/DFTB/regtest-nonscc/h2-3.inp @@ -1,6 +1,6 @@ -#CPQA INCLUDE ../../../data/nonscc/nonscc_parameter +#CPQA INCLUDE ../../../data/DFTB/nonscc/nonscc_parameter #CPQA INCLUDE ../../../data/uff_table -#CPQA INCLUDE ../../../data/nonscc/hh +#CPQA INCLUDE ../../../data/DFTB/nonscc/hh &FORCE_EVAL &DFT &QS @@ -8,7 +8,7 @@ &DFTB SELF_CONSISTENT F &PARAMETER - PARAM_FILE_PATH ../../../data/nonscc + PARAM_FILE_PATH ../../../data/DFTB/nonscc PARAM_FILE_NAME nonscc_parameter &END PARAMETER &END DFTB diff --git a/tests/DFTB/regtest-nonscc/h2-4.inp b/tests/DFTB/regtest-nonscc/h2-4.inp index 762096fa02..b37a331d91 100644 --- a/tests/DFTB/regtest-nonscc/h2-4.inp +++ b/tests/DFTB/regtest-nonscc/h2-4.inp @@ -1,6 +1,6 @@ -#CPQA INCLUDE ../../../data/nonscc/nonscc_parameter +#CPQA INCLUDE ../../../data/DFTB/nonscc/nonscc_parameter #CPQA INCLUDE ../../../data/uff_table -#CPQA INCLUDE ../../../data/nonscc/hh +#CPQA INCLUDE ../../../data/DFTB/nonscc/hh &FORCE_EVAL &DFT &QS @@ -8,7 +8,7 @@ &DFTB SELF_CONSISTENT F &PARAMETER - PARAM_FILE_PATH ../../../data/nonscc + PARAM_FILE_PATH ../../../data/DFTB/nonscc PARAM_FILE_NAME nonscc_parameter &END PARAMETER &END DFTB diff --git a/tests/DFTB/regtest-nonscc/h2o-32_1.inp b/tests/DFTB/regtest-nonscc/h2o-32_1.inp index 040d64bf92..67d763132c 100644 --- a/tests/DFTB/regtest-nonscc/h2o-32_1.inp +++ b/tests/DFTB/regtest-nonscc/h2o-32_1.inp @@ -1,8 +1,8 @@ -#CPQA INCLUDE ../../../data/nonscc/nonscc_parameter +#CPQA INCLUDE ../../../data/DFTB/nonscc/nonscc_parameter #CPQA INCLUDE ../../../data/uff_table -#CPQA INCLUDE ../../../data/nonscc/oo -#CPQA INCLUDE ../../../data/nonscc/oh -#CPQA INCLUDE ../../../data/nonscc/hh +#CPQA INCLUDE ../../../data/DFTB/nonscc/oo +#CPQA INCLUDE ../../../data/DFTB/nonscc/oh +#CPQA INCLUDE ../../../data/DFTB/nonscc/hh &FORCE_EVAL METHOD Quickstep &DFT @@ -11,7 +11,7 @@ &DFTB SELF_CONSISTENT F &PARAMETER - PARAM_FILE_PATH ../../../data/nonscc + PARAM_FILE_PATH ../../../data/DFTB/nonscc PARAM_FILE_NAME nonscc_parameter &END PARAMETER &END DFTB diff --git a/tests/DFTB/regtest-nonscc/h2o-32_2.inp b/tests/DFTB/regtest-nonscc/h2o-32_2.inp index a1c2c8b678..8e6a42efc3 100644 --- a/tests/DFTB/regtest-nonscc/h2o-32_2.inp +++ b/tests/DFTB/regtest-nonscc/h2o-32_2.inp @@ -1,8 +1,8 @@ -#CPQA INCLUDE ../../../data/nonscc/nonscc_parameter +#CPQA INCLUDE ../../../data/DFTB/nonscc/nonscc_parameter #CPQA INCLUDE ../../../data/uff_table -#CPQA INCLUDE ../../../data/nonscc/oo -#CPQA INCLUDE ../../../data/nonscc/oh -#CPQA INCLUDE ../../../data/nonscc/hh +#CPQA INCLUDE ../../../data/DFTB/nonscc/oo +#CPQA INCLUDE ../../../data/DFTB/nonscc/oh +#CPQA INCLUDE ../../../data/DFTB/nonscc/hh &FORCE_EVAL METHOD Quickstep &DFT @@ -11,7 +11,7 @@ &DFTB SELF_CONSISTENT F &PARAMETER - PARAM_FILE_PATH ../../../data/nonscc + PARAM_FILE_PATH ../../../data/DFTB/nonscc PARAM_FILE_NAME nonscc_parameter &END PARAMETER &END DFTB diff --git a/tests/DFTB/regtest-nonscc/h2o-32_3.inp b/tests/DFTB/regtest-nonscc/h2o-32_3.inp index b8ab283561..6ec5111084 100644 --- a/tests/DFTB/regtest-nonscc/h2o-32_3.inp +++ b/tests/DFTB/regtest-nonscc/h2o-32_3.inp @@ -1,8 +1,8 @@ -#CPQA INCLUDE ../../../data/nonscc/nonscc_parameter +#CPQA INCLUDE ../../../data/DFTB/nonscc/nonscc_parameter #CPQA INCLUDE ../../../data/uff_table -#CPQA INCLUDE ../../../data/nonscc/oo -#CPQA INCLUDE ../../../data/nonscc/oh -#CPQA INCLUDE ../../../data/nonscc/hh +#CPQA INCLUDE ../../../data/DFTB/nonscc/oo +#CPQA INCLUDE ../../../data/DFTB/nonscc/oh +#CPQA INCLUDE ../../../data/DFTB/nonscc/hh &FORCE_EVAL METHOD Quickstep &DFT @@ -12,7 +12,7 @@ SELF_CONSISTENT F DISPERSION F &PARAMETER - PARAM_FILE_PATH ../../../data/nonscc + PARAM_FILE_PATH ../../../data/DFTB/nonscc PARAM_FILE_NAME nonscc_parameter UFF_FORCE_FIELD ../../../data/uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-nonscc/h2o-32_4.inp b/tests/DFTB/regtest-nonscc/h2o-32_4.inp index 9dbc7cf83c..66f6addcbb 100644 --- a/tests/DFTB/regtest-nonscc/h2o-32_4.inp +++ b/tests/DFTB/regtest-nonscc/h2o-32_4.inp @@ -1,8 +1,8 @@ -#CPQA INCLUDE ../../../data/nonscc/nonscc_parameter +#CPQA INCLUDE ../../../data/DFTB/nonscc/nonscc_parameter #CPQA INCLUDE ../../../data/uff_table -#CPQA INCLUDE ../../../data/nonscc/oo -#CPQA INCLUDE ../../../data/nonscc/oh -#CPQA INCLUDE ../../../data/nonscc/hh +#CPQA INCLUDE ../../../data/DFTB/nonscc/oo +#CPQA INCLUDE ../../../data/DFTB/nonscc/oh +#CPQA INCLUDE ../../../data/DFTB/nonscc/hh &FORCE_EVAL METHOD Quickstep &DFT @@ -12,7 +12,7 @@ SELF_CONSISTENT F DISPERSION F &PARAMETER - PARAM_FILE_PATH ../../../data/nonscc + PARAM_FILE_PATH ../../../data/DFTB/nonscc PARAM_FILE_NAME nonscc_parameter UFF_FORCE_FIELD ../../../data/uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-nonscc/h2o-32_atprop.inp b/tests/DFTB/regtest-nonscc/h2o-32_atprop.inp index 3836f3b77c..e4973c942f 100644 --- a/tests/DFTB/regtest-nonscc/h2o-32_atprop.inp +++ b/tests/DFTB/regtest-nonscc/h2o-32_atprop.inp @@ -12,7 +12,7 @@ SELF_CONSISTENT F DISPERSION F &PARAMETER - PARAM_FILE_PATH ../../../data/nonscc + PARAM_FILE_PATH ../../../data/DFTB/nonscc PARAM_FILE_NAME nonscc_parameter &END PARAMETER &END DFTB diff --git a/tests/DFTB/regtest-nonscc/n2.inp b/tests/DFTB/regtest-nonscc/n2.inp index 1d0e26f398..aa74dc06d5 100644 --- a/tests/DFTB/regtest-nonscc/n2.inp +++ b/tests/DFTB/regtest-nonscc/n2.inp @@ -1,6 +1,6 @@ -#CPQA INCLUDE ../../../data/nonscc/nonscc_parameter +#CPQA INCLUDE ../../../data/DFTB/nonscc/nonscc_parameter #CPQA INCLUDE ../../../data/uff_table -#CPQA INCLUDE ../../../data/nonscc/nn +#CPQA INCLUDE ../../../data/DFTB/nonscc/nn &FORCE_EVAL &DFT &QS @@ -9,7 +9,7 @@ SELF_CONSISTENT F ORTHOGONAL_BASIS F &PARAMETER - PARAM_FILE_PATH ../../../data/nonscc + PARAM_FILE_PATH ../../../data/DFTB/nonscc SK_FILE N N nn &END PARAMETER &END DFTB diff --git a/tests/DFTB/regtest-nonscc/s2.inp b/tests/DFTB/regtest-nonscc/s2.inp index 96ea797e68..24749a0086 100644 --- a/tests/DFTB/regtest-nonscc/s2.inp +++ b/tests/DFTB/regtest-nonscc/s2.inp @@ -1,6 +1,6 @@ -#CPQA INCLUDE ../../../data/nonscc/nonscc_parameter +#CPQA INCLUDE ../../../data/DFTB/nonscc/nonscc_parameter #CPQA INCLUDE ../../../data/uff_table -#CPQA INCLUDE ../../../data/nonscc/ss +#CPQA INCLUDE ../../../data/DFTB/nonscc/ss &FORCE_EVAL &DFT &QS @@ -10,7 +10,7 @@ ORTHOGONAL_BASIS F DO_EWALD F &PARAMETER - PARAM_FILE_PATH ../../../data/nonscc + PARAM_FILE_PATH ../../../data/DFTB/nonscc SK_FILE S S ss &END PARAMETER &END DFTB diff --git a/tests/DFTB/regtest-scc/H+.inp b/tests/DFTB/regtest-scc/H+.inp index b95facdc3d..37a288d7b5 100644 --- a/tests/DFTB/regtest-scc/H+.inp +++ b/tests/DFTB/regtest-scc/H+.inp @@ -1,6 +1,6 @@ -#CPQA INCLUDE ../../../data/scc/scc_parameter +#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table -#CPQA INCLUDE ../../../data/scc/hh.spl +#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl &FORCE_EVAL &DFT CHARGE +1 @@ -11,7 +11,7 @@ DISPERSION F DO_EWALD T &PARAMETER - PARAM_FILE_PATH ../../../data/scc + PARAM_FILE_PATH ../../../data/DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-scc/c2h2_emd_mix.inp b/tests/DFTB/regtest-scc/c2h2_emd_mix.inp index e02e50f3ba..9b2a92962d 100644 --- a/tests/DFTB/regtest-scc/c2h2_emd_mix.inp +++ b/tests/DFTB/regtest-scc/c2h2_emd_mix.inp @@ -1,9 +1,9 @@ -#CPQA INCLUDE ../../../data/scc/scc_parameter +#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table -#CPQA INCLUDE ../../../data/scc/oo.spl -#CPQA INCLUDE ../../../data/scc/oh.spl -#CPQA INCLUDE ../../../data/scc/ho.spl -#CPQA INCLUDE ../../../data/scc/hh.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl +#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl +#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl &FORCE_EVAL &DFT LSD @@ -14,7 +14,7 @@ DO_EWALD T DISPERSION T &PARAMETER - PARAM_FILE_PATH ../../../data/scc + PARAM_FILE_PATH ../../../data/DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-scc/ch2o-1.inp b/tests/DFTB/regtest-scc/ch2o-1.inp index 2ee2f9a6d4..9b9650da8e 100644 --- a/tests/DFTB/regtest-scc/ch2o-1.inp +++ b/tests/DFTB/regtest-scc/ch2o-1.inp @@ -1,14 +1,14 @@ -#CPQA INCLUDE ../../../data/scc/scc_parameter +#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table -#CPQA INCLUDE ../../../data/scc/oo.spl -#CPQA INCLUDE ../../../data/scc/oc.spl -#CPQA INCLUDE ../../../data/scc/oh.spl -#CPQA INCLUDE ../../../data/scc/co.spl -#CPQA INCLUDE ../../../data/scc/cc.spl -#CPQA INCLUDE ../../../data/scc/ch.spl -#CPQA INCLUDE ../../../data/scc/ho.spl -#CPQA INCLUDE ../../../data/scc/hc.spl -#CPQA INCLUDE ../../../data/scc/hh.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oc.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl +#CPQA INCLUDE ../../../data/DFTB/scc/co.spl +#CPQA INCLUDE ../../../data/DFTB/scc/cc.spl +#CPQA INCLUDE ../../../data/DFTB/scc/ch.spl +#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl +#CPQA INCLUDE ../../../data/DFTB/scc/hc.spl +#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl &FORCE_EVAL &DFT &QS @@ -19,7 +19,7 @@ ORTHOGONAL_BASIS F DO_EWALD F &PARAMETER - PARAM_FILE_PATH ../../../data/scc + PARAM_FILE_PATH ../../../data/DFTB/scc PARAM_FILE_NAME scc_parameter &END PARAMETER &END DFTB diff --git a/tests/DFTB/regtest-scc/ch2o-2.inp b/tests/DFTB/regtest-scc/ch2o-2.inp index 91ceb864ca..8b7b6f681c 100644 --- a/tests/DFTB/regtest-scc/ch2o-2.inp +++ b/tests/DFTB/regtest-scc/ch2o-2.inp @@ -1,14 +1,14 @@ -#CPQA INCLUDE ../../../data/scc/scc_parameter +#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table -#CPQA INCLUDE ../../../data/scc/oo.spl -#CPQA INCLUDE ../../../data/scc/oc.spl -#CPQA INCLUDE ../../../data/scc/oh.spl -#CPQA INCLUDE ../../../data/scc/co.spl -#CPQA INCLUDE ../../../data/scc/cc.spl -#CPQA INCLUDE ../../../data/scc/ch.spl -#CPQA INCLUDE ../../../data/scc/ho.spl -#CPQA INCLUDE ../../../data/scc/hc.spl -#CPQA INCLUDE ../../../data/scc/hh.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oc.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl +#CPQA INCLUDE ../../../data/DFTB/scc/co.spl +#CPQA INCLUDE ../../../data/DFTB/scc/cc.spl +#CPQA INCLUDE ../../../data/DFTB/scc/ch.spl +#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl +#CPQA INCLUDE ../../../data/DFTB/scc/hc.spl +#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl &FORCE_EVAL &DFT &QS @@ -19,7 +19,7 @@ ORTHOGONAL_BASIS F DO_EWALD T &PARAMETER - PARAM_FILE_PATH ../../../data/scc + PARAM_FILE_PATH ../../../data/DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-scc/ch2o-3.inp b/tests/DFTB/regtest-scc/ch2o-3.inp index cbc3b4d729..4d8418fbb3 100644 --- a/tests/DFTB/regtest-scc/ch2o-3.inp +++ b/tests/DFTB/regtest-scc/ch2o-3.inp @@ -1,14 +1,14 @@ -#CPQA INCLUDE ../../../data/scc/scc_parameter +#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table -#CPQA INCLUDE ../../../data/scc/oo.spl -#CPQA INCLUDE ../../../data/scc/oc.spl -#CPQA INCLUDE ../../../data/scc/oh.spl -#CPQA INCLUDE ../../../data/scc/co.spl -#CPQA INCLUDE ../../../data/scc/cc.spl -#CPQA INCLUDE ../../../data/scc/ch.spl -#CPQA INCLUDE ../../../data/scc/ho.spl -#CPQA INCLUDE ../../../data/scc/hc.spl -#CPQA INCLUDE ../../../data/scc/hh.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oc.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl +#CPQA INCLUDE ../../../data/DFTB/scc/co.spl +#CPQA INCLUDE ../../../data/DFTB/scc/cc.spl +#CPQA INCLUDE ../../../data/DFTB/scc/ch.spl +#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl +#CPQA INCLUDE ../../../data/DFTB/scc/hc.spl +#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl &FORCE_EVAL &DFT &QS @@ -19,7 +19,7 @@ ORTHOGONAL_BASIS F DO_EWALD T &PARAMETER - PARAM_FILE_PATH ../../../data/scc + PARAM_FILE_PATH ../../../data/DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-scc/ch2o-4.inp b/tests/DFTB/regtest-scc/ch2o-4.inp index 54231baf92..efe291f12d 100644 --- a/tests/DFTB/regtest-scc/ch2o-4.inp +++ b/tests/DFTB/regtest-scc/ch2o-4.inp @@ -1,14 +1,14 @@ -#CPQA INCLUDE ../../../data/scc/scc_parameter +#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table -#CPQA INCLUDE ../../../data/scc/oo.spl -#CPQA INCLUDE ../../../data/scc/oc.spl -#CPQA INCLUDE ../../../data/scc/oh.spl -#CPQA INCLUDE ../../../data/scc/co.spl -#CPQA INCLUDE ../../../data/scc/cc.spl -#CPQA INCLUDE ../../../data/scc/ch.spl -#CPQA INCLUDE ../../../data/scc/ho.spl -#CPQA INCLUDE ../../../data/scc/hc.spl -#CPQA INCLUDE ../../../data/scc/hh.