diff --git a/util/upf2qso/README b/util/upf2qso/README
new file mode 100644
index 0000000..13ecd78
--- /dev/null
+++ b/util/upf2qso/README
@@ -0,0 +1,19 @@
+
+ upf2qso.C is a program that converts norm-conserving pseudopotentials
+ written in the UPF format (see http://www.pwscf.org) to the
+ www.quantum-simulation.org (QSO) format.
+
+ upf2qso only works for norm-conserving potentials. Ultrasoft potentials
+ are not supported
+
+ Test:
+ $ src/upf2qso 5.0 < data/C.pz-vbc.UPF > C.pz-vbc.xml
+ $ src/upf2qso 8.0 < data/Si.pz-vbc.UPF > Si.pz-vbc.xml
+ $ src/upf2qso 8.0 < data/30-Zn.LDA.fhi.UPF > Zn_FHI_LDA.xml
+
+ Additional files v.dat, vlin.dat, upf.dat contain various functions in
+ gnuplot compatible format
+
+ This program was written by F. Gygi
+ Debugging of version 1.2 was provided by Stefan Wippermann
+ Version 1.4, 2014-02-24. Fixed bug in 1.3 in calc of lmax
diff --git a/util/upf2qso/data/30-Zn.LDA.fhi.UPF b/util/upf2qso/data/30-Zn.LDA.fhi.UPF
new file mode 100644
index 0000000..6caffdf
--- /dev/null
+++ b/util/upf2qso/data/30-Zn.LDA.fhi.UPF
@@ -0,0 +1,1215 @@
+
+Generated using Fritz-Haber code
+Author: unknown Generation date: as well
+zinc, fhi98PP : Trouiller-Martins-type, LDA Ceperley/Alder Perdew/Wang (1992), local channel l=0
+ 1 The Pseudo was generated with a Scalar-Relativistic Calculation
+nl pn l occ Rcut Rcut US E pseu
+4s 0 0 2.00 0.00000000000 0.00000000000 0.00000000000
+4p 0 1 0.00 0.00000000000 0.00000000000 0.00000000000
+3d 0 2 10.00 0.00000000000 0.00000000000 0.00000000000
+
+
+
+
+ 0 Version Number
+ Zn Element
+ NC Norm - Conserving pseudopotential
+ F Nonlinear Core Correction
+SLA PZ NOGX NOGC Exchange-Correlation functional
+ 12.00000000000 Z valence
+ 0.00000000000 Total energy
+ 0.00000 0.00000 Suggested cutoff for wfc and rho
+ 2 Max angular momentum component
+ 527 Number of points in mesh
+ 3 2 Number of Wavefunctions, Number of Projectors
+ Wavefunctions nl l occ
+ 4s 0 2.00
+ 4p 1 0.00
+ 3d 2 10.00
+
+
+
+
+
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+ 2 Number of nonzero Dij
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+4s 0 2.00 Wavefunction
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diff --git a/util/upf2qso/data/C.pz-vbc.UPF b/util/upf2qso/data/C.pz-vbc.UPF
new file mode 100644
index 0000000..4e3320d
--- /dev/null
+++ b/util/upf2qso/data/C.pz-vbc.UPF
@@ -0,0 +1,525 @@
+
+Generated using ld1 code
+Author: P. Giannozzi Generation date: 1990
+Info: C LDA 2s2 2p2 VonBarth-Car, l=1 local
+ 0 The Pseudo was generated with a Non-Relativistic Calculation
+ 0.00000000000E+00 Local Potential cutoff radius
+nl pn l occ Rcut Rcut US E pseu
+2S 0 0 2.00 0.00000000000 0.00000000000 0.00000000000
+2P 0 1 2.00 0.00000000000 0.00000000000 0.00000000000
+
+
+
+
+ 0 Version Number
+ C Element
+ NC Norm - Conserving pseudopotential
+ F Nonlinear Core Correction
+ SLA PZ NOGX NOGC PZ Exchange-Correlation functional
+ 4.00000000000 Z valence
+ 0.00000000000 Total energy
+ 0.0000000 0.0000000 Suggested cutoff for wfc and rho
+ 0 Max angular momentum component
+ 269 Number of points in mesh
+ 2 1 Number of Wavefunctions, Number of Projectors
+ Wavefunctions nl l occ
+ 2S 0 2.00
+ 2P 1 2.00
+
+
+
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diff --git a/util/upf2qso/data/C.pz-vbc.xml b/util/upf2qso/data/C.pz-vbc.xml
new file mode 100644
index 0000000..1c297aa
--- /dev/null
+++ b/util/upf2qso/data/C.pz-vbc.xml
@@ -0,0 +1,2041 @@
+
+
+
+Translated from UPF format by upf2qso
+Generated using ld1 code
+Author: P. Giannozzi Generation date: 1990
+Info: C LDA 2s2 2p2 VonBarth-Car, l=1 local
