Version 5.3.0, Revision 23890, Hash 01005b4

MODIFIED *  config/m4/acx_fortran_flags.m4 configure include/version/version.m4 common/Kramers_Kronig.F

Bugs:
 -Fixed bug iusse #163

Additions:
-

Changes:
-

Patch sent by:  Claudio Attaccalite <[email protected]>

config/m4/acx_fortran_flags.m4

@@ -104,7 +104,7 @@ i?86*linux*)
        CPU_FLAG=" "
        ;;
     esac
-    SYSFLAGS="-assume bscc -O3 -g $CPU_FLAG"
+    SYSFLAGS="-assume bscc -O2 -g $CPU_FLAG"
     FUFLAGS="-assume bscc -O0 $CPU_FLAG"
     DEBUG_FLAGS="-check all -CB -traceback -check bound"
   ;;
@@ -361,7 +361,7 @@ aarch*linux* | arm*linux* )
        CPU_FLAG=" "
        ;;
     esac
-    SYSFLAGS="-assume bscc -O3 -g ${CPU_FLAG}"
+    SYSFLAGS="-assume bscc -O2 -g ${CPU_FLAG}"
     FUFLAGS="-assume bscc -O0 -g ${CPU_FLAG}"
     NETCDFFLAGS="-DpgiFortran"
     DEBUG_FLAGS="-CB -traceback -debug full"

configure

@@ -1,6 +1,6 @@
 #! /bin/sh
 # Guess values for system-dependent variables and create Makefiles.
-# Generated by GNU Autoconf 2.71 for Yambo 5.3.0 r.23890 h.482cde76e8.
+# Generated by GNU Autoconf 2.71 for Yambo 5.3.0 r.23891 h.01005b4b32.
 #
 # Report bugs to <[email protected]>.
 #
@@ -610,8 +610,8 @@ MAKEFLAGS=
 # Identity of this package.
 PACKAGE_NAME='Yambo'
 PACKAGE_TARNAME='yambo'
-PACKAGE_VERSION='5.3.0 r.23890 h.482cde76e8'
-PACKAGE_STRING='Yambo 5.3.0 r.23890 h.482cde76e8'
+PACKAGE_VERSION='5.3.0 r.23891 h.01005b4b32'
+PACKAGE_STRING='Yambo 5.3.0 r.23891 h.01005b4b32'
 PACKAGE_BUGREPORT='[email protected]'
 PACKAGE_URL=''
 
@@ -1659,7 +1659,7 @@ 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 5.3.0 r.23890 h.482cde76e8 to adapt to many kinds of systems.
+\`configure' configures Yambo 5.3.0 r.23891 h.01005b4b32 to adapt to many kinds of systems.
 
 Usage: $0 [OPTION]... [VAR=VALUE]...
 
@@ -1725,7 +1725,7 @@ fi
 
 if test -n "$ac_init_help"; then
   case $ac_init_help in
-     short | recursive ) echo "Configuration of Yambo 5.3.0 r.23890 h.482cde76e8:";;
+     short | recursive ) echo "Configuration of Yambo 5.3.0 r.23891 h.01005b4b32:";;
    esac
   cat <<\_ACEOF
 
@@ -1967,7 +1967,7 @@ fi
 test -n "$ac_init_help" && exit $ac_status
 if $ac_init_version; then
   cat <<\_ACEOF
-Yambo configure 5.3.0 r.23890 h.482cde76e8
+Yambo configure 5.3.0 r.23891 h.01005b4b32
 generated by GNU Autoconf 2.71
 
 Copyright (C) 2021 Free Software Foundation, Inc.
@@ -2596,7 +2596,7 @@ 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 5.3.0 r.23890 h.482cde76e8, which was
+It was created by Yambo $as_me 5.3.0 r.23891 h.01005b4b32, which was
 generated by GNU Autoconf 2.71.  Invocation command line was
 
   $ $0$ac_configure_args_raw
@@ -3354,8 +3354,8 @@ ac_compiler_gnu=$ac_cv_c_compiler_gnu
 SVERSION="5"
 SSUBVERSION="3"
 SPATCHLEVEL="0"
-SREVISION="23890"
-SHASH="482cde76e8"
+SREVISION="23891"
+SHASH="01005b4b32"
 
