Additions:

- *** BSE/TDDFT beyond the TDA ***
  It is now possible to calculate TDDFT and BSE response functions beyond the
  Tamm-Dancoff approximation. The antiresonant and coupling blocks of the
  Hamiltonians can be computed.
  The final Dyson equation is, then. solved using diagonalization or the
  quasi-Hermitian Haydock algorithm proposed in Nano Letters, 9, 2820 (2009)

- *** LIBXC support ***
  This means that Yambo can ALWAYS read GS (abinit) databases generated using libxc.
  If, in addition, yambo is linked against LIBXC (see --with-libxc-include/--with-libxc-lib options
  of configure) this is used to evalute DFT xc terms.

- *** REAL AXIS GW ***
  It is now possible to calculate the GW self-energy on the real-axis. This means no plasmon-pole
  approx and the possibility of calculating electronic lifetimes.
  In addition the secant (recursive) solver of the Dyson equation has been added.

- *** CUBE format ***
  Added support plot 3D isosurfaces in Gaussian cube format.

config/Makefile.in

@@ -23,10 +23,11 @@ cpu         = @build_cpu@
 os          = @build_os@
 mpi         = @mpi_cpp@
 netcdf      = @dnetcdf@
+libxc       = @dlibxc@
 scalapack   = @dscalapack@
 precision   = @dp_cpp@
 fft         = @FFT_CPP@
-xcpp        = @dnetcdf@ @mpi_cpp@ @FFT_CPP@ @dscalapack@ @dp_cpp@
+xcpp        = @dnetcdf@ @dlibxc@ @mpi_cpp@ @FFT_CPP@ @dscalapack@ @dp_cpp@
 debug       = @enable_debug@
 do_blas     = @compile_blas@
 do_lapack   = @compile_lapack@
@@ -98,6 +99,17 @@ ypp: libs
 	@LIBS2DO="$(YPPLIBS)" ; $(mksrc)
 	@X2DO="ypp" ;XPATH="ypp";XLIBS="$(YPPLIBS)";$(mkx)
 #
+# TESTs
+#
+tests: yambo
+	@if ! test -f ../branches/test-suite/run-tests.pl ;  then echo "TESTs folder not found"; fi
+	@if test -f ../branches/test-suite/run-tests.pl ;  then \
+	cd ../branches/test-suite/; ./run-tests.pl -t b -test "Al111 01_init 02_eels 03_eps_drude 04_HF" -bindir=${PWD}/bin/ ; \
+	cd ../branches/test-suite/; ./run-tests.pl -t b -test "C6H3Cl3 01_init 02_ALDA_diago 03_ALDA_haydo 04_QP 05_BSE 06_QP_RIM" -bindir=${PWD}/bin/; \
+	cd ../branches/test-suite/; ./run-tests.pl -t b -test "hBN 01_init 02_HF 03_QP 04_BSE" -bindir=${PWD}/bin/; \
+	cd ../branches/test-suite/; ./run-tests.pl -t b -test "LiF 01_init 02_RPA_no_LF 04_alda_g_space" -bindir=${PWD}/bin/; \
+	fi
+#
 clean: clean_fast
 clean_fast: 
 	@$(objects_clean)
@@ -132,7 +144,7 @@ define mklib
   if test ! -f "$(libdir)/lib$$ldir.a" ; \
   echo " " ; \
   echo ">>>[Making $$ldir]<<<" ; \
-  then ./sbin/make_makefile.sh $$DIR2GO/$$ldir lib$$ldir.a .objects l $(precision) $$ADF ; \
+  then ./sbin/make_makefile.sh $$DIR2GO/$$ldir lib$$ldir.a .objects l $(precision) $(xcpp) $$ADF ; \
   cd $$DIR2GO/$$ldir ; $(make) VPATH=$$DIR2GO/$$ldir || exit "$$?" ; cd ../../; fi \
  done
 endef
@@ -161,7 +173,7 @@ define objects_clean
 endef
 define lib_mod_clean
  find . \( -name '*.a' -o -name '*.mod' \) -type f -print | \
-       grep -v netcdf | grep -v iotk | grep -v typesize | xargs rm -f 
+       grep -v netcdf | grep -v xc_ | grep -v libxc | grep -v iotk | grep -v typesize | xargs rm -f 
  echo "[CLEAN] Libraries ... done" 
  echo "[CLEAN] Modules ... done" 
 endef