+ 0 The Pseudo was generated with a Non-Relativistic Calculation
+ 0.00000000000E+00 Local Potential cutoff radius
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diff --git a/util/upf2qso/data/Si.pz-vbc.UPF b/util/upf2qso/data/Si.pz-vbc.UPF
new file mode 100644
index 0000000..8bcfdae
--- /dev/null
+++ b/util/upf2qso/data/Si.pz-vbc.UPF
@@ -0,0 +1,895 @@
+
+Generated using unknown code
+Author: von Barth and Car Generation date: before 1984
+Info: Si LDA 3s2 3p2 VonBarth-Car, l=2 local
+ 0 The Pseudo was generated with a Non-Relativistic Calculation
+ 0.00000000000E+00 Local Potential cutoff radius
+nl pn l occ Rcut Rcut US E pseu
+3S 0 0 2.00 0.00000000000 0.00000000000 0.00000000000
+3P 0 1 2.00 0.00000000000 0.00000000000 0.00000000000
+
+
+
+
+ 0 Version Number
+ Si Element
+ NC Norm - Conserving pseudopotential
+ F Nonlinear Core Correction
+ SLA PZ NOGX NOGC PZ Exchange-Correlation functional
+ 4.00000000000 Z valence
+ 0.00000000000 Total energy
+ 0.0000000 0.0000000 Suggested cutoff for wfc and rho
+ 1 Max angular momentum component
+ 431 Number of points in mesh
+ 2 2 Number of Wavefunctions, Number of Projectors
+ Wavefunctions nl l occ
+ 3S 0 2.00
+ 3P 1 2.00
+
+
+
+
+
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diff --git a/util/upf2qso/data/Si.pz-vbc.xml b/util/upf2qso/data/Si.pz-vbc.xml
new file mode 100644
index 0000000..fa23f43
--- /dev/null
+++ b/util/upf2qso/data/Si.pz-vbc.xml
@@ -0,0 +1,4045 @@
+
+
+
+Translated from UPF format by upf2qso
+Generated using unknown code
+Author: von Barth and Car Generation date: before 1984
+Info: Si LDA 3s2 3p2 VonBarth-Car, l=2 local
+ 0 The Pseudo was generated with a Non-Relativistic Calculation
+ 0.00000000000E+00 Local Potential cutoff radius
+nl pn l occ Rcut Rcut US E pseu
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+3P 0 1 2.00 0.00000000000 0.00000000000 0.00000000000
+SLA PZ NOGX NOGC
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diff --git a/util/upf2qso/data/Zn_FHI_LDA.xml b/util/upf2qso/data/Zn_FHI_LDA.xml
new file mode 100644
index 0000000..6b9189c
--- /dev/null
+++ b/util/upf2qso/data/Zn_FHI_LDA.xml
@@ -0,0 +1,4847 @@
+
+
+
+Translated from UPF format by upf2qso
+Generated using Fritz-Haber code
+Author: unknown Generation date: as well
+zinc, fhi98PP : Trouiller-Martins-type, LDA Ceperley/Alder Perdew/Wang (1992), local channel l=0
+ 1 The Pseudo was generated with a Scalar-Relativistic Calculation
+nl pn l occ Rcut Rcut US E pseu
+4s 0 0 2.00 0.00000000000 0.00000000000 0.00000000000
+4p 0 1 0.00 0.00000000000 0.00000000000 0.00000000000
+3d 0 2 10.00 0.00000000000 0.00000000000 0.00000000000
+SLA PZ NOGX NOGC
+
+Zn
+30
+65.39
+
+12
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+0
+0
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diff --git a/util/upf2qso/src/Makefile b/util/upf2qso/src/Makefile
new file mode 100644
index 0000000..7cdf2c0
--- /dev/null
+++ b/util/upf2qso/src/Makefile
@@ -0,0 +1,5 @@
+CXXFLAGS=-g
+upf2qso: upf2qso.o PeriodicTable.o spline.o
+ $(CXX) -o $@ $^
+clean:
+ rm -f *.o upf2qso
diff --git a/util/upf2qso/src/PeriodicTable.C b/util/upf2qso/src/PeriodicTable.C
new file mode 100644
index 0000000..877bf6c
--- /dev/null
+++ b/util/upf2qso/src/PeriodicTable.C
@@ -0,0 +1,175 @@
+////////////////////////////////////////////////////////////////////////////////
+//
+// Copyright (c) 2009 The Regents of the University of California
+//
+// This file is part of Qbox
+//
+// Qbox is distributed under the terms of the GNU General Public License
+// as published by the Free Software Foundation, either version 2 of
+// the License, or (at your option) any later version.