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oc.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl +#CPQA INCLUDE ../../../data/DFTB/scc/co.spl +#CPQA INCLUDE ../../../data/DFTB/scc/cc.spl +#CPQA INCLUDE ../../../data/DFTB/scc/ch.spl +#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl +#CPQA INCLUDE ../../../data/DFTB/scc/hc.spl +#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl &FORCE_EVAL &DFT &QS @@ -19,7 +19,7 @@ ORTHOGONAL_BASIS F DO_EWALD F &PARAMETER - PARAM_FILE_PATH ../../../data/scc + PARAM_FILE_PATH ../../../data/DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-scc/ch2o-5.inp b/tests/DFTB/regtest-scc/ch2o-5.inp index 26f3eb067f..80e0689a9a 100644 --- a/tests/DFTB/regtest-scc/ch2o-5.inp +++ b/tests/DFTB/regtest-scc/ch2o-5.inp @@ -1,15 +1,15 @@ -#CPQA INCLUDE ../../../data/scc/scc_parameter +#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table -#CPQA INCLUDE ../../../data/scc/oo.spl -#CPQA INCLUDE ../../../data/scc/oc.spl -#CPQA INCLUDE ../../../data/scc/oh.spl -#CPQA INCLUDE ../../../data/scc/co.spl -#CPQA INCLUDE ../../../data/scc/cc.spl -#CPQA INCLUDE ../../../data/scc/ch.spl -#CPQA INCLUDE ../../../data/scc/ho.spl -#CPQA INCLUDE ../../../data/scc/hc.spl -#CPQA INCLUDE ../../../data/scc/hh.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oc.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl +#CPQA INCLUDE ../../../data/DFTB/scc/co.spl +#CPQA INCLUDE ../../../data/DFTB/scc/cc.spl +#CPQA INCLUDE ../../../data/DFTB/scc/ch.spl +#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl +#CPQA INCLUDE ../../../data/DFTB/scc/hc.spl +#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl &FORCE_EVAL &DFT &QS @@ -20,7 +20,7 @@ ORTHOGONAL_BASIS F DO_EWALD F &PARAMETER - PARAM_FILE_PATH ../../../data/scc + PARAM_FILE_PATH ../../../data/DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-scc/ch2o-ot1.inp b/tests/DFTB/regtest-scc/ch2o-ot1.inp index 980c85a10a..cb581804a0 100644 --- a/tests/DFTB/regtest-scc/ch2o-ot1.inp +++ b/tests/DFTB/regtest-scc/ch2o-ot1.inp @@ -1,14 +1,14 @@ -#CPQA INCLUDE ../../../data/scc/scc_parameter +#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table -#CPQA INCLUDE ../../../data/scc/oo.spl -#CPQA INCLUDE ../../../data/scc/oc.spl -#CPQA INCLUDE ../../../data/scc/oh.spl -#CPQA INCLUDE ../../../data/scc/co.spl -#CPQA INCLUDE ../../../data/scc/cc.spl -#CPQA INCLUDE ../../../data/scc/ch.spl -#CPQA INCLUDE ../../../data/scc/ho.spl -#CPQA INCLUDE ../../../data/scc/hc.spl -#CPQA INCLUDE ../../../data/scc/hh.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oc.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl +#CPQA INCLUDE ../../../data/DFTB/scc/co.spl +#CPQA INCLUDE ../../../data/DFTB/scc/cc.spl +#CPQA INCLUDE ../../../data/DFTB/scc/ch.spl +#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl +#CPQA INCLUDE ../../../data/DFTB/scc/hc.spl +#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl &FORCE_EVAL &DFT &QS @@ -16,7 +16,7 @@ &DFTB SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH ../../../data/scc + PARAM_FILE_PATH ../../../data/DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-scc/ch2o-ot2.inp b/tests/DFTB/regtest-scc/ch2o-ot2.inp index 526a991061..7c3d3e1366 100644 --- a/tests/DFTB/regtest-scc/ch2o-ot2.inp +++ b/tests/DFTB/regtest-scc/ch2o-ot2.inp @@ -1,14 +1,14 @@ -#CPQA INCLUDE ../../../data/scc/scc_parameter +#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table -#CPQA INCLUDE ../../../data/scc/oo.spl -#CPQA INCLUDE ../../../data/scc/oc.spl -#CPQA INCLUDE ../../../data/scc/oh.spl -#CPQA INCLUDE ../../../data/scc/co.spl -#CPQA INCLUDE ../../../data/scc/cc.spl -#CPQA INCLUDE ../../../data/scc/ch.spl -#CPQA INCLUDE ../../../data/scc/ho.spl -#CPQA INCLUDE ../../../data/scc/hc.spl -#CPQA INCLUDE ../../../data/scc/hh.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oc.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl +#CPQA INCLUDE ../../../data/DFTB/scc/co.spl +#CPQA INCLUDE ../../../data/DFTB/scc/cc.spl +#CPQA INCLUDE ../../../data/DFTB/scc/ch.spl +#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl +#CPQA INCLUDE ../../../data/DFTB/scc/hc.spl +#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl &FORCE_EVAL &DFT &QS @@ -16,7 +16,7 @@ &DFTB SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH ../../../data/scc + PARAM_FILE_PATH ../../../data/DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-scc/ch2o-ot3.inp b/tests/DFTB/regtest-scc/ch2o-ot3.inp index a39b0811ff..58ab9e57bc 100644 --- a/tests/DFTB/regtest-scc/ch2o-ot3.inp +++ b/tests/DFTB/regtest-scc/ch2o-ot3.inp @@ -1,14 +1,14 @@ -#CPQA INCLUDE ../../../data/scc/scc_parameter +#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table -#CPQA INCLUDE ../../../data/scc/oo.spl -#CPQA INCLUDE ../../../data/scc/oc.spl -#CPQA INCLUDE ../../../data/scc/oh.spl -#CPQA INCLUDE ../../../data/scc/co.spl -#CPQA INCLUDE ../../../data/scc/cc.spl -#CPQA INCLUDE ../../../data/scc/ch.spl -#CPQA INCLUDE ../../../data/scc/ho.spl -#CPQA INCLUDE ../../../data/scc/hc.spl -#CPQA INCLUDE ../../../data/scc/hh.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oc.