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GFN-xTB support added (via tblite)
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Lines changed: 109125 additions & 6 deletions

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‎Makefile‎

Lines changed: 120 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -20,7 +20,7 @@ FFLAGS = -fno-align-commons -fallow-argument-mismatch -O1 #-ffree-form #-Wall
2020
#LINKFLAGS = -static-libgcc -fopenmp -llapack -lblas -lfftw3 -fno-align-commons # normal version
2121
#LINKFLAGS = -static-libgcc -fopenmp -llapack -lblas -lfftw3 -fno-align-commons -g -ffpe-trap=zero,invalid,overflow,underflow # debug version!
2222
# link against Intel MKL, has been tested with GNU Fortran MPI compiler
23-
LINKFLAGS = -static-libgcc -fopenmp -L${MKLROOT}/lib/intel64 -Wl,--no-as-needed -lmkl_intel_ilp64 -lmkl_gnu_thread -lmkl_core -lgomp -lpthread -lm -ldl
23+
LINKFLAGS = -static-libgcc -fopenmp -L${MKLROOT}/lib/intel64 -Wl,--no-as-needed -lmkl_intel_lp64 -lmkl_gnu_thread -lmkl_core -lgomp -lpthread -lm -ldl
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# Targets by default
@@ -93,6 +93,118 @@ OBJS = general.o evb_mod.o qmdff.o lm_module.o debug.o h2co_mod.o \
9393
lm_qmdff.o water_init.o egrad_water.o ev_coord_init.o \
9494
external_grad.o custom_init.o custom_grad.o \
9595
\
96+
mctc/env/accuracy.o mctc/env/error.o mctc/env/system.o \
97+
mctc/env/testing.o mctc/env.o mctc/io/codata2018.o mctc/io/constants.o \
98+
mctc/io/convert.o mctc/io/filetype.o mctc/io/math.o \
99+
mctc/io/resize.o mctc/io/symbols.o mctc/io/structure/info.o \
100+
mctc/io/structure.o mctc/io/utils.o \
101+
mctc/io/read/aims.o mctc/io/read/ctfile.o \
102+
mctc/io/read/gaussian.o mctc/io/read/genformat.o mctc/io/read/pdb.o \
103+
mctc/io/read/qchem.o mctc/io/read/turbomole.o \
104+
mctc/io/read/vasp.o mctc/io/read/xyz.o mctc/io/read.o \
105+
mctc/io/resize.o mctc/io/structure.o mctc/io/symbols.o \
106+
mctc/io/utils.o mctc/io/write/aims.o mctc/io/write/ctfile.o \
107+
mctc/io/write/gaussian.o mctc/io/write/genformat.o \
108+
mctc/io/write/pdb.o mctc/io/write/qchem.o mctc/io/write/turbomole.o \
109+
mctc/io/write/vasp.o mctc/io/write/xyz.o \
110+
mctc/io/write.o mctc/env.o mctc/io.o mctc/version.o \
111+
\
112+
dftd3/dftd3/cutoff.o dftd3/dftd3/blas.o dftd3/dftd3/damping.o \
113+
dftd3/dftd3/data/covrad.o dftd3/dftd3/data/r4r2.o \
114+
dftd3/dftd3/data/vdwrad.o dftd3/dftd3/data.o \
115+
dftd3/dftd3/reference.o dftd3/dftd3/model.o dftd3/dftd3/ncoord.o \
116+
dftd3/dftd3/disp.o dftd3/dftd3/damping/atm.o dftd3/dftd3/param.o \
117+
dftd3/dftd3/damping/mzero.o dftd3/dftd3/damping/optimizedpower.o \
118+
dftd3/dftd3/damping/rational.o dftd3/dftd3/damping/zero.o \
119+
dftd3/dftd3/version.o \
120+
dftd3/dftd3.o \
121+
\
122+
multicharge/cutoff.o multicharge/data/covrad.o multicharge/data.o \
123+
multicharge/blas.o multicharge/ewald.o multicharge/lapack.o \
124+
multicharge/wignerseitz.o multicharge/model.o multicharge/ncoord.o \
125+
multicharge/output.o multicharge/param/eeq2019.o multicharge/param.o \
126+
multicharge/version.o multicharge.o \
127+
\
128+
dftd4/dftd4/cutoff.o dftd4/dftd4/blas.o dftd4/dftd4/charge.o \
129+
dftd4/dftd4/damping.o dftd4/dftd4/data/covrad.o dftd4/dftd4/data/en.o \
130+
