Installation problem with psi dmrg

nesquik91 · February 13, 2016, 7:16am

Dear psi4 users,

I’m having trouble with installation problem.

At the end of “make”, I got these error messages.

…/…/…/lib/libdmrg.a(dmrgscf.cc.o): In function psi::dmrg::dmrg(psi::Options&)': /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0xa0d): undefined reference toCheMPS2::Initialize::Init()’
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0xa2a): undefined reference to CheMPS2::ConvergenceScheme::ConvergenceScheme(int)' /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0xa6d): undefined reference toCheMPS2::ConvergenceScheme::setInstruction(int, int, double, int, double)’
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x10c9): undefined reference to CheMPS2::DMRGSCFindices::DMRGSCFindices(int, int, int*, int*, int*)' /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x10e6): undefined reference toCheMPS2::DMRGSCFunitary::DMRGSCFunitary(CheMPS2::DMRGSCFindices*)’
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x110f): undefined reference to CheMPS2::DMRGSCFintegrals::DMRGSCFintegrals(CheMPS2::DMRGSCFindices*)' /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x111b): undefined reference toCheMPS2::DMRGSCFindices::getDMRGcumulative(int) const’
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x1190): undefined reference to CheMPS2::DMRGSCFmatrix::DMRGSCFmatrix(CheMPS2::DMRGSCFindices*)' /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x119d): undefined reference toCheMPS2::DMRGSCFmatrix::clear()’
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x11ba): undefined reference to CheMPS2::DMRGSCFmatrix::DMRGSCFmatrix(CheMPS2::DMRGSCFindices*)' /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x11c7): undefined reference toCheMPS2::DMRGSCFmatrix::clear()’
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x11e4): undefined reference to CheMPS2::DMRGSCFmatrix::DMRGSCFmatrix(CheMPS2::DMRGSCFindices*)' /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x11f1): undefined reference toCheMPS2::DMRGSCFmatrix::clear()’
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x120e): undefined reference to CheMPS2::DMRGSCFmatrix::DMRGSCFmatrix(CheMPS2::DMRGSCFindices*)' /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x121b): undefined reference toCheMPS2::DMRGSCFmatrix::clear()’
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x1238): undefined reference to CheMPS2::DMRGSCFwtilde::DMRGSCFwtilde(CheMPS2::DMRGSCFindices*)' /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x15c2): undefined reference toCheMPS2::Hamiltonian::Hamiltonian(int, int, int const*)’
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x1603): undefined reference to CheMPS2::Problem::Problem(CheMPS2::Hamiltonian const*, int, int, int)' /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x1610): undefined reference toCheMPS2::Problem::checkConsistency() const’
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x1625): undefined reference to CheMPS2::Problem::SetupReorderD2h()' /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x182f): undefined reference toCheMPS2::DMRGSCFmatrix::DMRGSCFmatrix(CheMPS2::DMRGSCFindices*)’
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x18a8): undefined reference to CheMPS2::DMRGSCFindices::getNirreps() const' /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x18be): undefined reference toCheMPS2::DMRGSCFindices::getNOCC(int) const’
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x18cc): undefined reference to CheMPS2::DMRGSCFindices::getNDMRG(int) const' /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x18df): undefined reference toCheMPS2::DMRGSCFindices::getOrigNOCCstart(int) const’
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x1907): undefined reference to CheMPS2::DMRGSCFindices::getNOCC(int) const' /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x1915): undefined reference toCheMPS2::DMRGSCFindices::getNDMRG(int) const’
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x192b): undefined reference to CheMPS2::DMRGSCFindices::getNDMRG(int) const' /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x193a): undefined reference toCheMPS2::DMRGSCFindices::getOrigNDMRGstart(int) const’
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x1962): undefined reference to CheMPS2::DMRGSCFindices::getNDMRG(int) const' /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x1975): undefined reference toCheMPS2::DMRGSCFindices::getNVIRT(int) const’
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x1984): undefined reference to CheMPS2::DMRGSCFindices::getOrigNVIRTstart(int) const' /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x19ac): undefined reference toCheMPS2::DMRGSCFindices::getNVIRT(int) const’
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x19bc): undefined reference to CheMPS2::DMRGSCFindices::getNirreps() const' /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x1ec8): undefined reference toCheMPS2::DMRGSCFunitary::getNumVariablesX() const’