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl +#CPQA INCLUDE ../../../data/DFTB/scc/co.spl +#CPQA INCLUDE ../../../data/DFTB/scc/cc.spl +#CPQA INCLUDE ../../../data/DFTB/scc/ch.spl +#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl +#CPQA INCLUDE ../../../data/DFTB/scc/hc.spl +#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl &FORCE_EVAL &DFT &QS @@ -16,7 +16,7 @@ &DFTB SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH ../../../data/scc + PARAM_FILE_PATH ../../../data/DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-scc/ch2o-ot4.inp b/tests/DFTB/regtest-scc/ch2o-ot4.inp index 956af43e54..815d7adfa7 100644 --- a/tests/DFTB/regtest-scc/ch2o-ot4.inp +++ b/tests/DFTB/regtest-scc/ch2o-ot4.inp @@ -1,14 +1,14 @@ -#CPQA INCLUDE ../../../data/scc/scc_parameter +#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table -#CPQA INCLUDE ../../../data/scc/oo.spl -#CPQA INCLUDE ../../../data/scc/oc.spl -#CPQA INCLUDE ../../../data/scc/oh.spl -#CPQA INCLUDE ../../../data/scc/co.spl -#CPQA INCLUDE ../../../data/scc/cc.spl -#CPQA INCLUDE ../../../data/scc/ch.spl -#CPQA INCLUDE ../../../data/scc/ho.spl -#CPQA INCLUDE ../../../data/scc/hc.spl -#CPQA INCLUDE ../../../data/scc/hh.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oc.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl +#CPQA INCLUDE ../../../data/DFTB/scc/co.spl +#CPQA INCLUDE ../../../data/DFTB/scc/cc.spl +#CPQA INCLUDE ../../../data/DFTB/scc/ch.spl +#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl +#CPQA INCLUDE ../../../data/DFTB/scc/hc.spl +#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl &FORCE_EVAL &DFT &QS @@ -16,7 +16,7 @@ &DFTB SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH ../../../data/scc + PARAM_FILE_PATH ../../../data/DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-scc/ch2o-ot6.inp b/tests/DFTB/regtest-scc/ch2o-ot6.inp index 9463d6afbf..95bd91dd9f 100644 --- a/tests/DFTB/regtest-scc/ch2o-ot6.inp +++ b/tests/DFTB/regtest-scc/ch2o-ot6.inp @@ -1,14 +1,14 @@ -#CPQA INCLUDE ../../../data/scc/scc_parameter +#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table -#CPQA INCLUDE ../../../data/scc/oo.spl -#CPQA INCLUDE ../../../data/scc/oc.spl -#CPQA INCLUDE ../../../data/scc/oh.spl -#CPQA INCLUDE ../../../data/scc/co.spl -#CPQA INCLUDE ../../../data/scc/cc.spl -#CPQA INCLUDE ../../../data/scc/ch.spl -#CPQA INCLUDE ../../../data/scc/ho.spl -#CPQA INCLUDE ../../../data/scc/hc.spl -#CPQA INCLUDE ../../../data/scc/hh.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oc.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl +#CPQA INCLUDE ../../../data/DFTB/scc/co.spl +#CPQA INCLUDE ../../../data/DFTB/scc/cc.spl +#CPQA INCLUDE ../../../data/DFTB/scc/ch.spl +#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl +#CPQA INCLUDE ../../../data/DFTB/scc/hc.spl +#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl &FORCE_EVAL &DFT &QS @@ -16,7 +16,7 @@ &DFTB SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH ../../../data/scc + PARAM_FILE_PATH ../../../data/DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-scc/ch2o-p.inp b/tests/DFTB/regtest-scc/ch2o-p.inp index 6fbaa83546..53c36b140d 100644 --- a/tests/DFTB/regtest-scc/ch2o-p.inp +++ b/tests/DFTB/regtest-scc/ch2o-p.inp @@ -1,14 +1,14 @@ -#CPQA INCLUDE ../../../data/scc/scc_parameter +#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table -#CPQA INCLUDE ../../../data/scc/oo.spl -#CPQA INCLUDE ../../../data/scc/oc.spl -#CPQA INCLUDE ../../../data/scc/oh.spl -#CPQA INCLUDE ../../../data/scc/co.spl -#CPQA INCLUDE ../../../data/scc/cc.spl -#CPQA INCLUDE ../../../data/scc/ch.spl -#CPQA INCLUDE ../../../data/scc/ho.spl -#CPQA INCLUDE ../../../data/scc/hc.spl -#CPQA INCLUDE ../../../data/scc/hh.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oc.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl +#CPQA INCLUDE ../../../data/DFTB/scc/co.spl +#CPQA INCLUDE ../../../data/DFTB/scc/cc.spl +#CPQA INCLUDE ../../../data/DFTB/scc/ch.spl +#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl +#CPQA INCLUDE ../../../data/DFTB/scc/hc.spl +#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl &FORCE_EVAL &DFT &QS @@ -19,7 +19,7 @@ ORTHOGONAL_BASIS F DO_EWALD F &PARAMETER - PARAM_FILE_PATH ../../../data/scc + PARAM_FILE_PATH ../../../data/DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-scc/ch2o-r.inp b/tests/DFTB/regtest-scc/ch2o-r.inp index 8042c457c1..c5b7d7a650 100644 --- a/tests/DFTB/regtest-scc/ch2o-r.inp +++ b/tests/DFTB/regtest-scc/ch2o-r.inp @@ -1,15 +1,15 @@ #CPQA DEPENDS ch2o.inp -#CPQA INCLUDE ../../../data/scc/scc_parameter +#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table -#CPQA INCLUDE ../../../data/scc/oo.spl -#CPQA INCLUDE ../../../data/scc/oc.spl -#CPQA INCLUDE ../../../data/scc/oh.spl -#CPQA INCLUDE ../../../data/scc/co.spl -#CPQA INCLUDE ../../../data/scc/cc.spl -#CPQA INCLUDE ../../../data/scc/ch.spl -#CPQA INCLUDE ../../../data/scc/ho.spl -#CPQA INCLUDE ../../../data/scc/hc.spl -#CPQA INCLUDE ../../../data/scc/hh.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oc.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl +#CPQA INCLUDE ../../../data/DFTB/scc/co.spl +#CPQA INCLUDE ../../../data/DFTB/scc/cc.spl +#CPQA INCLUDE ../../../data/DFTB/scc/ch.spl +#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl +#CPQA INCLUDE ../../../data/DFTB/scc/hc.spl +#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl &FORCE_EVAL &DFT @@ -22,7 +22,7 @@ ORTHOGONAL_BASIS F DO_EWALD F &PARAMETER - PARAM_FILE_PATH ../../../data/scc + PARAM_FILE_PATH ../../../data/DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-scc/ch2o.inp b/tests/DFTB/regtest-scc/ch2o.inp index 9e94285b4d..a00bfe09e8 100644 --- a/tests/DFTB/regtest-scc/ch2o.inp +++ b/tests/DFTB/regtest-scc/ch2o.inp @@ -1,15 +1,15 @@ #CPQA DEPENDS ch2o-5.inp -#CPQA INCLUDE ../../../data/scc/scc_parameter +#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table -#CPQA INCLUDE ../../../data/scc/oo.spl -#CPQA INCLUDE ../../../data/scc/oc.spl -#CPQA INCLUDE ../../../data/scc/oh.spl -#CPQA INCLUDE ../../../data/scc/co.spl -#CPQA INCLUDE ../../../data/scc/cc.spl -#CPQA INCLUDE ../../../data/scc/ch.spl -#CPQA INCLUDE ../../../data/scc/ho.spl -#CPQA INCLUDE ../../../data/scc/hc.spl -#CPQA INCLUDE ../../../data/scc/hh.