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676991d
First draft of reshaped anharmonic_free_energy
OrbitalC Feb 6, 2025
62f0086
First draft for cleaner anharmonic free energy and other thermodynami…
OrbitalC Feb 13, 2025
ac42a62
Small correction for cumulants and added some printing of results
OrbitalC Feb 14, 2025
2b17875
Actually computing correction to the heat capacity with first order c…
OrbitalC Feb 16, 2025
c3e0ecb
Faster elastic properties with third order, correcting some typos and…
OrbitalC Feb 17, 2025
396ed74
Getting closer to a clean anharmonic_free_energy
OrbitalC Feb 18, 2025
3497682
Correcting a qpoint fetch on the full grid instead of the irreducible…
OrbitalC Apr 1, 2025
d84de6a
Setting real to right precision
OrbitalC Apr 4, 2025
e32d7b3
Fix some prefactor for quantum fourthorder
OrbitalC Apr 4, 2025
c16073d
Fixing Fourier transform fourthorder
OrbitalC Apr 8, 2025
315ebb5
First part of big cleanup: MD-TDEP
OrbitalC May 20, 2025
18aafb3
forgot to add the main.f90
OrbitalC May 20, 2025
e95f9db
Fix for the block averaging in anharmonic_free_energy
OrbitalC May 20, 2025
3c58dcc
A little bit of cleaning
OrbitalC May 20, 2025
32f6825
A bit of cleaning and some fix
OrbitalC May 20, 2025
3a8c5d7
More cleaning, and work in Voigt notation for stress
OrbitalC May 21, 2025
8a47a5b
fix bugs
ejmeitz Mar 20, 2026
b9b53b9
remove unneeded options, check build
ejmeitz Mar 20, 2026
56f049c
seems mostly right now
ejmeitz Mar 20, 2026
abbeb76
add tests, update manual
ejmeitz Mar 24, 2026
7eebac6
fix makefile, remove argon test
ejmeitz Mar 24, 2026
99681e6
typo....
ejmeitz Mar 24, 2026
250e0bf
round parsed values to 7 sig-figs
ejmeitz Mar 24, 2026
58030d9
typo in reference
ejmeitz Mar 24, 2026
845b1f3
update reference data
ejmeitz Mar 26, 2026
9636b30
try rtol, atol
ejmeitz Mar 30, 2026
7617cda
calculate ref data withou MPI
ejmeitz Mar 30, 2026
3bd8189
Merge branch 'main' into ethan-afe
ejmeitz Mar 31, 2026
cd5674f
update manual eqns, make tests use smaller q-grid
ejmeitz Apr 3, 2026
eabfb54
Merge branch 'ethan-afe' of https://github.com/ejmeitz/tdep into etha…
ejmeitz Apr 3, 2026
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15 changes: 9 additions & 6 deletions src/anharmonic_free_energy/Makefile
Original file line number Diff line number Diff line change
Expand Up @@ -3,7 +3,7 @@ CODE=anharmonic_free_energy
PROG=../../build/$(CODE)/$(CODE)
OBJECT_PATH=../../build/$(CODE)/

OBJS = $(OBJECT_PATH)main.o $(OBJECT_PATH)options.o $(OBJECT_PATH)energy.o $(OBJECT_PATH)epot.o
OBJS = $(OBJECT_PATH)main.o $(OBJECT_PATH)lo_thermodynamic_helpers.o $(OBJECT_PATH)options.o $(OBJECT_PATH)thirdorder.o $(OBJECT_PATH)fourthorder.o $(OBJECT_PATH)epot.o

LPATH = -L../../lib $(blaslapackLPATH) $(incLPATHhdf) $(incLPATHmpi)
IPATH = -I../../inc/libolle -I../../inc/libflap $(blaslapackIPATH) $(incIPATHhdf) $(incIPATHmpi)
Expand All @@ -24,12 +24,15 @@ clean:
.f90.o:
$(F90) $(F90FLAGS) -c $< $(LIBS)

$(OBJECT_PATH)main.o: main.f90 $(OBJECT_PATH)options.o $(OBJECT_PATH)energy.o $(OBJECT_PATH)epot.o
$(OBJECT_PATH)main.o: main.f90 $(OBJECT_PATH)options.o $(OBJECT_PATH)lo_thermodynamic_helpers.o $(OBJECT_PATH)thirdorder.o $(OBJECT_PATH)fourthorder.o $(OBJECT_PATH)epot.o
$(F90) $(F90FLAGS) -c main.f90 $(LIBS) -o $@
$(OBJECT_PATH)energy.o: $(OBJECT_PATH)options.o
$(F90) $(F90FLAGS) -c energy.f90 $(LIBS) -o $@
$(OBJECT_PATH)thirdorder.o: $(OBJECT_PATH)options.o $(OBJECT_PATH)lo_thermodynamic_helpers.o
$(F90) $(F90FLAGS) -c thirdorder.f90 $(LIBS) -o $@
$(OBJECT_PATH)fourthorder.o: $(OBJECT_PATH)options.o
$(F90) $(F90FLAGS) -c fourthorder.f90 $(LIBS) -o $@
$(OBJECT_PATH)options.o:
$(F90) $(F90FLAGS) -c options.f90 $(LIBS) -o $@
$(OBJECT_PATH)epot.o: epot.f90
$(OBJECT_PATH)epot.o: epot.f90 $(OBJECT_PATH)lo_thermodynamic_helpers.o
$(F90) $(F90FLAGS) -c epot.f90 $(LIBS) -o $@

$(OBJECT_PATH)lo_thermodynamic_helpers.o: lo_thermodynamic_helpers.f90
$(F90) $(F90FLAGS) -c lo_thermodynamic_helpers.f90 $(LIBS) -o $@
1,154 changes: 0 additions & 1,154 deletions src/anharmonic_free_energy/energy.f90

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