config/configure.ac

@@ -19,11 +19,11 @@
 # Software Foundation, Inc., 59 Temple Place - Suite 330,Boston,
 # MA 02111-1307, USA or visit http://www.gnu.org/copyleft/gpl.txt.
 #
-AC_INIT(Yambo, 3.2.2 r.633 , [email protected])
+AC_INIT(Yambo, 3.2.3 r.676 , [email protected])
 SVERSION="3"
 SPATCHLEVEL="2"
-SSUBLEVEL="2"
-SREVISION="633"
+SSUBLEVEL="3"
+SREVISION="676"
 AC_SUBST(SVERSION)
 AC_SUBST(SPATCHLEVEL)
 AC_SUBST(SSUBLEVEL)

configure

@@ -1,6 +1,6 @@
 #! /bin/sh
 # Guess values for system-dependent variables and create Makefiles.
-# Generated by GNU Autoconf 2.63 for Yambo 3.2.2 r.633 .
+# Generated by GNU Autoconf 2.63 for Yambo 3.2.3 r.676 .
 #
 # Report bugs to <[email protected]>.
 #
@@ -596,8 +596,8 @@ SHELL=${CONFIG_SHELL-/bin/sh}
 # Identity of this package.
 PACKAGE_NAME='Yambo'
 PACKAGE_TARNAME='yambo'
-PACKAGE_VERSION='3.2.2 r.633 '
-PACKAGE_STRING='Yambo 3.2.2 r.633 '
+PACKAGE_VERSION='3.2.3 r.676 '
+PACKAGE_STRING='Yambo 3.2.3 r.676 '
 PACKAGE_BUGREPORT='[email protected]'
 
 ac_unique_file="driver/driver.c"
@@ -1370,7 +1370,7 @@ if test "$ac_init_help" = "long"; then
   # Omit some internal or obsolete options to make the list less imposing.
   # This message is too long to be a string in the A/UX 3.1 sh.
   cat <<_ACEOF
-\`configure' configures Yambo 3.2.2 r.633  to adapt to many kinds of systems.
+\`configure' configures Yambo 3.2.3 r.676  to adapt to many kinds of systems.
 
 Usage: $0 [OPTION]... [VAR=VALUE]...
 
@@ -1435,7 +1435,7 @@ fi
 
 if test -n "$ac_init_help"; then
   case $ac_init_help in
-     short | recursive ) echo "Configuration of Yambo 3.2.2 r.633 :";;
+     short | recursive ) echo "Configuration of Yambo 3.2.3 r.676 :";;
    esac
   cat <<\_ACEOF
 
@@ -1556,7 +1556,7 @@ fi
 test -n "$ac_init_help" && exit $ac_status
 if $ac_init_version; then
   cat <<\_ACEOF
-Yambo configure 3.2.2 r.633
+Yambo configure 3.2.3 r.676
 generated by GNU Autoconf 2.63
 
 Copyright (C) 1992, 1993, 1994, 1995, 1996, 1998, 1999, 2000, 2001,
@@ -1570,7 +1570,7 @@ cat >config.log <<_ACEOF
 This file contains any messages produced by compilers while
 running configure, to aid debugging if configure makes a mistake.
 