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x1f09): undefined reference to CheMPS2::DMRGSCFunitary::getNumVariablesX() const' /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x1f2d): undefined reference toCheMPS2::DMRGSCFunitary::getNumVariablesX() const’
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x1f53): undefined reference to CheMPS2::DMRGSCFunitary::getNumVariablesX() const' /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x1f98): undefined reference toCheMPS2::DMRGSCFindices::getNORB(int) const’
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x2052): undefined reference to CheMPS2::EdmistonRuedenberg::EdmistonRuedenberg(CheMPS2::Hamiltonian*, int)' /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x20aa): undefined reference toCheMPS2::DMRGSCFunitary::loadU(std::string)’
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x2123): undefined reference to CheMPS2::DMRGSCFunitary::getNumVariablesX() const' /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x213e): undefined reference toCheMPS2::DIIS::DIIS(int, int, int)’
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x2181): undefined reference to CheMPS2::DIIS::loadDIIS(std::string)' /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x2336): undefined reference toCheMPS2::DMRGSCFunitary::getNumVariablesX() const’
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x2535): undefined reference to CheMPS2::DMRGSCFunitary::updateUnitary(double*, double*, double*, bool, bool)' /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x25fd): undefined reference toCheMPS2::DMRGSCFunitary::getLog(double*, double*, double*) const’
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x261a): undefined reference to CheMPS2::DIIS::appendNew(double*, double*)' /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x262f): undefined reference toCheMPS2::DIIS::calculateParam(double*)’
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x265a): undefined reference to CheMPS2::DMRGSCFunitary::updateUnitary(double*, double*, double*, bool, bool)' /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x2ac5): undefined reference toCheMPS2::DMRGSCFunitary::saveU(std::string) const’
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x2b2a): undefined reference to CheMPS2::DIIS::saveDIIS(std::string) const' /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x3048): undefined reference toCheMPS2::DMRG::DMRG(CheMPS2::Problem*, CheMPS2::ConvergenceScheme*, bool, std::string)’
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x306d): undefined reference to CheMPS2::DMRG::Solve()' /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x308d): undefined reference toCheMPS2::DMRG::calc2DMandCorrelations()’
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x30ad): undefined reference to CheMPS2::CASSCF::copy2DMover(CheMPS2::TwoDM*, int, double*)' /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x30d0): undefined reference toCheMPS2::DMRG::activateExcitations(int)’
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x3108): undefined reference to CheMPS2::DMRG::newExcitation(double)' /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x353d): undefined reference toCheMPS2::DMRGSCFunitary::getNumVariablesX() const’
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x3558): undefined reference to CheMPS2::DIIS::DIIS(int, int, int)' /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x358a): undefined reference toCheMPS2::DMRGSCFunitary::makeSureAllBlocksDetOne(double*, double*)’
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x38bf): undefined reference to CheMPS2::EdmistonRuedenberg::Optimize(double*, double*, bool, double, int)' /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x38df): undefined reference toCheMPS2::EdmistonRuedenberg::FiedlerExchange(int, double*, double*)’
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x38ec): undefined reference to CheMPS2::EdmistonRuedenberg::getUnitary()' /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x38ff): undefined reference toCheMPS2::CASSCF::fillLocalizedOrbitalRotations(CheMPS2::DMRGSCFunitary*, CheMPS2::DMRGSCFindices*, double*)’
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x391c): undefined reference to CheMPS2::DMRGSCFunitary::rotateActiveSpaceVectors(double*, double*)' /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x44a1): undefined reference toCheMPS2::DMRG::calc2DMandCorrelations()’
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x44c1): undefined reference to CheMPS2::CASSCF::copy2DMover(CheMPS2::TwoDM*, int, double*)' /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x44e6): undefined reference toCheMPS2::Correlations::Print(int, int) const’
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x44f3): undefined reference to CheMPS2::DMRG::deleteStoredOperators()' /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x46cf): undefined reference toCheMPS2::CASSCF::setDMRG1DM(int, int, double*, double*)’