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oc.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl +#CPQA INCLUDE ../../../data/DFTB/scc/co.spl +#CPQA INCLUDE ../../../data/DFTB/scc/cc.spl +#CPQA INCLUDE ../../../data/DFTB/scc/ch.spl +#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl +#CPQA INCLUDE ../../../data/DFTB/scc/hc.spl +#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl &FORCE_EVAL &DFT @@ -22,7 +22,7 @@ ORTHOGONAL_BASIS F DO_EWALD F &PARAMETER - PARAM_FILE_PATH ../../../data/scc + PARAM_FILE_PATH ../../../data/DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-scc/co.inp b/tests/DFTB/regtest-scc/co.inp index 582746ab7f..00ec41f89a 100644 --- a/tests/DFTB/regtest-scc/co.inp +++ b/tests/DFTB/regtest-scc/co.inp @@ -1,9 +1,9 @@ -#CPQA INCLUDE ../../../data/scc/scc_parameter +#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table -#CPQA INCLUDE ../../../data/scc/oo.spl -#CPQA INCLUDE ../../../data/scc/oc.spl -#CPQA INCLUDE ../../../data/scc/co.spl -#CPQA INCLUDE ../../../data/scc/cc.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oc.spl +#CPQA INCLUDE ../../../data/DFTB/scc/co.spl +#CPQA INCLUDE ../../../data/DFTB/scc/cc.spl &FORCE_EVAL &DFT &QS @@ -13,7 +13,7 @@ ORTHOGONAL_BASIS F DO_EWALD F &PARAMETER - PARAM_FILE_PATH ../../../data/scc + PARAM_FILE_PATH ../../../data/DFTB/scc SK_FILE C C cc.spl SK_FILE C O co.spl SK_FILE O C oc.spl diff --git a/tests/DFTB/regtest-scc/fa2_atprop.inp b/tests/DFTB/regtest-scc/fa2_atprop.inp index 28df86412a..933e381e2e 100644 --- a/tests/DFTB/regtest-scc/fa2_atprop.inp +++ b/tests/DFTB/regtest-scc/fa2_atprop.inp @@ -13,7 +13,7 @@ ORTHOGONAL_BASIS F DO_EWALD F &PARAMETER - PARAM_FILE_PATH ../../../data/scc + PARAM_FILE_PATH ../../../data/DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-scc/fa_atprop.inp b/tests/DFTB/regtest-scc/fa_atprop.inp index 796664181e..695d389abf 100644 --- a/tests/DFTB/regtest-scc/fa_atprop.inp +++ b/tests/DFTB/regtest-scc/fa_atprop.inp @@ -13,7 +13,7 @@ ORTHOGONAL_BASIS F DO_EWALD F &PARAMETER - PARAM_FILE_PATH ../../../data/scc + PARAM_FILE_PATH ../../../data/DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-scc/h2o-1.inp b/tests/DFTB/regtest-scc/h2o-1.inp index 3123a0c768..a0ce115124 100644 --- a/tests/DFTB/regtest-scc/h2o-1.inp +++ b/tests/DFTB/regtest-scc/h2o-1.inp @@ -1,9 +1,9 @@ -#CPQA INCLUDE ../../../data/scc/scc_parameter +#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table -#CPQA INCLUDE ../../../data/scc/oo.spl -#CPQA INCLUDE ../../../data/scc/oh.spl -#CPQA INCLUDE ../../../data/scc/ho.spl -#CPQA INCLUDE ../../../data/scc/hh.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl +#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl +#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl &FORCE_EVAL &DFT &QS @@ -13,7 +13,7 @@ DO_EWALD T DISPERSION F &PARAMETER - PARAM_FILE_PATH ../../../data/scc + PARAM_FILE_PATH ../../../data/DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-scc/h2o-2.inp b/tests/DFTB/regtest-scc/h2o-2.inp index aa12a464ba..27bbc0b747 100644 --- a/tests/DFTB/regtest-scc/h2o-2.inp +++ b/tests/DFTB/regtest-scc/h2o-2.inp @@ -1,9 +1,9 @@ -#CPQA INCLUDE ../../../data/scc/scc_parameter +#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table -#CPQA INCLUDE ../../../data/scc/oo.spl -#CPQA INCLUDE ../../../data/scc/oh.spl -#CPQA INCLUDE ../../../data/scc/ho.spl -#CPQA INCLUDE ../../../data/scc/hh.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl +#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl +#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl &FORCE_EVAL &DFT &QS @@ -13,7 +13,7 @@ DO_EWALD T DISPERSION F &PARAMETER - PARAM_FILE_PATH ../../../data/scc + PARAM_FILE_PATH ../../../data/DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-scc/h2o-3.inp b/tests/DFTB/regtest-scc/h2o-3.inp index 61292e7ff7..56c0bc1751 100644 --- a/tests/DFTB/regtest-scc/h2o-3.inp +++ b/tests/DFTB/regtest-scc/h2o-3.inp @@ -1,9 +1,9 @@ -#CPQA INCLUDE ../../../data/scc/scc_parameter +#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table -#CPQA INCLUDE ../../../data/scc/oo.spl -#CPQA INCLUDE ../../../data/scc/oh.spl -#CPQA INCLUDE ../../../data/scc/ho.spl -#CPQA INCLUDE ../../../data/scc/hh.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl +#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl +#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl &FORCE_EVAL &DFT &QS @@ -13,7 +13,7 @@ DO_EWALD T DISPERSION F &PARAMETER - PARAM_FILE_PATH ../../../data/scc + PARAM_FILE_PATH ../../../data/DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-scc/h2o-4.inp b/tests/DFTB/regtest-scc/h2o-4.inp index ab0e27267e..fa37d23eae 100644 --- a/tests/DFTB/regtest-scc/h2o-4.inp +++ b/tests/DFTB/regtest-scc/h2o-4.inp @@ -1,9 +1,9 @@ -#CPQA INCLUDE ../../../data/scc/scc_parameter +#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table -#CPQA INCLUDE ../../../data/scc/oo.spl -#CPQA INCLUDE ../../../data/scc/oh.spl -#CPQA INCLUDE ../../../data/scc/ho.spl -#CPQA INCLUDE ../../../data/scc/hh.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl +#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl +#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl &FORCE_EVAL &DFT &QS @@ -13,7 +13,7 @@ DO_EWALD T DISPERSION F &PARAMETER - PARAM_FILE_PATH ../../../data/scc + PARAM_FILE_PATH ../../../data/DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-scc/h2o-5.inp b/tests/DFTB/regtest-scc/h2o-5.inp index da44eb6671..b1cd809a1d 100644 --- a/tests/DFTB/regtest-scc/h2o-5.inp +++ b/tests/DFTB/regtest-scc/h2o-5.inp @@ -1,9 +1,9 @@ -#CPQA INCLUDE ../../../data/scc/scc_parameter +#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table -#CPQA INCLUDE ../../../data/scc/oo.spl -#CPQA INCLUDE ../../../data/scc/oh.spl -#CPQA INCLUDE ../../../data/scc/ho.spl -#CPQA INCLUDE ../../../data/scc/hh.