From 1b690334d231e75000670158f308ed3faf7ec212 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Fri, 27 Mar 2020 10:14:38 +0100 Subject: [PATCH] Fix Makefile Thanks toto --- input/basis | 65 +++++++++++++++++++++++++++++++++++++++++----- input/dft | 6 ++--- input/molecule | 5 ++-- input/molecule.xyz | 5 ++-- input/weight | 65 +++++++++++++++++++++++++++++++++++++++++----- src/eDFT/Makefile | 4 +-- 6 files changed, 129 insertions(+), 21 deletions(-) diff --git a/input/basis b/input/basis index 6796e3b..1ce59ba 100644 --- a/input/basis +++ b/input/basis @@ -1,9 +1,62 @@ -1 3 +1 14 S 3 - 1 38.3600000 0.0238090 - 2 5.7700000 0.1548910 - 3 1.2400000 0.4699870 + 1 82.6400000 0.0020060 + 2 12.4100000 0.0153430 + 3 2.8240000 0.0755790 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 - 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 diff --git a/input/dft b/input/dft index 317f566..7d25eb7 100644 --- a/input/dft +++ b/input/dft @@ -1,19 +1,19 @@ # Restricted or unrestricted KS calculation - GOK-RKS + LIM-RKS # exchange rung: # Hartree = 0 # LDA = 1: RS51,RMFL20 # GGA = 2: # Hybrid = 4 # Hartree-Fock = 666 - 1 RS51 + 1 RMFL20 # correlation rung: # Hartree = 0 # LDA = 1: RVWN5,RMFL20 # GGA = 2: # Hybrid = 4: # Hartree-Fock = 666 - 1 RVWN5 + 1 RMFL20 # quadrature grid SG-n 1 # Number of states in ensemble (nEns) diff --git a/input/molecule b/input/molecule index c78e87e..81c624a 100644 --- a/input/molecule +++ b/input/molecule @@ -1,4 +1,5 @@ # nAt nEla nElb nCore nRyd - 1 1 1 0 0 + 2 1 1 0 0 # Znuc x y z - He 0.0 0.0 0.0 + H 0. 0. 0. + H 0. 0. 1.4 diff --git a/input/molecule.xyz b/input/molecule.xyz index 797b5fc..6edc99d 100644 --- a/input/molecule.xyz +++ b/input/molecule.xyz @@ -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 diff --git a/input/weight b/input/weight index 6796e3b..1ce59ba 100644 --- a/input/weight +++ b/input/weight @@ -1,9 +1,62 @@ -1 3 +1 14 S 3 - 1 38.3600000 0.0238090 - 2 5.7700000 0.1548910 - 3 1.2400000 0.4699870 + 1 82.6400000 0.0020060 + 2 12.4100000 0.0153430 + 3 2.8240000 0.0755790 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 - 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 diff --git a/src/eDFT/Makefile b/src/eDFT/Makefile index 1df9031..1024aba 100644 --- a/src/eDFT/Makefile +++ b/src/eDFT/Makefile @@ -26,8 +26,8 @@ OBJ = $(patsubst %.f90,$(ODIR)/%.o,$(SRCF90)) $(patsubst %.F,$(ODIR)/%.o,$(SRC)) $(BDIR)/eDFT: $(OBJ) $(FC) -o $@ $^ $(FFLAGS) $(LIBS) -numgrid.mod: numgrid.f90 - $(FC) -c -o $@ $< $(FFLAGS) +numgrid.mod $(ODIR)/numgrid.o: numgrid.f90 + $(FC) -c -o $(ODIR)/numgrid.o $< $(FFLAGS) $(ODIR)/%.o: %.f90 numgrid.mod $(FC) -c -o $@ $< $(FFLAGS)