Commit 07e811b8 authored by gsamsonidze's avatar gsamsonidze

BerkeleyGW interface: added new experimental subroutine, updated documentation

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9624 c92efa57-630b-4861-b058-cf58834340f0
parent 9570d6a8
......@@ -63,7 +63,7 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw2bg
'cubic' | 'hexagonal'
type of crystal system, 'cubic' for space groups 1 ... 142 and 195 ... 230
and 'hexagonal' for space groups 143 ... 194. Only used if ibrav = 0 in a
pw.x run. Written to BerkeleyGW WFN, RHO, VXC and VNL files but no longer
pw.x run. Written to BerkeleyGW WFN, RHO, VXC and VKB files but no longer
used (except in SAPO code in BerkeleyGW). You can use the default value for
all systems. Don't set to different values in different files for the same
system or you will get errors in BerkeleyGW.
......@@ -269,11 +269,11 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw2bg
}
var vxc_zero_rho_core -type LOGICAL {
default { .TRUE. }
default { .FALSE. }
info {
set to .TRUE. to zero out NLCC or to .FALSE. to keep NLCC when computing
exchange-correlation potential. For details, see Hybertsen & Louie PRB 34,
5390 (1986), Eq. (38) and discussion afterward.
5390 (1986), Eq. (38) and discussion afterwards
}
}
......@@ -292,19 +292,35 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw2bg
}
}
var vnlg_flag -type LOGICAL {
var vscg_flag -type LOGICAL {
default { .FALSE. }
info {
write local part of self-consistent potential in G-space to
BerkeleyGW VSC file. Only used in SAPO code in BerkeleyGW
}
}
var vscg_file -type STRING {
default { 'VSC' }
info {
name of BerkeleyGW VSC output file. Only used in SAPO code in BerkeleyGW.
Not used if vscg_flag = .FALSE.
}
}
var vkbg_flag -type LOGICAL {
default { .FALSE. }
info {
write Kleinman-Bylander projectors in G-space to BerkeleyGW VNL file.
write Kleinman-Bylander projectors in G-space to BerkeleyGW VKB file.
Only used in SAPO code in BerkeleyGW
}
}
var vnlg_file -type STRING {
default { 'VNL' }
var vkbg_file -type STRING {
default { 'VKB' }
info {
name of BerkeleyGW VNL output file. Only used in SAPO code in BerkeleyGW.
Not used if vnlg_flag = .FALSE.
name of BerkeleyGW VKB output file. Only used in SAPO code in BerkeleyGW.
Not used if vkbg_flag = .FALSE.
}
}
......
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