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x46ef): undefined reference to CheMPS2::CASSCF::calcNOON(CheMPS2::DMRGSCFindices*, double*, double*, double*)' /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x504d): undefined reference toCheMPS2::CASSCF::buildFmat(CheMPS2::DMRGSCFmatrix*, CheMPS2::DMRGSCFmatrix const*, CheMPS2::DMRGSCFmatrix const*, CheMPS2::DMRGSCFmatrix const*, CheMPS2::DMRGSCFindices const*, CheMPS2::DMRGSCFintegrals const*, double*, double*)’
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x508b): undefined reference to CheMPS2::CASSCF::buildWtilde(CheMPS2::DMRGSCFwtilde*, CheMPS2::DMRGSCFmatrix const*, CheMPS2::DMRGSCFmatrix const*, CheMPS2::DMRGSCFmatrix const*, CheMPS2::DMRGSCFindices const*, CheMPS2::DMRGSCFintegrals const*, double*, double*)' /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x50c3): undefined reference toCheMPS2::CASSCF::augmentedHessianNR(CheMPS2::DMRGSCFmatrix const*, CheMPS2::DMRGSCFwtilde const*, CheMPS2::DMRGSCFindices const*, CheMPS2::DMRGSCFunitary const*, double*, double*, double*)’
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x5565): undefined reference to CheMPS2::DMRGSCFunitary::saveU(std::string) const' /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x66b2): undefined reference toCheMPS2::CASSCF::rotate2DMand1DM(int, int, double*, double*, double*, double*)’
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x66cf): undefined reference to CheMPS2::DMRGSCFunitary::rotateActiveSpaceVectors(double*, double*)' ../../../lib/libdmrg.a(dmrgscf.cc.o): In functionpsi::dmrg::buildHamDMRG(boost::shared_ptrpsi::IntegralTransform, boost::shared_ptrpsi::MOSpace, CheMPS2::DMRGSCFmatrix*, CheMPS2::DMRGSCFindices*, CheMPS2::Hamiltonian*, boost::shared_ptrpsi::PSIO, boost::shared_ptrpsi::Wavefunction)’:
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x847c): undefined reference to CheMPS2::DMRGSCFindices::getNirreps() const' /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x8498): undefined reference toCheMPS2::DMRGSCFindices::getNOCC(int) const’
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x84da): undefined reference to CheMPS2::DMRGSCFmatrix::get(int, int, int) const' /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x8526): undefined reference toCheMPS2::DMRGSCFindices::getDMRGcumulative(int) const’
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x8574): undefined reference to CheMPS2::DMRGSCFindices::getNDMRG(int) const' /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x85c0): undefined reference toCheMPS2::DMRGSCFindices::getNDMRG(int) const’
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x8645): undefined reference to CheMPS2::DMRGSCFmatrix::get(int, int, int) const' /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x867a): undefined reference toCheMPS2::Hamiltonian::setTmat(int, int, double)’
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x869a): undefined reference to CheMPS2::DMRGSCFindices::getNDMRG(int) const' /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x86d4): undefined reference toCheMPS2::DMRGSCFindices::getNDMRG(int) const’
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x86fd): undefined reference to CheMPS2::DMRGSCFindices::getNirreps() const' /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x8738): undefined reference toCheMPS2::Hamiltonian::setEconst(double)’
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x8942): undefined reference to CheMPS2::Hamiltonian::setVmat(int, int, int, int, double)' ../../../lib/libdmrg.a(dmrgscf.cc.o): In functionpsi::dmrg::buildQmatOCC(CheMPS2::DMRGSCFmatrix*, CheMPS2::DMRGSCFindices*, boost::shared_ptrpsi::Matrix, boost::shared_ptrpsi::Matrix, boost::shared_ptrpsi::Matrix, boost::shared_ptrpsi::JK, boost::shared_ptrpsi::Wavefunction)’:
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x8db2): undefined reference to CheMPS2::DMRGSCFindices::getNirreps() const' /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x8dde): undefined reference toCheMPS2::DMRGSCFindices::getNOCC(int) const’
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x8e07): undefined reference to CheMPS2::DMRGSCFindices::getNOCC(int) const' /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x8e1a): undefined reference toCheMPS2::DMRGSCFindices::getNirreps() const’
…/…/…/lib/libdmrg.a(dmrgscf.cc.o): In function psi::dmrg::copyPSIMXtoCHEMPS2MX(boost::shared_ptr<psi::Matrix>, CheMPS2::DMRGSCFindices*, CheMPS2::DMRGSCFmatrix*)': /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x9d6c): undefined reference toCheMPS2::DMRGSCFindices::getNirreps() const’
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x9d95): undefined reference to CheMPS2::DMRGSCFindices::getNORB(int) const' /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x9db0): undefined reference toCheMPS2::DMRGSCFindices::getNORB(int) const’
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x9df3): undefined reference to CheMPS2::DMRGSCFmatrix::set(int, int, int, double)' /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x9e06): undefined reference toCheMPS2::DMRGSCFindices::getNORB(int) const’
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x9e23): undefined reference to CheMPS2::DMRGSCFindices::getNORB(int) const' /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0x9e37): undefined reference toCheMPS2::DMRGSCFindices::getNirreps() const’