 
 
@@ -7334,7 +7334,7 @@ i?86*linux*)
        CPU_FLAG=" "
        ;;
     esac
-    SYSFLAGS="-assume bscc -O3 -g $CPU_FLAG"
+    SYSFLAGS="-assume bscc -O2 -g $CPU_FLAG"
     FUFLAGS="-assume bscc -O0 $CPU_FLAG"
     DEBUG_FLAGS="-check all -CB -traceback -check bound"
   ;;
@@ -7591,7 +7591,7 @@ aarch*linux* | arm*linux* )
        CPU_FLAG=" "
        ;;
     esac
-    SYSFLAGS="-assume bscc -O3 -g ${CPU_FLAG}"
+    SYSFLAGS="-assume bscc -O2 -g ${CPU_FLAG}"
     FUFLAGS="-assume bscc -O0 -g ${CPU_FLAG}"
     NETCDFFLAGS="-DpgiFortran"
     DEBUG_FLAGS="-CB -traceback -debug full"
@@ -17784,7 +17784,7 @@ cat >>$CONFIG_STATUS <<\_ACEOF || ac_write_fail=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 5.3.0 r.23890 h.482cde76e8, which was
+This file was extended by Yambo $as_me 5.3.0 r.23891 h.01005b4b32, which was
 generated by GNU Autoconf 2.71.  Invocation command line was
 
   CONFIG_FILES    = $CONFIG_FILES
@@ -17848,7 +17848,7 @@ ac_cs_config_escaped=`printf "%s\n" "$ac_cs_config" | sed "s/^ //; s/'/'\\\\\\\\
 cat >>$CONFIG_STATUS <<_ACEOF || ac_write_fail=1
 ac_cs_config='$ac_cs_config_escaped'
 ac_cs_version="\\
-Yambo config.status 5.3.0 r.23890 h.482cde76e8
+Yambo config.status 5.3.0 r.23891 h.01005b4b32
 configured by $0, generated by GNU Autoconf 2.71,
   with options \\"\$ac_cs_config\\"
 

include/version/version.m4

@@ -1,9 +1,9 @@
-AC_INIT(Yambo, 5.3.0 r.23889 h.8803efb31, [email protected])
+AC_INIT(Yambo, 5.3.0 r.23890 h.482cde76e8, [email protected])
 SVERSION="5"
 SSUBVERSION="3"
 SPATCHLEVEL="0"
-SREVISION="23889"
-SHASH="8803efb31"
+SREVISION="23890"
+SHASH="482cde76e8"
 AC_SUBST(SVERSION)
 AC_SUBST(SSUBVERSION)
 AC_SUBST(SPATCHLEVEL)

src/common/Kramers_Kronig.F

@@ -17,7 +17,7 @@ subroutine Kramers_Kronig(fi,wi,ni,fo,wo,no,y0)
  !
  ! fo is not INITIALIZED to 0. !
  !
- use pars,    ONLY:SP
+ use pars,    ONLY:SP,cZERO
  !
  implicit none
  !
@@ -30,6 +30,8 @@ subroutine Kramers_Kronig(fi,wi,ni,fo,wo,no,y0)
  !
  integer      :: i1,i2
  complex(SP)  :: m(ni-1),q(ni-1)
+ m=cZERO
+ q=cZERO
  !
  do i1=1,ni-1
    m(i1)=(fi(i1)-fi(i1+1))/(wi(i1)-wi(i1+1))
@@ -41,7 +43,7 @@ subroutine Kramers_Kronig(fi,wi,ni,fo,wo,no,y0)
    do i2=1,ni-1
      fo(i1)=fo(i1)+m(i2)*(wi(i2)-wi(i2+1))+&
 &           (q(i2)+m(i2)*(wo(i1)-y0))*&
-&           log((wi(i2)-wo(i1)+y0)/(wi(i2+1)-wo(i1)+y0))
+&           (log(wi(i2)-wo(i1)+y0)-log(wi(i2+1)-wo(i1)+y0))
    enddo
  enddo
  !