+// See the file COPYING in the root directory of this distribution
+// or .
+//
+////////////////////////////////////////////////////////////////////////////////
+//
+// PeriodicTable.C
+//
+////////////////////////////////////////////////////////////////////////////////
+// $Id: PeriodicTable.C,v 1.3 2009/02/14 22:47:30 fgygi Exp $
+
+#include "PeriodicTable.h"
+#include
+
+////////////////////////////////////////////////////////////////////////////////
+int PeriodicTable::z(string symbol) const
+{
+ map::const_iterator i = zmap.find(symbol);
+ assert( i != zmap.end() );
+ return (*i).second;
+}
+
+////////////////////////////////////////////////////////////////////////////////
+string PeriodicTable::symbol(int z) const
+{
+ assert(z>0 && z<=ptable.size());
+ return ptable[z-1].symbol;
+}
+
+////////////////////////////////////////////////////////////////////////////////
+string PeriodicTable::configuration(int z) const
+{
+ assert(z>0 && z<=ptable.size());
+ return ptable[z-1].config;
+}
+
+////////////////////////////////////////////////////////////////////////////////
+string PeriodicTable::configuration(string symbol) const
+{
+ return ptable[z(symbol)-1].config;
+}
+
+////////////////////////////////////////////////////////////////////////////////
+double PeriodicTable::mass(int z) const
+{
+ assert(z>0 && z<=ptable.size());
+ return ptable[z-1].mass;
+}
+
+////////////////////////////////////////////////////////////////////////////////
+double PeriodicTable::mass(string symbol) const
+{
+ return ptable[z(symbol)-1].mass;
+}
+
+////////////////////////////////////////////////////////////////////////////////
+int PeriodicTable::size(void) const
+{
+ return ptable.size();
+}
+
+////////////////////////////////////////////////////////////////////////////////
+PeriodicTable::PeriodicTable(void)
+{
+ ptable.push_back(Element(1,"H","1s1",1.00794));
+ ptable.push_back(Element(2,"He","1s2",4.00260));
+ ptable.push_back(Element(3, "Li","1s2 2s1", 6.941));
+ ptable.push_back(Element(4, "Be","1s2 2s2", 9.01218));
+ ptable.push_back(Element(5, "B", "1s2 2s2 2p1",10.811));
+ ptable.push_back(Element(6, "C", "1s2 2s2 2p2",12.0107));
+ ptable.push_back(Element(7, "N", "1s2 2s2 2p3",14.00674));
+ ptable.push_back(Element(8, "O", "1s2 2s2 2p4",15.9994));
+ ptable.push_back(Element(9, "F", "1s2 2s2 2p5",18.9884));
+ ptable.push_back(Element(10,"Ne","1s2 2s2 2p6",20.1797));
+
+ ptable.push_back(Element(11,"Na","[Ne] 3s1", 22.98977));
+ ptable.push_back(Element(12,"Mg","[Ne] 3s2", 24.3050));
+ ptable.push_back(Element(13,"Al","[Ne] 3s2 3p1",26.98154));
+ ptable.push_back(Element(14,"Si","[Ne] 3s2 3p2",28.0855));
+ ptable.push_back(Element(15,"P", "[Ne] 3s2 3p3",30.97376));
+ ptable.push_back(Element(16,"S", "[Ne] 3s2 3p4",32.066));
+ ptable.push_back(Element(17,"Cl","[Ne] 3s2 3p5",35.4527));
+ ptable.push_back(Element(18,"Ar","[Ne] 3s2 3p6",39.948));
+