dftd4/dftd4/data/hardness.o dftd4/dftd4/data/r4r2.o \
131+
dftd4/dftd4/data/zeff.o dftd4/dftd4/data.o dftd4/dftd4/reference.o \
132+
dftd4/dftd4/model.o dftd4/dftd4/ncoord.o \
133+
dftd4/dftd4/disp.o dftd4/dftd4/numdiff.o dftd4/dftd4/damping/atm.o \
134+
dftd4/dftd4/damping/rational.o dftd4/dftd4/param.o \
135+
dftd4/dftd4/version.o dftd4/dftd4.o \
136+
\
137+
tomlf/tomlf/constants.o tomlf/tomlf/datetime.o tomlf/tomlf/error.o \
138+
tomlf/tomlf/utils/io.o tomlf/tomlf/utils.o tomlf/tomlf/type/value.o \
139+
tomlf/tomlf/structure/list.o tomlf/tomlf/structure/map.o \
140+
tomlf/tomlf/structure/node.o tomlf/tomlf/structure/array_list.o \
141+
tomlf/tomlf/structure/ordered_map.o tomlf/tomlf/structure.o \
142+
tomlf/tomlf/type/array.o tomlf/tomlf/type/keyval.o \
143+
tomlf/tomlf/type/table.o tomlf/tomlf/type.o \
144+
tomlf/tomlf/build/keyval.o \
145+
tomlf/tomlf/build/array.o tomlf/tomlf/build/merge.o \
146+
tomlf/tomlf/build/table.o tomlf/tomlf/build/path.o tomlf/tomlf/build.o \
147+
tomlf/tomlf/de/token.o tomlf/tomlf/terminal.o tomlf/tomlf/diagnostic.o \
148+
tomlf/tomlf/de/context.o tomlf/tomlf/de/abc.o tomlf/tomlf/de/lexer.o \
149+
tomlf/tomlf/de/parser.o tomlf/tomlf/de.o tomlf/tomlf/ser.o \
150+
tomlf/tomlf/utils/sort.o tomlf/tomlf/version.o \
151+
tomlf/tomlf.o \
152+
\
153+
tblite/adjlist.o tblite/basis/type.o tblite/basis/ortho.o \
154+
tblite/basis/slater.o tblite/basis.o tblite/blas/level1.o \
155+
tblite/blas/level2.o tblite/blas/level3.o tblite/blas.o \
156+
tblite/container/cache.o tblite/scf/info.o tblite/integral/type.o \
157+
tblite/wavefunction/spin.o tblite/scf/potential.o \
158+
tblite/wavefunction/type.o tblite/container/type.o \
159+
tblite/output/format.o \
160+
tblite/container/list.o tblite/container.o \
161+
tblite/disp/cache.o tblite/cutoff.o tblite/disp/type.o \
162+
tblite/disp/d3.o tblite/disp/d4.o tblite/disp.o \
163+
tblite/wavefunction/fermi.o tblite/wavefunction/mulliken.o \
164+
tblite/coulomb/ewald.o tblite/wignerseitz.o tblite/coulomb/cache.o \
165+
tblite/coulomb/type.o tblite/coulomb/charge/type.o \
166+
tblite/coulomb/charge/effective.o tblite/coulomb/charge/gamma.o \
167+
tblite/coulomb/charge.o tblite/data/covrad.o tblite/ncoord/type.o \
168+
tblite/ncoord/gfn.o tblite/coulomb/multipole.o \
169+
tblite/coulomb/thirdorder.o tblite/coulomb.o \
170+
tblite/xtb/coulomb.o tblite/lapack/getrf.o tblite/lapack/getri.o \
171+
tblite/lapack/getrs.o tblite/lapack.o tblite/scf/mixer/type.o \
172+
tblite/scf/mixer/broyden.o tblite/scf/mixer.o \
173+
tblite/scf/solver.o \
174+
tblite/scf/iterator.o tblite/container/type.o \
175+
tblite/container/list.o tblite/container.o \
176+
tblite/ncoord/exp.o tblite/data/covrad_ceh.o \
177+
tblite/ncoord/ceh_std.o tblite/ncoord/ceh_en.o tblite/ncoord.o \
178+
tblite/toml.o tblite/param/serde.o \
179+
tblite/param/charge.o tblite/param/dispersion.o \
180+
tblite/data/paulingen.o \
181+
tblite/param/element.o tblite/param/halogen.o \
182+
tblite/param/hamiltonian.o tblite/param/multipole.o \
183+
tblite/param/repulsion.o tblite/param/thirdorder.o \
184+
tblite/param/mask.o tblite/param.o tblite/ceh/h0.o \
185+
tblite/ceh/calculator.o tblite/context/logger.o \
186+
tblite/context/terminal.o tblite/context/solver.o \
187+
tblite/lapack/sygvd.o tblite/lapack/sygst.o tblite/lapack/potrf.o \
188+