-It was created by Yambo $as_me 3.2.2 r.633 , which was
+It was created by Yambo $as_me 3.2.3 r.676 , which was
 generated by GNU Autoconf 2.63.  Invocation command line was
 
   $ $0 $@
@@ -1940,8 +1940,8 @@ ac_compiler_gnu=$ac_cv_c_compiler_gnu
 
 SVERSION="3"
 SPATCHLEVEL="2"
-SSUBLEVEL="2"
-SREVISION="633"
+SSUBLEVEL="3"
+SREVISION="676"
 
 
 
@@ -13643,7 +13643,7 @@ exec 6>&1
 # report actual input values of CONFIG_FILES etc. instead of their
 # values after options handling.
 ac_log="
-This file was extended by Yambo $as_me 3.2.2 r.633 , which was
+This file was extended by Yambo $as_me 3.2.3 r.676 , which was
 generated by GNU Autoconf 2.63.  Invocation command line was
 
   CONFIG_FILES    = $CONFIG_FILES
@@ -13693,7 +13693,7 @@ Report bugs to <[email protected]>."
 _ACEOF
 cat >>$CONFIG_STATUS <<_ACEOF || ac_write_fail=1
 ac_cs_version="\\
-Yambo config.status 3.2.2 r.633
+Yambo config.status 3.2.3 r.676
 configured by $0, generated by GNU Autoconf 2.63,
   with options \\"`$as_echo "$ac_configure_args" | sed 's/^ //; s/[\\""\`\$]/\\\\&/g'`\\"
 

driver/driver.c

@@ -67,6 +67,9 @@ typedef struct
 #if defined _a2y
  #include "a2y.h"
 #endif
+#if defined _c2y
+ #include "c2y.h"
+#endif
 #if defined _f2y
  #include "f2y.h"
 #endif
@@ -268,6 +271,14 @@ main(int argc, char *argv[])
  F90_FUNC(ypp_i,YPP_I)(
           rnstr2,&lni,inf,&iif,id,&iid,od,&iod,com_dir,&icd,js,&ijs,&np,&pid);
 #endif
+#if defined _c2y 
+ /* 
+   Running the Fortran c2y driver
+ ===========================================================================
+ */
+ F90_FUNC(c2y_i,C2Y_I)(
+          rnstr2,&lni,inf,&iif,id,&iid,od,&iod,com_dir,&icd,js,&ijs,&np,&pid);
+#endif
 #if defined _a2y 
  /* 
    Running the Fortran a2y driver

driver/yambo.h

@@ -36,23 +36,27 @@
   {"help",   "h","Short Help",0,0,0,0},              
   {"lhelp",  "H","Long Help",0,0,0,0},               
   {"jobstr", "J","Job string identifier",0,0,1,0},   
-  {"infver", "V","Input file verbosity [opt=RL,kpt,sc,qp,io,gen,resp]",0,0,1,0},    
+  {"infver", "V","Input file verbosity",0,0,1,0},    
+  {"DESC",   " ","opt=RL,kpt,sc,qp,io,gen,resp,rt,all",0,0,0,0},
   {"ifile",  "F","Input file",0,0,1,0},              
-  {"idir",   "I","Core I/O directory",0,0,1,0},
-  {"odir",   "O","Additional I/O directory",0,0,1,0},
-  {"cdir",   "C","Communications I/O directory",0,0,1,0},
+  {"idir",   "I","Core I/O directory",0,0,1,0},         
+  {"odir",   "O","Additional I/O directory",0,0,1,0},   
+  {"cdir",   "C","Communications I/O directory",0,0,1,0},  
   {"nompi",  "N","Skip MPI initialization",0,0,0,0}, 
   {"dbpr",   "D","DataBases properties",0,0,0,0},    
   {"dbfrag", "S","DataBases fragmentation",0,0,0,0}, 
   {"setup",  "i","Initialization",0,0,0,0},          
   {"optics", "o","Optics [opt=(c)hi/(b)se/(t)dhf]",0,0,1,0},    
-  {"tddft",  "t","The TDDFTs [opt=(a)LDA/(l)RC]",0,0,1,0}, 
-  {"rim_cut","c","Coulomb interaction",0,0,0,0},
-  {"HF_and_locXC",  "x","Hartree-Fock Self-energy and local XC",0,0,0,0},
-  {"em1s",   "b","Static Inverse Dielectric Matrix",0,0,0,0},  
-  {"gwapprx","p","GW approximations [opt=(p)PA/c(HOSEX)]",0,0,1,0}, 
-  {"gw0",    "g","Dyson Equation solver [opt=n(ewton)]",0,0,1,0},
-  {"bss",    "y","BSE solver [opt=h/d]",0,0,1,0},   
+  {"tddft",  "t","The TDDFTs [opt=(a)LDA/(l)RC]",0,0,1,0},     
+  {"rim_cut","c","Coulomb interaction",0,0,0,0},  
+  {"HF_and_locXC",  "x","Hartree-Fock Self-energy and local XC",0,0,0,0},      
+  {"em1d",   "d","Dynamical Inverse Dielectric Matrix",0,0,0,0},     
+  {"em1s",   "b","Static Inverse Dielectric Matrix",0,0,0,0},        
+  {"gwapprx","p","GW approximations [opt=(p)PA/c(HOSEX)]",0,0,1,0},              
+  {"gw0",    "g","Dyson Equation solver",0,0,1,0}, 
+  {"DESC",   " ","opt=n(ewton)/s(ecant)/g(reen)",0,0,0,0},
+  {"life",   "l","GoWo Quasiparticle lifetimes",0,0,0,0},                  
+  {"bss",    "y","BSE solver [opt=h/d/i/t]",0,0,1,0},                      
   {NULL,NULL,NULL,0,0,0,0}
  };
  char *tool="yambo";