+ ptable.push_back(Element(19,"K", "[Ar] 4s1",39.0983));
+ ptable.push_back(Element(20,"Ca","[Ar] 4s2",40.078));
+ ptable.push_back(Element(21,"Sc","[Ar] 3d1 4s2",44.95591));
+ ptable.push_back(Element(22,"Ti","[Ar] 3d2 4s2",47.867));
+ ptable.push_back(Element(23,"V", "[Ar] 3d3 4s2",50.9415));
+ ptable.push_back(Element(24,"Cr","[Ar] 3d5 4s1",51.9961));
+ ptable.push_back(Element(25,"Mn","[Ar] 3d5 4s2",54.93805));
+ ptable.push_back(Element(26,"Fe","[Ar] 3d6 4s2",55.845));
+ ptable.push_back(Element(27,"Co","[Ar] 3d7 4s2",58.9332));
+ ptable.push_back(Element(28,"Ni","[Ar] 3d8 4s2",58.6934));
+ ptable.push_back(Element(29,"Cu","[Ar] 3d10 4s1",63.546));
+ ptable.push_back(Element(30,"Zn","[Ar] 3d10 4s2",65.39));
+ ptable.push_back(Element(31,"Ga","[Ar] 3d10 4s2 4p1",69.723));
+ ptable.push_back(Element(32,"Ge","[Ar] 3d10 4s2 4p2",72.61));
+ ptable.push_back(Element(33,"As","[Ar] 3d10 4s2 4p3",74.9216));
+ ptable.push_back(Element(34,"Se","[Ar] 3d10 4s2 4p4",78.96));
+ ptable.push_back(Element(35,"Br","[Ar] 3d10 4s2 4p5",79.904));
+ ptable.push_back(Element(36,"Kr","[Ar] 3d10 4s2 4p6",83.80));
+
+ ptable.push_back(Element(37,"Rb","[Kr] 5s1",85.4678));
+ ptable.push_back(Element(38,"Sr","[Kr] 5s2",87.62));
+ ptable.push_back(Element(39,"Y" ,"[Kr] 4d1 5s2",88.90585));
+ ptable.push_back(Element(40,"Zr","[Kr] 4d2 5s2",91.224));
+ ptable.push_back(Element(41,"Nb","[Kr] 4d4 5s1",92.90638));
+ ptable.push_back(Element(42,"Mo","[Kr] 4d5 5s1",95.94));
+ ptable.push_back(Element(43,"Tc","[Kr] 4d5 5s2",98.0));
+ ptable.push_back(Element(44,"Ru","[Kr] 4d7 5s1",101.07));
+ ptable.push_back(Element(45,"Rh","[Kr] 4d8 5s1",102.9055));
+ ptable.push_back(Element(46,"Pd","[Kr] 4d10",106.42));
+ ptable.push_back(Element(47,"Ag","[Kr] 4d10 5s1",107.8682));
+ ptable.push_back(Element(48,"Cd","[Kr] 4d10 5s2",112.411));
+ ptable.push_back(Element(49,"In","[Kr] 4d10 5s2 5p1",114.818));
+ ptable.push_back(Element(50,"Sn","[Kr] 4d10 5s2 5p2",118.710));
+ ptable.push_back(Element(51,"Sb","[Kr] 4d10 5s2 5p3",121.760));
+ ptable.push_back(Element(52,"Te","[Kr] 4d10 5s2 5p4",127.60));
+ ptable.push_back(Element(53,"I" ,"[Kr] 4d10 5s2 5p5",126.90447));
+ ptable.push_back(Element(54,"Xe","[Kr] 4d10 5s2 5p6",131.29));
+
+ ptable.push_back(Element(55,"Cs","[Xe] 6s1",132.90545));
+ ptable.push_back(Element(56,"Ba","[Xe] 6s2",137.327));
+ ptable.push_back(Element(57,"La","[Xe] 5d1 6s2",138.9055));
+ ptable.push_back(Element(58,"Ce","[Xe] 4f1 5d1 6s2",140.116));
+ ptable.push_back(Element(59,"Pr","[Xe] 4f3 6s2",140.90765));
+ ptable.push_back(Element(60,"Nd","[Xe] 4f4 6s2",144.24));
+ ptable.push_back(Element(61,"Pm","[Xe] 4f5 6s2",145.0));
+ ptable.push_back(Element(62,"Sm","[Xe] 4f6 6s2",150.36));
+ ptable.push_back(Element(63,"Eu","[Xe] 4f7 6s2",151.964));
+ ptable.push_back(Element(64,"Gd","[Xe] 4f7 5d1 6s2",157.25));
+ ptable.push_back(Element(65,"Tb","[Xe] 4f9 6s2",158.92534));
+ ptable.push_back(Element(66,"Dy","[Xe] 4f10 6s2",162.50));
