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Fix Makefile Thanks toto

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This commit is contained in:
Pierre-Francois Loos 2020-03-27 10:14:38 +01:00
parent 7763d7d1a0
commit 1b690334d2
6 changed files with 129 additions and 21 deletions
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65
input/basis
View File

@ -1,9 +1,62 @@
1 3 1 14
S 3 S 3
1 38.3600000 0.0238090 1 82.6400000 0.0020060
2 5.7700000 0.1548910 2 12.4100000 0.0153430
3 1.2400000 0.4699870 3 2.8240000 0.0755790
S 1 S 1
1 0.2976000 1.0000000 1 0.7977000 1.0000000
S 1
1 0.2581000 1.0000000
S 1
1 0.0898900 1.0000000
S 1
1 0.0236300 1.0000000
P 1 P 1
1 1.2750000 1.0000000 1 2.2920000 1.0000000
P 1
1 0.8380000 1.0000000
P 1
1 0.2920000 1.0000000
P 1
1 0.0848000 1.0000000
D 1
1 2.0620000 1.0000000
D 1
1 0.6620000 1.0000000
D 1
1 0.1900000 1.0000000
F 1
1 1.3970000 1.0000000
F 1
1 0.3600000 1.0000000
2 14
S 3
1 82.6400000 0.0020060
2 12.4100000 0.0153430
3 2.8240000 0.0755790
S 1
1 0.7977000 1.0000000
S 1
1 0.2581000 1.0000000
S 1
1 0.0898900 1.0000000
S 1
1 0.0236300 1.0000000
P 1
1 2.2920000 1.0000000
P 1
1 0.8380000 1.0000000
P 1
1 0.2920000 1.0000000
P 1
1 0.0848000 1.0000000
D 1
1 2.0620000 1.0000000
D 1
1 0.6620000 1.0000000
D 1
1 0.1900000 1.0000000
F 1
1 1.3970000 1.0000000
F 1
1 0.3600000 1.0000000

6
input/dft
View File

@ -1,19 +1,19 @@
# Restricted or unrestricted KS calculation # Restricted or unrestricted KS calculation
GOK-RKS LIM-RKS
# exchange rung: # exchange rung:
# Hartree = 0 # Hartree = 0
# LDA = 1: RS51,RMFL20 # LDA = 1: RS51,RMFL20
# GGA = 2: # GGA = 2:
# Hybrid = 4 # Hybrid = 4
# Hartree-Fock = 666 # Hartree-Fock = 666
1 RS51 1 RMFL20
# correlation rung: # correlation rung:
# Hartree = 0 # Hartree = 0
# LDA = 1: RVWN5,RMFL20 # LDA = 1: RVWN5,RMFL20
# GGA = 2: # GGA = 2:
# Hybrid = 4: # Hybrid = 4:
# Hartree-Fock = 666 # Hartree-Fock = 666
1 RVWN5 1 RMFL20
# quadrature grid SG-n # quadrature grid SG-n
1 1
# Number of states in ensemble (nEns) # Number of states in ensemble (nEns)

5
input/molecule
View File

@ -1,4 +1,5 @@
# nAt nEla nElb nCore nRyd # nAt nEla nElb nCore nRyd
1 1 1 0 0 2 1 1 0 0
# Znuc x y z # Znuc x y z
He 0.0 0.0 0.0 H 0. 0. 0.
H 0. 0. 1.4

5
input/molecule.xyz
View File

@ -1,3 +1,4 @@
1 2
He 0.0000000000 0.0000000000 0.0000000000 H 0.0000000000 0.0000000000 0.0000000000
H 0.0000000000 0.0000000000 0.7408481486

65
input/weight
View File

@ -1,9 +1,62 @@
1 3 1 14
S 3 S 3
1 38.3600000 0.0238090 1 82.6400000 0.0020060
2 5.7700000 0.1548910 2 12.4100000 0.0153430
3 1.2400000 0.4699870 3 2.8240000 0.0755790
S 1 S 1
1 0.2976000 1.0000000 1 0.7977000 1.0000000
S 1
1 0.2581000 1.0000000
S 1
1 0.0898900 1.0000000
S 1
1 0.0236300 1.0000000
P 1 P 1
1 1.2750000 1.0000000 1 2.2920000 1.0000000
P 1
1 0.8380000 1.0000000
P 1
1 0.2920000 1.0000000
P 1
1 0.0848000 1.0000000
D 1
1 2.0620000 1.0000000
D 1
1 0.6620000 1.0000000
D 1
1 0.1900000 1.0000000
F 1
1 1.3970000 1.0000000
F 1
1 0.3600000 1.0000000
2 14
S 3
1 82.6400000 0.0020060
2 12.4100000 0.0153430
3 2.8240000 0.0755790
S 1
1 0.7977000 1.0000000
S 1
1 0.2581000 1.0000000
S 1
1 0.0898900 1.0000000
S 1
1 0.0236300 1.0000000
P 1
1 2.2920000 1.0000000
P 1
1 0.8380000 1.0000000
P 1
1 0.2920000 1.0000000
P 1
1 0.0848000 1.0000000
D 1
1 2.0620000 1.0000000
D 1
1 0.6620000 1.0000000
D 1
1 0.1900000 1.0000000
F 1
1 1.3970000 1.0000000
F 1
1 0.3600000 1.0000000

4
src/eDFT/Makefile
View File

@ -26,8 +26,8 @@ OBJ = $(patsubst %.f90,$(ODIR)/%.o,$(SRCF90)) $(patsubst %.F,$(ODIR)/%.o,$(SRC))
$(BDIR)/eDFT: $(OBJ) $(BDIR)/eDFT: $(OBJ)
$(FC) -o $@ $^ $(FFLAGS) $(LIBS) $(FC) -o $@ $^ $(FFLAGS) $(LIBS)
numgrid.mod: numgrid.f90 numgrid.mod $(ODIR)/numgrid.o: numgrid.f90
$(FC) -c -o $@ $< $(FFLAGS) $(FC) -c -o $(ODIR)/numgrid.o $< $(FFLAGS)
$(ODIR)/%.o: %.f90 numgrid.mod $(ODIR)/%.o: %.f90 numgrid.mod
$(FC) -c -o $@ $< $(FFLAGS) $(FC) -c -o $@ $< $(FFLAGS)