LibXC-Chachiyo-Correlation
Even though the Chachiyo correlation is due to be released in the next version of LibXC, it will be quite a while. Here's how you can easily compile the stable version of LibXC with the new correlation functional. The source code "lda_c_chachiyo.c" was written by Miguel A. L. Marques, which I downloaded from the LibXC svn tree a few months ago. Please cite their work accordingly.
[x] Tests on phonon dispersion curves:
please contact <teepanis.chachiyo@gmail.com> for help.
How to Compile libxc-2.2.1 with C_CHACHIYO correlation
1) Download libxc-2.2.1.tar.gz, unpack it
2) Copy file lda_c_chachiyo.c into libxc-2.2.1/src
3) Edit file libxc-2.2.1/src/Makefile.am so that line 37 becomes:
lda_c_2d_amgb.c lda_c_2d_prm.c lda_c_chachiyo.c stoll.c \
4) # cd libxc-2.2.1/
5) # autoreconf
6) Perform the usual ./configure ; make ; make install to compile
the source code
7) Test the compiled code with the command:
#./xc-info 287
You should see information of the new correlation functional.
--- How to Compile ape-2.2.1 with libXC + Chachiyo Correlation ---
1) Check if libxc has been successfully compiled with Chachiyo correlation
by executing the command
# ./xc-info 287
Above should give you the information regarding the functional.
2) In ape-2.2.1 /src directory you need to edit 2 files:
2.1) parser_symbols.F90
Insert a single line (around the line number 123) so that it looks like this:
call oct_parse_putsym("lda_c_ml2", XC_LDA_C_ML2*1000)
call oct_parse_putsym("lda_c_vwn_rpa", XC_LDA_C_VWN_RPA*1000)
call oct_parse_putsym("lda_c_chachiyo", XC_LDA_C_CHACHIYO*1000)
2.2) ps_io.F90
Insert 3 lines (around the line number 1284) so that it looks like this:
case (XC_LDA_C_VWN)
corr = "VWN "
gradc = "NOGC"
case (XC_LDA_C_CHACHIYO)
corr = "CHACHIYO "
gradc = "NOGC"
case (XC_LDA_C_PW)
corr = "PW "
gradc = "NOGC"
3) Compile as usual.