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New binary for filling/emptying one variational orbital in evc files #20

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New binary for filling/emptying one variational orbital in evc files #20

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3218c4f
Add n2npm1 PP program. First commit
nscolonna Aug 17, 2023
eaad7d7
proper allocation of the wfc
nscolonna Aug 17, 2023
dfcf2ed
Add counting of electron numbers
nscolonna Aug 18, 2023
f5de6e0
prepare the new wcf objects
nscolonna Aug 18, 2023
eb5d62e
OOPS
nscolonna Aug 18, 2023
c616650
Print WFC for N-1 case
nscolonna Aug 18, 2023
9fd6e32
Basic implementation done.
nscolonna Aug 18, 2023
a10d824
Minor changes in formatting
nscolonna Aug 18, 2023
b3ecf69
more
nscolonna Aug 18, 2023
82181a3
minor changes description
nscolonna Aug 21, 2023
6239cce
Modularization of the main program
nscolonna Aug 22, 2023
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7 changes: 6 additions & 1 deletion PP/Makefile
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Original file line number Diff line number Diff line change
Expand Up @@ -77,7 +77,12 @@ MODULES = \
../Modules/wrappers.o \
../Modules/compute_dipole.o

all: merge_evc.x bin2xml.x
all: merge_evc.x bin2xml.x n2npm1.x


n2npm1.x: n2npm1.o
$(LD) $(LDFLAGS) -o $@ n2npm1.o ../iotk/src/libiotk.a
- ( cd ../bin ; ln -fs ../PP/$@ . )

bin2xml.x: bin2xml.o
$(LD) $(LDFLAGS) -o $@ bin2xml.o $(MODULES) $(LIBOBJS) $(LIBS)
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