tblite/lapack/sygvr.o tblite/lapack/solver.o \
189+
tblite/context/type.o tblite/context.o tblite/integral/trafo.o \
190+
tblite/integral/diat_trafo.o tblite/integral/dipole.o \
191+
tblite/integral/multipole.o tblite/data/atomicrad.o tblite/xtb/spec.o \
192+
tblite/xtb/h0.o tblite/repulsion/type.o tblite/classical/halogen.o \
193+
tblite/repulsion/effective.o tblite/repulsion.o tblite/xtb/calculator.o \
194+
tblite/wavefunction/guess.o tblite/wavefunction.o tblite/scf.o \
195+
tblite/external/field.o tblite/timer.o tblite/ceh/ceh.o \
196+
tblite/results.o tblite/xtb/singlepoint.o tblite/xtb/gfn1.o \
197+
tblite/xtb/gfn2.o tblite/xtb/ipea1.o tblite/version.o \
198+
tblite/api/version.o tblite/api/utils.o tblite/api/error.o \
199+
tblite/api/table.o tblite/api/result.o tblite/api/structure.o \
200+
tblite/api/context.o tblite/api/param.o \
201+
tblite/xtb.o tblite/mesh/lebedev.o tblite/solvation/born.o \
202+
tblite/solvation/data.o tblite/solvation/type.o tblite/solvation/alpb.o \
203+
tblite/solvation/cpcm_dd.o tblite/solvation/cpcm.o \
204+
tblite/solvation/input.o tblite/solvation.o tblite/data/spin.o \
205+
tblite/spin.o tblite/api/calculator.o tblite/api/container.o \
206+
egrad_tblite.o \
207+
\
96208
egrad_ch4oh.o util_ch4oh.o egrad_h3.o \
97209
numeral.o getnumb.o getstring.o torphase.o egrad_ch4h.o \
98210
util_ch4h.o egrad_brh2.o egrad_oh3.o util_oh3.o egrad_geh4oh.o\
@@ -116,6 +228,10 @@ all: $(OBJS) $(EXES)
116228
%.o: %.f90
117229
$(FC) $(FFLAGS) -c $< -o $@
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%.o: %.F90
232+
$(FC) $(FFLAGS) -c $< -o $@
233+
234+
119235
#Create the library-file
120236
$(LIBRARY): $(OBJS)
121237
ar -crusv $(LIBRARY) $(OBJS)
@@ -134,6 +250,9 @@ $(LIBRARY): $(OBJS)
134250
#remove all object and executable data
135251
clean:
136252
rm -f *.o $(PROG)
253+
rm -f */*.o $(PROG)
254+
rm -f */*/*.o $(PROG)
255+
rm -f */*/*/*.o $(PROG)
137256
rm -f *.x $(PROG)
138257
rm -f *.mod $(PROG)
139258
rm -f libqmdff.a

‎examples/dynamic/ionic_xtb/dynamic.key‎

Lines changed: 21 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,21 @@
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pes gfn-xtb
2+
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gfn-xtb {
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hamiltonian gfn2-xtb
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solv_model alpb
6+
solv_spec ethanol
7+
# solv_epsilon 70.0
8+
}
9+
10+
xyzstart start.xyz
11+
12+
ensemble nvt
13+
steps 1000
14+
deltat 1
15+
tdump 10
16+
17+
nvt {
18+
temp 400
19+
thermostat nose-hoover
20+
}
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‎examples/dynamic/ionic_xtb/start.xyz‎

Lines changed: 47 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,47 @@
1+
45
2+
3+
N -3.67706951359082 4.13872726366275 -0.00000291189006
4+
C -2.48629448604550 4.52060315401671 0.44226193435852
5+
C -3.50864587115474 3.49116611141137 -1.19778965209212
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C -2.18041187191560 3.48350638963825 -1.45958804921686
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N -1.56148059264157 4.11589045021537 -0.41498434963704
8+
C -0.13484816053980 4.38714924429508 -0.30983464740451
9+
C 0.66325531682680 3.15509055092570 0.07162755277268
10+
H -0.01631394019612 5.18363228372402 0.42385749997905
