LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-10-31 19:23:50 +01:00
Code Issues Releases Wiki Activity

Modify ref value to good one

Browse Source
This commit is contained in:
Thomas Applencourt 2015-06-03 18:55:29 +02:00
parent 6465b8e9fd
commit a602ffd86b
2 changed files with 32 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

31
COMPILE_RUN.md Normal file
View File

@ -0,0 +1,31 @@
# Compile
We need to create the file who contain all the tree dependencies for the binaries. It's not a MakeFile, but a Ninja file. (So don't type `make` is hopeless, type `ninja` instead)
The script to create the dependencies file (aka `build.ninja`) is `create_ninja_build.py`.
## What utilization of the code will you do?
* If you only want the binaries (for production workflow) use the flag `--production` in when calling this script. It's quicker
* Else if you are a developer and you want to be able to only compile one specific module use: `--development`
## Compilation Flag
You need to specify all the flag useful for the compilation: like the optimization one, the mkl one .``$QPACKAGE_ROOT/config`` contains ``ifort.cfg`` and ``gfortran.cfg`` files which have the compiler flags that will be used to compile the code. You can edit these files to modify the compiling option. Put the file path when calling `create_ninja_build.py`
## Example to create the Ninja file
`create_ninja_build.py --production $QPACKAGE_ROOT/config/ifort.cfg`
# WARNING
For now reload this command if you add a `IRP.f90` or `EZFIO.cfg` file or modify the `NEED_CHILDREN_MODULE`!
## Compile
Just type `ninja` if you are in `$QPACKAGE_ROOT` (or `ninja -f $QPACKAGE_ROOT/build.ninja` elsewhere). The compilation will take approximately 3 min.
If you have set the `--developement` flag in a specific module you can go in the corresponding IRPF90_temp and run `ninja` to only make the module and submodule binaries. (You can use the `-f` option too)
Now go in `$QPACKAGE_ROOT/ocaml` and type `make`

2
tests/unit_test/unit_test.py
View File

@ -169,7 +169,7 @@ def run_hf(geo, basis, mult=1, pseudo=False, remove_after_sucess=True):
ref_energy["sto-3g"]["methane"] = Energy(-39.7267433402, None) ref_energy["sto-3g"]["methane"] = Energy(-39.7267433402, None)
ref_energy["vdz"]["SO2"] = Energy(None, -41.48912297776174) ref_energy["vdz"]["SO2"] = Energy(None, -41.48912297776174)
ref_energy["vdz"]["HBO"] = Energy(None, -19.119821904) ref_energy["vdz"]["HBO"] = Energy(None, -19.1198254041)
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ # # ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
# G l o b a l _ v a r i a b l e # # G l o b a l _ v a r i a b l e #