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charlyqchmfedepedron
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(#279) UPDATE OF DFTB -> TBDFT
The next changes has been made in DFTB, now renamed as TBDFT: - All variables originally called as DFTB are now called TBDFT. - The restart options of TBDFT are not independent anymore, now is unified with the rest of LIO. - Now Gamma (TB factor) can be weighted for each basis using the input file gamma.in. - In SCF and TD, the variable M_in has changed for M_f, to avoid confusions. M_f now represents the total number of basis plus the number of TB atoms, or just the number of basis for a normal calculation. The same goes for NCO_f.
1 parent e2a2590 commit 1c56309

13 files changed

+827
-1173
lines changed

lioamber/Makefile.depends

+7-6
Original file line numberDiff line numberDiff line change
@@ -105,19 +105,20 @@ tmplist += drive.o lionml_data.o
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$(tmplist:%.o=$(OBJPATH)/%.o) : $(OBJPATH)/ghost_atoms.mod
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################################################################################
108-
OBJECTS += dftb_subs.o
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OBJECTS += dftb_data.o
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OBJECTS += tbdft_subs.o
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OBJECTS += tbdft_data.o
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tmplist :=
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tmplist += SCF.o TD.o
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$(tmplist:%.o=$(OBJPATH)/%.o) : $(OBJPATH)/dftb_subs.mod
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$(tmplist:%.o=$(OBJPATH)/%.o) : $(OBJPATH)/tbdft_subs.mod
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tmplist :=
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tmplist += SCF.o dftb_subs.o input_read.o lionml_data.o
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$(tmplist:%.o=$(OBJPATH)/%.o) : $(OBJPATH)/dftb_data.mod
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tmplist += SCF.o tbdft_subs.o input_read.o lionml_data.o, drive.o
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tmplist += drive.o init_lio.o liomain.o
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$(tmplist:%.o=$(OBJPATH)/%.o) : $(OBJPATH)/tbdft_data.mod
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tmplist :=
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tmplist += dftb_subs.o
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tmplist += tbdft_subs.o
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$(tmplist:%.o=$(OBJPATH)/%.o) : $(OBJPATH)/properties.mod
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################################################################################

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