11+
H 0.17853078033409 4.79556320864391 -1.26984150308997
12+
C 2.15062906367045 3.46316728771788 0.11578470047621
13+
H 0.46969945064607 2.35628721043420 -0.65245792067775
14+
H 0.32330473409973 2.78334175507183 1.04409811483492
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C 2.98188906222665 2.25563388238912 0.49579014688712
16+
H 2.34690857032123 4.27207488726001 0.82418431683942
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H 2.48300448874515 3.83972465628480 -0.85501369686514
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C 4.46723012101061 2.53928944909587 0.56017338825414
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H 2.82684486031259 1.42946733974168 -0.20869184807269
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H 2.67705190119955 1.85700076020465 1.47123524261628
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C 5.35411188958060 1.37182279987658 0.89897777244511
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H 5.06628563727782 0.94450464923240 1.86272081358732
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H 6.39316543188222 1.69077929355359 0.93349354579608
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H 5.23710594307249 0.58043439535319 0.15428076285131
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O 4.90995064888422 3.64085739683407 0.35311818916911
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H -2.32068214854946 5.12379917625606 1.31785807864537
27+
H -4.34129132978185 3.11437958200044 -1.76408673365665
28+
H -1.63286356493037 3.12034290279854 -2.31027809224775
29+
C -4.93839217293206 4.38295845619781 0.67332914270972
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H -4.82019197787005 5.24787928120826 1.32141011643327
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H -5.23270827804386 3.50469607619680 1.24727157205825
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H -5.69629854096068 4.60885172565049 -0.07247187583665
33+
O -2.14795540269285 8.46861875425089 -2.85971480644810
34+
F 0.82156967063406 8.61279621427576 -2.50392678746423
35+
S -1.48808871475145 7.49700955769826 -2.04885306526448
36+
O -1.00737159590583 6.28231968453862 -2.64811084387766
37+
F -4.81127010878694 8.88415169131355 -1.82808629301146
38+
C 0.05881055910355 8.32370400855057 -1.45765584784662
39+
F -0.20592722799409 9.43316038217471 -0.79530104053425
40+
O -2.92321832928730 9.35032872526175 0.28425458527642
41+
C -4.82856588745059 7.98041159875432 -0.87325980596478
42+
N -2.23899369556297 7.09311578905172 -0.71659344609055
43+
F 0.74493266665278 7.50389986954677 -0.65321926617413
44+
F -5.84606295071856 8.23947834338472 -0.05683006901952
45+
S -3.25056471018003 7.97304152792432 0.11450665614974
46+
F -5.04178523669063 6.77701560591641 -1.42298970338318
47+
O -3.59703448730621 7.18620662746099 1.27373812362634

‎src/Makefile‎

Lines changed: 120 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -20,7 +20,7 @@ FFLAGS = -fno-align-commons -fallow-argument-mismatch -O1 #-ffree-form #-Wall
2020
#LINKFLAGS = -static-libgcc -fopenmp -llapack -lblas -lfftw3 -fno-align-commons # normal version
2121
#LINKFLAGS = -static-libgcc -fopenmp -llapack -lblas -lfftw3 -fno-align-commons -g -ffpe-trap=zero,invalid,overflow,underflow # debug version!