driver/yambo_driver.F

@@ -162,6 +162,12 @@ integer function yambo_driver(instr,lnstr,inf,iinf,ind,&
  !
  if (l_pp_em1)     i_err=X_em1(Xen,Xk,q,X(4),Xw(4),.false.)
  !
+ ! Dynamical 
+ !-----------
+ !
+ l_dyn_em1= (.not.l_ppa.and..not.l_cohsex) .and. (l_em1d.or.(l_gw0.and.l_el_corr))
+ !
+ if (l_dyn_em1)    i_err=X_em1(Xen,Xk,q,X(3),Xw(3),.false.)
  !
  ! EXTENDED COLLISIONS (HF & COHSEX)
  !===================================
@@ -188,6 +194,10 @@ integer function yambo_driver(instr,lnstr,inf,iinf,ind,&
      !
    else 
      !
+     ! Real Axis 
+     !============
+     !
+     call QP_driver(X(3),Xen,Xk,en,k,q,Xw(3))
      !
    endif
    !

driver/ypp.h

@@ -20,7 +20,7 @@
   MA 02111-1307, USA or visit http://www.gnu.org/copyleft/gpl.txt.
 */
 /*
- Driver declaration
+  Driver
 */
 #if defined _FORTRAN_US
  int ypp_i
@@ -36,14 +36,14 @@
   {"help",  "h","Short Help",0,0,0,0}, 
   {"lhelp", "H","Long Help",0,0,0,0}, 
   {"jobstr","J","Job string identifier",0,0,1,0},   
-  {"infver", "V","Input file verbosity [opt=gen]",0,0,1,0},    
+  {"infver", "V","Input file verbosity [opt=gen,qp]",0,0,1,0},    
   {"ifile", "F","Input file",0,0,1,0},              
   {"idir",  "I","Core I/O directory",0,0,1,0},         
   {"odir",  "O","Additional I/O directory",0,0,1,0},        
-  {"cdir",   "C","Communications I/O directory",0,0,1,0},
+  {"cdir",  "C","Communications I/O directory",0,0,1,0},
   {"nompi", "N","Skip MPI initialization",0,0,0,0}, 
   {"dbfrag","S","DataBases fragmentation",0,0,0,0}, 
-  {"bzgrids","k","BZ Grid generator [(k)pt,(q)pt,(l)ongitudinal]",0,0,1,0}, 
+  {"bzgrids","k","BZ Grid generator [(k)pt,(q)pt]",0,0,1,0}, 
   {"excitons", "e","Excitons  [(s)ort,(a)mplitude,(w)ave]",0,0,1,0}, 
   {"electrons","s","Electrons [(w)ave,(d)ensity,do(s)]",0,0,1,0}, 
   {"freehole","f","Free hole position [excitons plot]",0,0,0,0}, 

