Commit 470e2faa by Francois Gygi

Merge branch 'develop'

parents 16e0430e 3635f3ad
......@@ -46,6 +46,13 @@ int ResponseCmd::action(int argc, char **argv)
cout << " ResponseCmd: ecut = 0.0, cannot run" << endl;
return 1;
}
if ( s->wf.nel() != 2 * s->wf.nst() )
{
if ( ui->onpe0() )
cout << " ResponseCmd: cannot run with fractionally\n"
" occupied or empty states" << endl;
return 1;
}
bool rpa = false;
bool ipa = false;
......
......@@ -19,5 +19,5 @@
#include "release.h"
std::string release(void)
{
return std::string("rel1_71_4");
return std::string("rel1_71_4dev");
}
......@@ -159,7 +159,7 @@ void skipln(void)
}
////////////////////////////////////////////////////////////////////////////////
const string release="1.9";
const string release="1.10";
int main(int argc, char** argv)
{
......@@ -352,7 +352,6 @@ int main(int argc, char** argv)
upf_nlcc.resize(upf_mesh_size);
seek_str("<PP_NLCC>");
skipln();
vector<double> upf_nlcc(upf_mesh_size);
for ( int i = 0; i < upf_mesh_size; i++ )
cin >> upf_nlcc[i];
seek_str("</PP_NLCC>");
......@@ -551,7 +550,7 @@ int main(int argc, char** argv)
{
assert(upf_mesh_size==upf_nlcc.size());
for ( int i = 0; i < upf_nlcc.size(); i++ )
f[i] = upf_nlcc[i];
f[i] = upf_nlcc[i];
int n = upf_nlcc.size();
int bcnat_left = 0;
double yp_left = 0.0;
......
set cell 16 0 0 0 16 0 0 0 16
set ecut 20
set ecut 30
set ecutprec 10
set wf_dyn JD
set nempty 32
......
<?xml version="1.0"?>
<schema xmlns="http://www.w3.org/2001/XMLSchema"
xmlns:fpmd="http://www.quantum-simulation.org/ns/fpmd/fpmd-1.0"
targetNamespace="http://www.quantum-simulation.org/ns/fpmd/fpmd-1.0">
<annotation>
<documentation>
function3d.xsd, v1.0 (2020-07-24)
http://www.quantum-simulation.org
function3d XML Schema specification.
</documentation>
</annotation>
<element name="function3d" type="fpmd:function3dType"/>
<complexType name="function3dType">
<sequence minOccurs="0">
<element name="domain" type="fpmd:domainType"/>
<element name="reference_domain" minOccurs="0" type="fpmd:domainType"/>
<element name="grid" type="fpmd:gridType"/>
<element name="grid_function" type="fpmd:grid_functionType"/>
</sequence>
<attribute name="name" type="fpmd:functionNameType" use="optional"/>
</complexType>
<complexType name="grid_functionType">
<simpleContent>
<extension base="string">
<attribute name="type" type="fpmd:numericType" use="required"/>
<attribute name="nx" type="positiveInteger" use="required"/>
<attribute name="ny" type="positiveInteger" use="required"/>
<attribute name="nz" type="positiveInteger" use="required"/>
<attribute name="x0" type="nonNegativeInteger" default="0"/>
<attribute name="y0" type="nonNegativeInteger" default="0"/>
<attribute name="z0" type="nonNegativeInteger" default="0"/>
<attribute name="encoding" type="fpmd:encodingType" use="required"/>
<attribute name="href" type="anyURI" use="optional"/>
</extension>
</simpleContent>
</complexType>
<complexType name="domainType">
<attribute name="a" type="fpmd:d3vectorType" use="required"/>
<attribute name="b" type="fpmd:d3vectorType" use="required"/>
<attribute name="c" type="fpmd:d3vectorType" use="required"/>
</complexType>
<complexType name="gridType">
<attribute name="nx" type="positiveInteger" use="required"/>
<attribute name="ny" type="positiveInteger" use="required"/>
<attribute name="nz" type="positiveInteger" use="required"/>
</complexType>
<simpleType name="d3vectorType">
<restriction>
<simpleType>
<list itemType="double"/>
</simpleType>
<length value="3"/>
</restriction>
</simpleType>
<simpleType name="numericType">
<restriction base="string">
<enumeration value="double"/>
<enumeration value="complex"/>
</restriction>
</simpleType>
<simpleType name="encodingType">
<restriction base="string">
<enumeration value="text"/>
<enumeration value="base64"/>
</restriction>
</simpleType>
<simpleType name="functionNameType">
<restriction base="string">
</restriction>
</simpleType>
</schema>
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