Abinit-Chachiyo-Correlation

--- How to Compile Abinit With Chachiyo Correlation ---

The idea is to prepare the source file libxc-2.2.1.tar.gz with Chachiyo

correlation already built-in. Then, we trick Abinit into using this file

as the source to compile LibXC in the "fallback" mode.

[1] Prepare the source file libxc-2.2.1.tar.gz

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There are seven steps. Complete them all.

1.2 Test it by executing the command # ./xc-info 287

You should see more details on the functional.

1.3 In the directory ./libxc-2.2.1 execute

# make clean

# cd ../

# rm -f libxc-2.2.1.tar.gz

# tar zcvf libxc-2.2.1.tar.gz libxc-2.2.1/

# md5sum libxc-2.2.1.tar.gz

1.4 The last command should give you the updated MD5SUM for the new

source file libxc-2.2.1.tar.gz. We will need the MD5SUM string to

edit the configuration file in Abinit source code.

1.5 Copy libxc-2.2.1.tar.gz into the standard tarballs directory

for Abinit which is $HOME/.abinit/tarballs

[2] Trick Abinit into using the source in "fallback" mode

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2.1 Unpack abinit source (I'm using version 8.0.8 as an example).

2.2 Edit the file abinit-8.0.8/fallbacks/configure around the

line number 6360,

From: tmp_md5_ref="38dc3a067524baf4f8521d5bb1cd0b8f"

To: tmp_md5_ref="new MD5SUM string from Step 1.4 "

1.8 Perform the usual compilation of Abinit with the additional

option --with-dft-flavor=libxc during ./configure stage.

1.9 If you choose to the store the libxc-2.2.1.tar.gz in the

directory other than the standard one (Step 1.5), you could

add the option --with-tardir=[New Directory] during ./configure

stage.

1.10 Send email to teepanis.chachiyo@gmail.com for help.