include/version.inc

@@ -1,4 +1,4 @@
 code_version(1)=3
 code_version(2)=2
-code_version(3)=2
-code_revision=633
+code_version(3)=3
+code_revision=676

interfaces/a2y/a2y_db1.F

@@ -33,9 +33,8 @@ subroutine a2y_db1(en,k,KSS_file_name)
  use wave_func,             ONLY: wf_nc_k, wf_igk,wf_ncx,wf_ng
  use vec_operate,           ONLY: cross_product,v_is_zero
  use defs_datatypes,        ONLY: hdr_type, wffile_type
- use xc_functionals,        ONLY: GS_xc_KIND,GS_xc_FUNCTIONAL,XC_USED_LIBXC
- use xc_functionals,        ONLY: XC_EXCHANGE_CORRELATION,XC_EXCHANGE,XC_LDA_C_PW,XC_LDA_C_PZ,&
-&                                 XC_LDA_C_WIGNER,XC_LDA_C_HL,XC_LDA_C_XALPHA,NONE,XC_LDA_X
+ use xc_functionals,        ONLY: GS_xc_KIND,GS_xc_FUNCTIONAL
+ use mod_xc2y,              ONLY: XC_Abinit2Yambo,XC_Libxc2Yambo
  use mod_com2y,             ONLY: print_interface_dimensions,symmetries_check_and_load,&
 &                                 alat_mult_factor,artificial_spin_pol
  implicit none
@@ -74,37 +73,11 @@ subroutine a2y_db1(en,k,KSS_file_name)
  ! XC KIND/FUNCTIONAL
  !===================
  !
- select case (ahdr%ixc)
-  case (0)
-   GS_xc_FUNCTIONAL=NONE
-   GS_xc_KIND=NONE
-  case (1,7)
-   GS_xc_FUNCTIONAL=XC_LDA_C_PW
-   GS_xc_KIND=XC_EXCHANGE_CORRELATION
-  case (2)
-   GS_xc_FUNCTIONAL=XC_LDA_C_PZ
-   GS_xc_KIND=XC_EXCHANGE_CORRELATION
-  case (3)
-   GS_xc_FUNCTIONAL=XC_LDA_C_PZ
-   GS_xc_KIND=XC_EXCHANGE_CORRELATION
-  case (4)
-   GS_xc_FUNCTIONAL=XC_LDA_C_WIGNER
-   GS_xc_KIND=XC_EXCHANGE_CORRELATION
-  case (5)
-   GS_xc_FUNCTIONAL=XC_LDA_C_HL
-   GS_xc_KIND=XC_EXCHANGE_CORRELATION
-  case (6)
-   GS_xc_FUNCTIONAL=XC_LDA_C_XALPHA
-   GS_xc_KIND=XC_EXCHANGE_CORRELATION
-  case (8)
-   GS_xc_FUNCTIONAL=XC_EXCHANGE
-   GS_xc_KIND=XC_LDA_X
-  case (9:)
-   call warning ('GGA not supported: switching to LDA PW')
-   GS_xc_FUNCTIONAL = XC_LDA_C_PW
-   GS_xc_KIND = XC_EXCHANGE_CORRELATION
- end select
- !
+ if (ahdr%ixc.ge. 0) then
+   call XC_Abinit2Yambo(ahdr%ixc,GS_xc_FUNCTIONAL,GS_xc_KIND)
+ else !negative ahdr%ixc means abinit used libxc
+   call XC_Libxc2Yambo(ahdr%ixc,GS_xc_FUNCTIONAL,GS_xc_KIND)
+ end if
  !
  n_spinor=1
  n_sp_pol=1

interfaces/int_modules/.objects

@@ -1 +1 @@
-objs = mod_com2y.o mod_wf2y.o
+objs = mod_com2y.o mod_wf2y.o mod_xc2y.o