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qbox
qbox-public
Commits
6fe308c2
Commit
6fe308c2
authored
Aug 27, 2018
by
Francois Gygi
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cleanup space and rename io variable
parent
f6cbcf01
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3 changed files
with
8 additions
and
7 deletions
+8
-7
ResponseCmd.C
src/ResponseCmd.C
+4
-4
ResponseCmd.h
src/ResponseCmd.h
+3
-2
notes
util/vext/notes
+1
-1
No files found.
src/ResponseCmd.C
View file @
6fe308c2
...
...
@@ -304,7 +304,7 @@ void ResponseCmd::responseEfield(double amplitude, bool rpa, bool ipa,
////////////////////////////////////////////////////////////////////////////////
void
ResponseCmd
::
responseVext
(
bool
rpa
,
bool
ipa
,
int
nitscf
,
int
nite
,
string
io
)
string
fmt
)
{
s
->
wf
.
info
(
cout
,
"wavefunction"
);
...
...
@@ -320,7 +320,7 @@ void ResponseCmd::responseVext(bool rpa, bool ipa, int nitscf, int nite,
stepper
->
set_update_vxc
(
false
);
}
assert
(
io
==
"xml"
||
io
==
"cube"
);
assert
(
fmt
==
"xml"
||
fmt
==
"cube"
);
// save a copy of initial wave functions
Wavefunction
wf0
(
s
->
wf
);
...
...
@@ -441,7 +441,7 @@ void ResponseCmd::responseVext(bool rpa, bool ipa, int nitscf, int nite,
else
filename
=
s
->
vext
->
filename
()
+
".response."
+
((
ispin
==
0
)
?
"spin0"
:
"spin1"
);
if
(
io
==
"xml"
)
if
(
fmt
==
"xml"
)
{
tm_write_drho
.
start
();
Function3d
f
;
...
...
@@ -500,7 +500,7 @@ void ResponseCmd::responseVext(bool rpa, bool ipa, int nitscf, int nite,
os
.
close
();
tm_write_drho
.
stop
();
}
// if
io
}
// if
fmt
}
//if ( myrow == 0 && mycol == 0 )
}
// for ispin
...
...
src/ResponseCmd.h
View file @
6fe308c2
...
...
@@ -27,8 +27,9 @@ class ResponseCmd : public Cmd
{
private
:
void
responseEfield
(
double
amplitude
,
bool
rpa
,
bool
ipa
,
int
nitscf
,
int
nite
);
void
responseVext
(
bool
rpa
,
bool
ipa
,
int
nitscf
,
int
nite
,
string
io
);
void
responseEfield
(
double
amplitude
,
bool
rpa
,
bool
ipa
,
int
nitscf
,
int
nite
);
void
responseVext
(
bool
rpa
,
bool
ipa
,
int
nitscf
,
int
nite
,
std
::
string
fmt
);
public
:
...
...
util/vext/notes
View file @
6fe308c2
...
...
@@ -30,7 +30,7 @@ run 0 1 200
149.70837 149.72245
</eigenvalues>
Eigenvalues in Hartree:
Eigenvalues in Hartree:
40.81741 eV = 1.4999999 Ha
68.02907 eV = 2.5000018 Ha
95.24116 eV = 3.5000196 Ha
...
...
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