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Merge pull request #3 from fkfest/auto/from-devel-repo
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dnkats authored Jan 23, 2024
2 parents 195bcde + 437b9fd commit 084ae0b
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Expand Up @@ -37,10 +37,10 @@ Requirements: julia (>1.8)
Packages: LinearAlgebra, NPZ, Mmap, TensorOperations, Printf, IterativeSolvers, GaussianBasis, DocStringExtensions, MKL(optional)

## Usage
For a development version of `ElemCo.jl`, clone the repository and create a symbolic link in the working directory to the `ElemCo.jl-devel` directory:
For a development version of `ElemCo.jl`, clone the repository and create a symbolic link in the working directory to the `ElemCo.jl` directory:
```
cd <working dir>
ln -s <path_to_ElemCo.jl-devel> .
ln -s <path_to_ElemCo.jl> .
```

Default scratch directory path on Windows is the first environment variable found in the ordered list `TMP`, `TEMP`, `USERPROFILE`.
Expand All @@ -53,7 +53,7 @@ Variable names `fcidump`, `geometry` and `basis` are reserved for the file name
#### DCSD calculation using integrals from a FCIDUMP file
The ground state energy can be calculated using the DCSD method with the following script:
```julia
include("ElemCo.jl-devel/src/ElemCo.jl")
include("ElemCo.jl/src/ElemCo.jl")
using .ElemCo

fcidump = "../test/H2O.FCIDUMP"
Expand All @@ -62,7 +62,7 @@ fcidump = "../test/H2O.FCIDUMP"
#### DCSD calculation of the water molecule using density-fitted integrals
In order to calculate the ground state energy of the water molecule using the DCSD method, the following script can be used:
```julia
include("ElemCo.jl-devel/src/ElemCo.jl")
include("ElemCo.jl/src/ElemCo.jl")
using .ElemCo
geometry="bohr
O 0.000000000 0.000000000 -0.130186067
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