2222
# link against Intel MKL, has been tested with GNU Fortran MPI compiler
23-
LINKFLAGS = -static-libgcc -fopenmp -L${MKLROOT}/lib/intel64 -Wl,--no-as-needed -lmkl_intel_ilp64 -lmkl_gnu_thread -lmkl_core -lgomp -lpthread -lm -ldl
23+
LINKFLAGS = -static-libgcc -fopenmp -L${MKLROOT}/lib/intel64 -Wl,--no-as-needed -lmkl_intel_lp64 -lmkl_gnu_thread -lmkl_core -lgomp -lpthread -lm -ldl
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# Targets by default
@@ -93,6 +93,118 @@ OBJS = general.o evb_mod.o qmdff.o lm_module.o debug.o h2co_mod.o \
9393
lm_qmdff.o water_init.o egrad_water.o ev_coord_init.o \
9494
external_grad.o custom_init.o custom_grad.o \
9595
\
96+
mctc/env/accuracy.o mctc/env/error.o mctc/env/system.o \
97+
mctc/env/testing.o mctc/env.o mctc/io/codata2018.o mctc/io/constants.o \
98+
mctc/io/convert.o mctc/io/filetype.o mctc/io/math.o \
99+
mctc/io/resize.o mctc/io/symbols.o mctc/io/structure/info.o \
100+
mctc/io/structure.o mctc/io/utils.o \
101+
mctc/io/read/aims.o mctc/io/read/ctfile.o \
102+
mctc/io/read/gaussian.o mctc/io/read/genformat.o mctc/io/read/pdb.o \
103+
mctc/io/read/qchem.o mctc/io/read/turbomole.o \
104+
mctc/io/read/vasp.o mctc/io/read/xyz.o mctc/io/read.o \
105+
mctc/io/resize.o mctc/io/structure.o mctc/io/symbols.o \
106+
mctc/io/utils.o mctc/io/write/aims.o mctc/io/write/ctfile.o \
107+
mctc/io/write/gaussian.o mctc/io/write/genformat.o \
108+
mctc/io/write/pdb.o mctc/io/write/qchem.o mctc/io/write/turbomole.o \
109+
mctc/io/write/vasp.o mctc/io/write/xyz.o \
110+
mctc/io/write.o mctc/env.o mctc/io.o mctc/version.o \
111+
\
112+
dftd3/dftd3/cutoff.o dftd3/dftd3/blas.o dftd3/dftd3/damping.o \
113+
dftd3/dftd3/data/covrad.o dftd3/dftd3/data/r4r2.o \
114+
dftd3/dftd3/data/vdwrad.o dftd3/dftd3/data.o \
115+
dftd3/dftd3/reference.o dftd3/dftd3/model.o dftd3/dftd3/ncoord.o \
116+
dftd3/dftd3/disp.o dftd3/dftd3/damping/atm.o dftd3/dftd3/param.o \
117+
dftd3/dftd3/damping/mzero.o dftd3/dftd3/damping/optimizedpower.o \
118+
dftd3/dftd3/damping/rational.o dftd3/dftd3/damping/zero.o \
119+
dftd3/dftd3/version.o \
120+
dftd3/dftd3.o \
121+
\
122+
multicharge/cutoff.o multicharge/data/covrad.o multicharge/data.o \
123+
multicharge/blas.o multicharge/ewald.o multicharge/lapack.o \
124+
multicharge/wignerseitz.o multicharge/model.o multicharge/ncoord.o \
125+
multicharge/output.o multicharge/param/eeq2019.o multicharge/param.o \
126+
multicharge/version.o multicharge.o \
127+
\
128+
dftd4/dftd4/cutoff.o dftd4/dftd4/blas.o dftd4/dftd4/charge.o \
129+
dftd4/dftd4/damping.o dftd4/dftd4/data/covrad.o dftd4/dftd4/data/en.o \
130+
dftd4/dftd4/data/hardness.o dftd4/dftd4/data/r4r2.o \
131+
dftd4/dftd4/data/zeff.o dftd4/dftd4/data.o dftd4/dftd4/reference.o \
132+
dftd4/dftd4/model.o dftd4/dftd4/ncoord.o \
133+
dftd4/dftd4/disp.o dftd4/dftd4/numdiff.o dftd4/dftd4/damping/atm.o \
134+
dftd4/dftd4/damping/rational.o dftd4/dftd4/param.o \
135+
dftd4/dftd4/version.o dftd4/dftd4.o \
136+
\
137+
tomlf/tomlf/constants.o tomlf/tomlf/datetime.o tomlf/tomlf/error.o \
138+
tomlf/tomlf/utils/io.o tomlf/tomlf/utils.o tomlf/tomlf/type/value.o \
139+
tomlf/tomlf/structure/list.o tomlf/tomlf/structure/map.o \
140+
tomlf/tomlf/structure/node.o tomlf/tomlf/structure/array_list.o \