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl +#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl +#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl &FORCE_EVAL &DFT SUBCELLS 10.0 @@ -14,7 +14,7 @@ DO_EWALD T DISPERSION F &PARAMETER - PARAM_FILE_PATH ../../../data/scc + PARAM_FILE_PATH ../../../data/DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-scc/h2o-6.inp b/tests/DFTB/regtest-scc/h2o-6.inp index 7a8621a9f2..6481936eff 100644 --- a/tests/DFTB/regtest-scc/h2o-6.inp +++ b/tests/DFTB/regtest-scc/h2o-6.inp @@ -1,9 +1,9 @@ -#CPQA INCLUDE ../../../data/scc/scc_parameter +#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table -#CPQA INCLUDE ../../../data/scc/oo.spl -#CPQA INCLUDE ../../../data/scc/oh.spl -#CPQA INCLUDE ../../../data/scc/ho.spl -#CPQA INCLUDE ../../../data/scc/hh.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl +#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl +#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl &FORCE_EVAL STRESS_TENSOR ANALYTICAL &DFT @@ -17,7 +17,7 @@ DISPERSION T HB_SR_GAMMA T &PARAMETER - PARAM_FILE_PATH ../../../data/scc + PARAM_FILE_PATH ../../../data/DFTB/scc PARAM_FILE_NAME scc_parameter HB_SR_PARAM 4.85 DISPERSION_TYPE D3 diff --git a/tests/DFTB/regtest-scc/h2o-7.inp b/tests/DFTB/regtest-scc/h2o-7.inp index 82c4287004..58ce2dfde8 100644 --- a/tests/DFTB/regtest-scc/h2o-7.inp +++ b/tests/DFTB/regtest-scc/h2o-7.inp @@ -1,9 +1,9 @@ -#CPQA INCLUDE ../../../data/scc/scc_parameter +#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table -#CPQA INCLUDE ../../../data/scc/oo.spl -#CPQA INCLUDE ../../../data/scc/oh.spl -#CPQA INCLUDE ../../../data/scc/ho.spl -#CPQA INCLUDE ../../../data/scc/hh.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl +#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl +#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl &FORCE_EVAL &DFT SUBCELLS 10.0 @@ -16,7 +16,7 @@ DISPERSION T HB_SR_GAMMA T &PARAMETER - PARAM_FILE_PATH ../../../data/scc + PARAM_FILE_PATH ../../../data/DFTB/scc PARAM_FILE_NAME scc_parameter HB_SR_PARAM 4.85 DISPERSION_TYPE D3 diff --git a/tests/DFTB/regtest-scc/h2o.inp b/tests/DFTB/regtest-scc/h2o.inp index bb6c8b56f3..9cda001e39 100644 --- a/tests/DFTB/regtest-scc/h2o.inp +++ b/tests/DFTB/regtest-scc/h2o.inp @@ -1,9 +1,9 @@ -#CPQA INCLUDE ../../../data/scc/scc_parameter +#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table -#CPQA INCLUDE ../../../data/scc/oo.spl -#CPQA INCLUDE ../../../data/scc/oh.spl -#CPQA INCLUDE ../../../data/scc/ho.spl -#CPQA INCLUDE ../../../data/scc/hh.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl +#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl +#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl &FORCE_EVAL &DFT &QS @@ -13,7 +13,7 @@ DO_EWALD T DISPERSION T &PARAMETER - PARAM_FILE_PATH ../../../data/scc + PARAM_FILE_PATH ../../../data/DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-scc/h2o_atprop.inp b/tests/DFTB/regtest-scc/h2o_atprop.inp index 3bbef3ebcb..a4b109dcaa 100644 --- a/tests/DFTB/regtest-scc/h2o_atprop.inp +++ b/tests/DFTB/regtest-scc/h2o_atprop.inp @@ -13,7 +13,7 @@ DO_EWALD T DISPERSION F &PARAMETER - PARAM_FILE_PATH ../../../data/scc + PARAM_FILE_PATH ../../../data/DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-scc/h2o_disp1.inp b/tests/DFTB/regtest-scc/h2o_disp1.inp index 4d5653e9e8..c61a595259 100644 --- a/tests/DFTB/regtest-scc/h2o_disp1.inp +++ b/tests/DFTB/regtest-scc/h2o_disp1.inp @@ -1,9 +1,9 @@ -#CPQA INCLUDE ../../../data/scc/scc_parameter +#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table -#CPQA INCLUDE ../../../data/scc/oo.spl -#CPQA INCLUDE ../../../data/scc/oh.spl -#CPQA INCLUDE ../../../data/scc/ho.spl -#CPQA INCLUDE ../../../data/scc/hh.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl +#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl +#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl &FORCE_EVAL &DFT &QS @@ -13,7 +13,7 @@ DO_EWALD T DISPERSION T &PARAMETER - PARAM_FILE_PATH ../../../data/scc + PARAM_FILE_PATH ../../../data/DFTB/scc PARAM_FILE_NAME scc_parameter DISPERSION_TYPE UFF UFF_FORCE_FIELD ../uff_table diff --git a/tests/DFTB/regtest-scc/h2o_disp2.inp b/tests/DFTB/regtest-scc/h2o_disp2.inp index 519e67a225..e91fab9fcf 100644 --- a/tests/DFTB/regtest-scc/h2o_disp2.inp +++ b/tests/DFTB/regtest-scc/h2o_disp2.inp @@ -1,8 +1,8 @@ -#CPQA INCLUDE ../../../data/scc/scc_parameter -#CPQA INCLUDE ../../../data/scc/oo.spl -#CPQA INCLUDE ../../../data/scc/oh.spl -#CPQA INCLUDE ../../../data/scc/ho.spl -#CPQA INCLUDE ../../../data/scc/hh.spl +#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter +#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl +#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl +#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl &FORCE_EVAL &DFT &QS @@ -12,7 +12,7 @@ DO_EWALD T DISPERSION T &PARAMETER - PARAM_FILE_PATH ../../../data/scc + PARAM_FILE_PATH ../../../data/DFTB/scc PARAM_FILE_NAME scc_parameter DISPERSION_TYPE D3 DISPERSION_RADIUS 15. diff --git a/tests/DFTB/regtest-scc/h2o_disp3.inp b/tests/DFTB/regtest-scc/h2o_disp3.inp index 11c2e193e0..07ffe2dfa1 100644 --- a/tests/DFTB/regtest-scc/h2o_disp3.inp +++ b/tests/DFTB/regtest-scc/h2o_disp3.inp @@ -1,8 +1,8 @@ -#CPQA INCLUDE ../../../data/scc/scc_parameter -#CPQA INCLUDE ../../../data/scc/oo.spl -#CPQA INCLUDE ../../../data/scc/oh.spl -#CPQA INCLUDE ../../../data/scc/ho.spl -#CPQA INCLUDE ../../../data/scc/hh.spl +#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter +#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl +#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl +#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl &FORCE_EVAL &DFT &QS @@ -12,7 +12,7 @@ DO_EWALD T DISPERSION T &PARAMETER - PARAM_FILE_PATH ../../../data/scc + PARAM_FILE_PATH ../../../data/DFTB/scc PARAM_FILE_NAME scc_parameter DISPERSION_TYPE D3 DISPERSION_RADIUS 15. diff --git a/tests/DFTB/regtest-scc/h2o_emd.inp b/tests/DFTB/regtest-scc/h2o_emd.inp index a07b3abce4..35a584f20d 100644 --- a/tests/DFTB/regtest-scc/h2o_emd.inp +++ b/tests/DFTB/regtest-scc/h2o_emd.inp @@ -1,9 +1,9 @@ -#CPQA INCLUDE ../../../data/scc/scc_parameter +#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table -#CPQA INCLUDE ../../../data/scc/oo.spl -#CPQA INCLUDE ../../../data/scc/oh.spl -#CPQA INCLUDE ../../../data/scc/ho.spl -#CPQA INCLUDE ../../../data/scc/hh.