+ ptable.push_back(Element(67,"Ho","[Xe] 4f11 6s2",164.93032));
+ ptable.push_back(Element(68,"Er","[Xe] 4f12 6s2",167.26));
+ ptable.push_back(Element(69,"Tm","[Xe] 4f13 6s2",168.93421));
+ ptable.push_back(Element(70,"Yb","[Xe] 4f14 6s2",173.04));
+ ptable.push_back(Element(71,"Lu","[Xe] 4f14 5d1 6s2",174.967));
+ ptable.push_back(Element(72,"Hf","[Xe] 4f14 5d2 6s2",178.49));
+ ptable.push_back(Element(73,"Ta","[Xe] 4f14 5d3 6s2",180.9479));
+ ptable.push_back(Element(74,"W" ,"[Xe] 4f14 5d4 6s2",183.84));
+ ptable.push_back(Element(75,"Re","[Xe] 4f14 5d5 6s2",186.207));
+ ptable.push_back(Element(76,"Os","[Xe] 4f14 5d6 6s2",190.23));
+ ptable.push_back(Element(77,"Ir","[Xe] 4f14 5d7 6s2",192.217));
+ ptable.push_back(Element(78,"Pt","[Xe] 4f14 5d9 6s1",195.078));
+ ptable.push_back(Element(79,"Au","[Xe] 4f14 5d10 6s1",196.96655));
+ ptable.push_back(Element(80,"Hg","[Xe] 4f14 5d10 6s2",200.59));
+ ptable.push_back(Element(81,"Tl","[Xe] 4f14 5d10 6s2 6p1",204.3833));
+ ptable.push_back(Element(82,"Pb","[Xe] 4f14 5d10 6s2 6p2",207.2));
+ ptable.push_back(Element(83,"Bi","[Xe] 4f14 5d10 6s2 6p3",208.98038));
+ ptable.push_back(Element(84,"Po","[Xe] 4f14 5d10 6s2 6p4",209.0));
+ ptable.push_back(Element(85,"At","[Xe] 4f14 5d10 6s2 6p5",210.0));
+ ptable.push_back(Element(86,"Rn","[Xe] 4f14 5d10 6s2 6p6",222.0));
+
+ ptable.push_back(Element(87,"Fr","[Rn] 7s1",223.0));
+ ptable.push_back(Element(88,"Ra","[Rn] 7s2",226.0));
+ ptable.push_back(Element(89,"Ac","[Rn] 6d1 7s2",227.0));
+ ptable.push_back(Element(90,"Th","[Rn] 6d2 7s2",232.0381));
+ ptable.push_back(Element(91,"Pa","[Rn] 5f2 6d1 7s2",231.03588));
+ ptable.push_back(Element(92,"U" ,"[Rn] 5f3 6d1 7s2",238.0289));
+ ptable.push_back(Element(93,"Np","[Rn] 5f4 6d1 7s2",237.0));
+ ptable.push_back(Element(94,"Pu","[Rn] 5f5 6d1 7s2",244.0));
+
+ for ( int i = 0; i < ptable.size(); i++ )
+ zmap[ptable[i].symbol] = i+1;
+}
diff --git a/util/upf2qso/src/PeriodicTable.h b/util/upf2qso/src/PeriodicTable.h
new file mode 100644
index 0000000..df7b0cd
--- /dev/null
+++ b/util/upf2qso/src/PeriodicTable.h
@@ -0,0 +1,57 @@
+////////////////////////////////////////////////////////////////////////////////
+//
+// Copyright (c) 2009 The Regents of the University of California
+//
+// This file is part of Qbox
+//
+// Qbox is distributed under the terms of the GNU General Public License
+// as published by the Free Software Foundation, either version 2 of
+// the License, or (at your option) any later version.
+// See the file COPYING in the root directory of this distribution
+// or .
+//
+////////////////////////////////////////////////////////////////////////////////
+//
+// PeriodicTable.h
+//
+////////////////////////////////////////////////////////////////////////////////
+// $Id: PeriodicTable.h,v 1.2 2009/02/14 22:47:30 fgygi Exp $
+
+#ifndef PERIODICTABLE_H
+#define PERIODICTABLE_H
+
+#include