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tomlf/tomlf/structure/ordered_map.o tomlf/tomlf/structure.o \
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tomlf/tomlf/type/array.o tomlf/tomlf/type/keyval.o \
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tomlf/tomlf/type/table.o tomlf/tomlf/type.o \
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tomlf/tomlf/build/keyval.o \
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tomlf/tomlf/build/array.o tomlf/tomlf/build/merge.o \
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tomlf/tomlf/build/table.o tomlf/tomlf/build/path.o tomlf/tomlf/build.o \
147+
tomlf/tomlf/de/token.o tomlf/tomlf/terminal.o tomlf/tomlf/diagnostic.o \
148+
tomlf/tomlf/de/context.o tomlf/tomlf/de/abc.o tomlf/tomlf/de/lexer.o \
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tomlf/tomlf/de/parser.o tomlf/tomlf/de.o tomlf/tomlf/ser.o \
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tomlf/tomlf/utils/sort.o tomlf/tomlf/version.o \
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tomlf/tomlf.o \
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\
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tblite/adjlist.o tblite/basis/type.o tblite/basis/ortho.o \
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tblite/basis/slater.o tblite/basis.o tblite/blas/level1.o \
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tblite/blas/level2.o tblite/blas/level3.o tblite/blas.o \
156+
tblite/container/cache.o tblite/scf/info.o tblite/integral/type.o \
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tblite/wavefunction/spin.o tblite/scf/potential.o \
158+
tblite/wavefunction/type.o tblite/container/type.o \
159+
tblite/output/format.o \
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tblite/container/list.o tblite/container.o \
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tblite/disp/cache.o tblite/cutoff.o tblite/disp/type.o \
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tblite/disp/d3.o tblite/disp/d4.o tblite/disp.o \
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tblite/wavefunction/fermi.o tblite/wavefunction/mulliken.o \
164+
tblite/coulomb/ewald.o tblite/wignerseitz.o tblite/coulomb/cache.o \
165+
tblite/coulomb/type.o tblite/coulomb/charge/type.o \
166+
tblite/coulomb/charge/effective.o tblite/coulomb/charge/gamma.o \
167+
tblite/coulomb/charge.o tblite/data/covrad.o tblite/ncoord/type.o \
168+
tblite/ncoord/gfn.o tblite/coulomb/multipole.o \
169+
tblite/coulomb/thirdorder.o tblite/coulomb.o \
170+
tblite/xtb/coulomb.o tblite/lapack/getrf.o tblite/lapack/getri.o \
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tblite/lapack/getrs.o tblite/lapack.o tblite/scf/mixer/type.o \
172+
tblite/scf/mixer/broyden.o tblite/scf/mixer.o \
173+
tblite/scf/solver.o \
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tblite/scf/iterator.o tblite/container/type.o \
175+
tblite/container/list.o tblite/container.o \
176+
tblite/ncoord/exp.o tblite/data/covrad_ceh.o \
177+
tblite/ncoord/ceh_std.o tblite/ncoord/ceh_en.o tblite/ncoord.o \
178+
tblite/toml.o tblite/param/serde.o \
179+
tblite/param/charge.o tblite/param/dispersion.o \
180+