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl +#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl +#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl &FORCE_EVAL &DFT &QS @@ -13,7 +13,7 @@ DO_EWALD T DISPERSION T &PARAMETER - PARAM_FILE_PATH ../../../data/scc + PARAM_FILE_PATH ../../../data/DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-scc/h2o_hb_corr.inp b/tests/DFTB/regtest-scc/h2o_hb_corr.inp index a39ed8680c..cee70ebd8f 100644 --- a/tests/DFTB/regtest-scc/h2o_hb_corr.inp +++ b/tests/DFTB/regtest-scc/h2o_hb_corr.inp @@ -1,9 +1,9 @@ -#CPQA INCLUDE ../../../data/scc/scc_parameter +#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table -#CPQA INCLUDE ../../../data/scc/oo.spl -#CPQA INCLUDE ../../../data/scc/oh.spl -#CPQA INCLUDE ../../../data/scc/ho.spl -#CPQA INCLUDE ../../../data/scc/hh.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl +#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl +#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl &FORCE_EVAL &DFT &QS @@ -14,7 +14,7 @@ DO_EWALD T DISPERSION T &PARAMETER - PARAM_FILE_PATH ../../../data/scc + PARAM_FILE_PATH ../../../data/DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-scc/h2o_hb_corr_1.inp b/tests/DFTB/regtest-scc/h2o_hb_corr_1.inp index addac0cc0c..ba94338c87 100644 --- a/tests/DFTB/regtest-scc/h2o_hb_corr_1.inp +++ b/tests/DFTB/regtest-scc/h2o_hb_corr_1.inp @@ -1,9 +1,9 @@ -#CPQA INCLUDE ../../../data/scc/scc_parameter +#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table -#CPQA INCLUDE ../../../data/scc/oo.spl -#CPQA INCLUDE ../../../data/scc/oh.spl -#CPQA INCLUDE ../../../data/scc/ho.spl -#CPQA INCLUDE ../../../data/scc/hh.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl +#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl +#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl &FORCE_EVAL &DFT &QS @@ -15,7 +15,7 @@ DISPERSION T &PARAMETER HB_SR_PARAM 4.0 - PARAM_FILE_PATH ../../../data/scc + PARAM_FILE_PATH ../../../data/DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-scc/h2o_hb_corr_2.inp b/tests/DFTB/regtest-scc/h2o_hb_corr_2.inp index 39300cdcfa..2edc375e95 100644 --- a/tests/DFTB/regtest-scc/h2o_hb_corr_2.inp +++ b/tests/DFTB/regtest-scc/h2o_hb_corr_2.inp @@ -1,9 +1,9 @@ -#CPQA INCLUDE ../../../data/scc/scc_parameter +#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table -#CPQA INCLUDE ../../../data/scc/oo.spl -#CPQA INCLUDE ../../../data/scc/oh.spl -#CPQA INCLUDE ../../../data/scc/ho.spl -#CPQA INCLUDE ../../../data/scc/hh.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl +#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl +#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl &FORCE_EVAL &DFT &QS @@ -15,7 +15,7 @@ DISPERSION T &PARAMETER HB_SR_PARAM 3.56 - PARAM_FILE_PATH ../../../data/scc + PARAM_FILE_PATH ../../../data/DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-scc/h2o_md.inp b/tests/DFTB/regtest-scc/h2o_md.inp index 86d1247780..6e77c68ed8 100644 --- a/tests/DFTB/regtest-scc/h2o_md.inp +++ b/tests/DFTB/regtest-scc/h2o_md.inp @@ -1,9 +1,9 @@ -#CPQA INCLUDE ../../../data/scc/scc_parameter +#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table -#CPQA INCLUDE ../../../data/scc/oo.spl -#CPQA INCLUDE ../../../data/scc/oh.spl -#CPQA INCLUDE ../../../data/scc/ho.spl -#CPQA INCLUDE ../../../data/scc/hh.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl +#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl +#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl &FORCE_EVAL &DFT &QS @@ -13,7 +13,7 @@ DO_EWALD T DISPERSION T &PARAMETER - PARAM_FILE_PATH ../../../data/scc + PARAM_FILE_PATH ../../../data/DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-scc/h2o_rtp.inp b/tests/DFTB/regtest-scc/h2o_rtp.inp index 796962627f..0dd5d5d370 100644 --- a/tests/DFTB/regtest-scc/h2o_rtp.inp +++ b/tests/DFTB/regtest-scc/h2o_rtp.inp @@ -1,9 +1,9 @@ -#CPQA INCLUDE ../../../data/scc/scc_parameter +#CPQA INCLUDE ../../../data/DFTB/scc/scc_parameter #CPQA INCLUDE ../uff_table -#CPQA INCLUDE ../../../data/scc/oo.spl -#CPQA INCLUDE ../../../data/scc/oh.spl -#CPQA INCLUDE ../../../data/scc/ho.spl -#CPQA INCLUDE ../../../data/scc/hh.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oo.spl +#CPQA INCLUDE ../../../data/DFTB/scc/oh.spl +#CPQA INCLUDE ../../../data/DFTB/scc/ho.spl +#CPQA INCLUDE ../../../data/DFTB/scc/hh.spl &FORCE_EVAL &DFT &QS @@ -13,7 +13,7 @@ DO_EWALD T DISPERSION T &PARAMETER - PARAM_FILE_PATH ../../../data/scc + PARAM_FILE_PATH ../../../data/DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/DFTB/regtest-scc/test-lsd.inp b/tests/DFTB/regtest-scc/test-lsd.inp index 385a625bc2..0b6965828f 100644 --- a/tests/DFTB/regtest-scc/test-lsd.inp +++ b/tests/DFTB/regtest-scc/test-lsd.inp @@ -6,7 +6,7 @@ &DFTB SELF_CONSISTENT T &PARAMETER - PARAM_FILE_PATH ../../../data/scc + PARAM_FILE_PATH ../../../data/DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../uff_table &END PARAMETER diff --git a/tests/QS/regtest-dm-ls-scf/H2O-32-dftb-ls-2-2.inp b/tests/QS/regtest-dm-ls-scf/H2O-32-dftb-ls-2-2.inp index d27c0aa2cd..570e33b80e 100644 --- a/tests/QS/regtest-dm-ls-scf/H2O-32-dftb-ls-2-2.inp +++ b/tests/QS/regtest-dm-ls-scf/H2O-32-dftb-ls-2-2.inp @@ -11,7 +11,7 @@ DO_EWALD T DISPERSION F &PARAMETER - PARAM_FILE_PATH ../../../data/scc + PARAM_FILE_PATH ../../../data/DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../../../data/uff_table &END PARAMETER diff --git a/tests/QS/regtest-dm-ls-scf/H2O-32-dftb-ls-2.inp b/tests/QS/regtest-dm-ls-scf/H2O-32-dftb-ls-2.inp index 010b134a54..85e81e5e94 100644 --- a/tests/QS/regtest-dm-ls-scf/H2O-32-dftb-ls-2.inp +++ b/tests/QS/regtest-dm-ls-scf/H2O-32-dftb-ls-2.inp @@ -11,7 +11,7 @@ DO_EWALD T DISPERSION F &PARAMETER - PARAM_FILE_PATH ../../../data/scc + PARAM_FILE_PATH ../../../data/DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../../../data/uff_table &END PARAMETER diff --git a/tests/QS/regtest-dm-ls-scf/H2O-32-dftb-ls-3.inp b/tests/QS/regtest-dm-ls-scf/H2O-32-dftb-ls-3.inp index 9b77173f8c..218312b0e6 100644 --- a/tests/QS/regtest-dm-ls-scf/H2O-32-dftb-ls-3.inp +++ b/tests/QS/regtest-dm-ls-scf/H2O-32-dftb-ls-3.inp @@ -11,7 +11,7 @@ DO_EWALD T DISPERSION F &PARAMETER - PARAM_FILE_PATH ../../../data/scc + PARAM_FILE_PATH ../../../data/DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../../../data/uff_table &END PARAMETER diff --git a/tests/QS/regtest-dm-ls-scf/H2O-32-dftb-ls-4.inp b/tests/QS/regtest-dm-ls-scf/H2O-32-dftb-ls-4.inp index 62058850ab..edfca84ffe 100644 --- a/tests/QS/regtest-dm-ls-scf/H2O-32-dftb-ls-4.inp +++ b/tests/QS/regtest-dm-ls-scf/H2O-32-dftb-ls-4.inp @@ -11,7 +11,7 @@ DO_EWALD T DISPERSION F &PARAMETER - PARAM_FILE_PATH ../../../data/scc + PARAM_FILE_PATH ../../../data/DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../../../data/uff_table &END PARAMETER diff --git a/tests/QS/regtest-dm-ls-scf/H2O-32-dftb-ls-5.inp b/tests/QS/regtest-dm-ls-scf/H2O-32-dftb-ls-5.inp index 9230e86cfc..643b0b2941 100644 --- a/tests/QS/regtest-dm-ls-scf/H2O-32-dftb-ls-5.inp +++ b/tests/QS/regtest-dm-ls-scf/H2O-32-dftb-ls-5.inp @@ -11,7 +11,7 @@ DO_EWALD T DISPERSION F &PARAMETER - PARAM_FILE_PATH ../../../data/scc + PARAM_FILE_PATH ../../../data/DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../../../data/uff_table &END PARAMETER diff --git a/tests/QS/regtest-dm-ls-scf/H2O-32-dftb-ls-6.inp b/tests/QS/regtest-dm-ls-scf/H2O-32-dftb-ls-6.inp index 1c15ffd549..1a918639f6 100644 --- a/tests/QS/regtest-dm-ls-scf/H2O-32-dftb-ls-6.inp +++ b/tests/QS/regtest-dm-ls-scf/H2O-32-dftb-ls-6.inp @@ -11,7 +11,7 @@ DO_EWALD T DISPERSION F &PARAMETER - PARAM_FILE_PATH ../../../data/scc + PARAM_FILE_PATH ../../../data/DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../../../data/uff_table &END PARAMETER diff --git a/tests/QS/regtest-dm-ls-scf/H2O-32-dftb-ls-7.inp b/tests/QS/regtest-dm-ls-scf/H2O-32-dftb-ls-7.inp index 5e0dd041eb..f04ed5e6d1 100644 --- a/tests/QS/regtest-dm-ls-scf/H2O-32-dftb-ls-7.inp +++ b/tests/QS/regtest-dm-ls-scf/H2O-32-dftb-ls-7.inp @@ -11,7 +11,7 @@ DO_EWALD T DISPERSION F &PARAMETER - PARAM_FILE_PATH ../../../data/scc + PARAM_FILE_PATH ../../../data/DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../../../data/uff_table &END PARAMETER diff --git a/tests/QS/regtest-dm-ls-scf/H2O-32-dftb-ls-8.inp b/tests/QS/regtest-dm-ls-scf/H2O-32-dftb-ls-8.inp index ab67bcdbd5..2e32bf6df7 100644 --- a/tests/QS/regtest-dm-ls-scf/H2O-32-dftb-ls-8.inp +++ b/tests/QS/regtest-dm-ls-scf/H2O-32-dftb-ls-8.inp @@ -11,7 +11,7 @@ DO_EWALD T DISPERSION F &PARAMETER - PARAM_FILE_PATH ../../../data/scc + PARAM_FILE_PATH ../../../data/DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../../../data/uff_table &END PARAMETER diff --git a/tests/QS/regtest-dm-ls-scf/H2O-32-dftb-trs4-dyn.inp b/tests/QS/regtest-dm-ls-scf/H2O-32-dftb-trs4-dyn.inp index 87eda0aa4c..9b9c790e14 100644 --- a/tests/QS/regtest-dm-ls-scf/H2O-32-dftb-trs4-dyn.inp +++ b/tests/QS/regtest-dm-ls-scf/H2O-32-dftb-trs4-dyn.inp @@ -11,7 +11,7 @@ DO_EWALD T DISPERSION F &PARAMETER - PARAM_FILE_PATH ../../../data/scc + PARAM_FILE_PATH ../../../data/DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../../../data/uff_table &END PARAMETER diff --git a/tests/QS/regtest-dm-ls-scf/H2O-32-dftb-trs4.inp b/tests/QS/regtest-dm-ls-scf/H2O-32-dftb-trs4.inp index ffe7a0b53d..08b770ac5c 100644 --- a/tests/QS/regtest-dm-ls-scf/H2O-32-dftb-trs4.inp +++ b/tests/QS/regtest-dm-ls-scf/H2O-32-dftb-trs4.inp @@ -11,7 +11,7 @@ DO_EWALD T DISPERSION F &PARAMETER - PARAM_FILE_PATH ../../../data/scc + PARAM_FILE_PATH ../../../data/DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../../../data/uff_table &END PARAMETER diff --git a/tests/QS/regtest-dm-ls-scf/H2O-chebyshev-01.inp b/tests/QS/regtest-dm-ls-scf/H2O-chebyshev-01.inp index 442fb90aef..735b8efdb5 100644 --- a/tests/QS/regtest-dm-ls-scf/H2O-chebyshev-01.inp +++ b/tests/QS/regtest-dm-ls-scf/H2O-chebyshev-01.inp @@ -11,7 +11,7 @@ DO_EWALD T DISPERSION F &PARAMETER - PARAM_FILE_PATH ../../../data/scc + PARAM_FILE_PATH ../../../data/DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../../../data/uff_table &END PARAMETER diff --git a/tests/QS/regtest-dm-ls-scf/H2O-dftb-tc2-1.inp b/tests/QS/regtest-dm-ls-scf/H2O-dftb-tc2-1.inp index 8a07d158c8..390af11c21 100644 --- a/tests/QS/regtest-dm-ls-scf/H2O-dftb-tc2-1.inp +++ b/tests/QS/regtest-dm-ls-scf/H2O-dftb-tc2-1.inp @@ -11,7 +11,7 @@ DO_EWALD T DISPERSION F &PARAMETER - PARAM_FILE_PATH ../../../data/scc + PARAM_FILE_PATH ../../../data/DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../../../data/uff_table &END PARAMETER diff --git a/tests/QS/regtest-dm-ls-scf/H2O-dftb-tc2-2.inp b/tests/QS/regtest-dm-ls-scf/H2O-dftb-tc2-2.inp index 60accb14af..5ec540d6c6 100644 --- a/tests/QS/regtest-dm-ls-scf/H2O-dftb-tc2-2.inp +++ b/tests/QS/regtest-dm-ls-scf/H2O-dftb-tc2-2.inp @@ -11,7 +11,7 @@ DO_EWALD T DISPERSION F &PARAMETER - PARAM_FILE_PATH ../../../data/scc + PARAM_FILE_PATH ../../../data/DFTB/scc PARAM_FILE_NAME scc_parameter UFF_FORCE_FIELD ../../../data/uff_table &END PARAMETER