tblite/data/paulingen.o \
181+
tblite/param/element.o tblite/param/halogen.o \
182+
tblite/param/hamiltonian.o tblite/param/multipole.o \
183+
tblite/param/repulsion.o tblite/param/thirdorder.o \
184+
tblite/param/mask.o tblite/param.o tblite/ceh/h0.o \
185+
tblite/ceh/calculator.o tblite/context/logger.o \
186+
tblite/context/terminal.o tblite/context/solver.o \
187+
tblite/lapack/sygvd.o tblite/lapack/sygst.o tblite/lapack/potrf.o \
188+
tblite/lapack/sygvr.o tblite/lapack/solver.o \
189+
tblite/context/type.o tblite/context.o tblite/integral/trafo.o \
190+
tblite/integral/diat_trafo.o tblite/integral/dipole.o \
191+
tblite/integral/multipole.o tblite/data/atomicrad.o tblite/xtb/spec.o \
192+
tblite/xtb/h0.o tblite/repulsion/type.o tblite/classical/halogen.o \
193+
tblite/repulsion/effective.o tblite/repulsion.o tblite/xtb/calculator.o \
194+
tblite/wavefunction/guess.o tblite/wavefunction.o tblite/scf.o \
195+
tblite/external/field.o tblite/timer.o tblite/ceh/ceh.o \
196+
tblite/results.o tblite/xtb/singlepoint.o tblite/xtb/gfn1.o \
197+
tblite/xtb/gfn2.o tblite/xtb/ipea1.o tblite/version.o \
198+
tblite/api/version.o tblite/api/utils.o tblite/api/error.o \
199+
tblite/api/table.o tblite/api/result.o tblite/api/structure.o \
200+
tblite/api/context.o tblite/api/param.o \
201+
tblite/xtb.o tblite/mesh/lebedev.o tblite/solvation/born.o \
202+
tblite/solvation/data.o tblite/solvation/type.o tblite/solvation/alpb.o \
203+
tblite/solvation/cpcm_dd.o tblite/solvation/cpcm.o \
204+
tblite/solvation/input.o tblite/solvation.o tblite/data/spin.o \
205+
tblite/spin.o tblite/api/calculator.o tblite/api/container.o \
206+
egrad_tblite.o \
207+
\
96208
egrad_ch4oh.o util_ch4oh.o egrad_h3.o \
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numeral.o getnumb.o getstring.o torphase.o egrad_ch4h.o \
98210
util_ch4h.o egrad_brh2.o egrad_oh3.o util_oh3.o egrad_geh4oh.o\
@@ -116,6 +228,10 @@ all: $(OBJS) $(EXES)
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%.o: %.f90
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$(FC) $(FFLAGS) -c $< -o $@
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%.o: %.F90
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$(FC) $(FFLAGS) -c $< -o $@
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#Create the library-file
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$(LIBRARY): $(OBJS)
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ar -crusv $(LIBRARY) $(OBJS)
@@ -134,6 +250,9 @@ $(LIBRARY): $(OBJS)
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#remove all object and executable data
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clean:
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rm -f *.o $(PROG)
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rm -f */*.o $(PROG)
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rm -f */*/*.o $(PROG)
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rm -f */*/*/*.o $(PROG)
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rm -f *.x $(PROG)
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rm -f *.mod $(PROG)
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rm -f libqmdff.a

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