…/…/…/lib/libdmrg.a(dmrgscf.cc.o): In function psi::dmrg::copyCHEMPS2MXtoPSIMX(CheMPS2::DMRGSCFmatrix*, CheMPS2::DMRGSCFindices*, boost::shared_ptr<psi::Matrix>)': /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0xa0ec): undefined reference toCheMPS2::DMRGSCFindices::getNirreps() const’
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0xa115): undefined reference to CheMPS2::DMRGSCFindices::getNORB(int) const' /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0xa130): undefined reference toCheMPS2::DMRGSCFindices::getNORB(int) const’
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0xa15f): undefined reference to CheMPS2::DMRGSCFmatrix::get(int, int, int) const' /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0xa184): undefined reference toCheMPS2::DMRGSCFindices::getNORB(int) const’
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0xa1a0): undefined reference to CheMPS2::DMRGSCFindices::getNORB(int) const' /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0xa1b4): undefined reference toCheMPS2::DMRGSCFindices::getNirreps() const’
…/…/…/lib/libdmrg.a(dmrgscf.cc.o): In function psi::dmrg::copyUNITARYtoPSIMX(CheMPS2::DMRGSCFunitary*, CheMPS2::DMRGSCFindices*, boost::shared_ptr<psi::Matrix>)': /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0xa1fc): undefined reference toCheMPS2::DMRGSCFindices::getNirreps() const’
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0xa224): undefined reference to CheMPS2::DMRGSCFindices::getNORB(int) const' /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0xa244): undefined reference toCheMPS2::DMRGSCFindices::getNORB(int) const’
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0xa262): undefined reference to CheMPS2::DMRGSCFindices::getNORB(int) const' /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0xa272): undefined reference toCheMPS2::DMRGSCFunitary::getBlock(int)’
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0xa2a9): undefined reference to CheMPS2::DMRGSCFindices::getNORB(int) const' /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0xa2c1): undefined reference toCheMPS2::DMRGSCFindices::getNORB(int) const’
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0xa2d8): undefined reference to CheMPS2::DMRGSCFindices::getNirreps() const' ../../../lib/libdmrg.a(dmrgscf.cc.o): In functionpsi::dmrg::fillRotatedTEI_exchange(boost::shared_ptrpsi::IntegralTransform, boost::shared_ptrpsi::MOSpace, boost::shared_ptrpsi::MOSpace, CheMPS2::DMRGSCFintegrals*, CheMPS2::DMRGSCFindices*, boost::shared_ptrpsi::PSIO)’:
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0xa4d1): undefined reference to CheMPS2::DMRGSCFindices::getNirreps() const' /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0xa58f): undefined reference toCheMPS2::DMRGSCFindices::getNOCC(int) const’
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0xa5a1): undefined reference to CheMPS2::DMRGSCFindices::getNDMRG(int) const' /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0xa649): undefined reference toCheMPS2::DMRGSCFindices::getNOCC(int) const’
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0xa65b): undefined reference to CheMPS2::DMRGSCFindices::getNDMRG(int) const' /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0xa6e5): undefined reference toCheMPS2::DMRGSCFintegrals::set_exchange(int, int, int, int, int, int, int, int, double)’
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0xa775): undefined reference to CheMPS2::DMRGSCFindices::getNirreps() const' ../../../lib/libdmrg.a(dmrgscf.cc.o): In functionpsi::dmrg::fillRotatedTEI_coulomb(boost::shared_ptrpsi::IntegralTransform, boost::shared_ptrpsi::MOSpace, CheMPS2::DMRGSCFmatrix*, CheMPS2::DMRGSCFintegrals*, CheMPS2::DMRGSCFindices*, boost::shared_ptrpsi::PSIO, boost::shared_ptrpsi::Wavefunction)’:
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0xb3dd): undefined reference to CheMPS2::DMRGSCFintegrals::set_coulomb(int, int, int, int, int, int, int, int, double)' ../../../lib/libdmrg.a(dmrgscf.cc.o): In functionpsi::dmrg::buildQmatACT(CheMPS2::DMRGSCFmatrix*, CheMPS2::DMRGSCFindices*, double*, boost::shared_ptrpsi::Matrix, boost::shared_ptrpsi::Matrix, boost::shared_ptrpsi::Matrix, boost::shared_ptrpsi::JK, boost::shared_ptrpsi::Wavefunction)’:
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0xb94e): undefined reference to CheMPS2::DMRGSCFindices::getNirreps() const' /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0xb958): undefined reference toCheMPS2::DMRGSCFindices::getDMRGcumulative(int) const’
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0xb96e): undefined reference to CheMPS2::DMRGSCFindices::getNirreps() const' /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0xb997): undefined reference toCheMPS2::DMRGSCFindices::getNOCC(int) const’
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0xb9a4): undefined reference to CheMPS2::DMRGSCFindices::getDMRGcumulative(int) const' /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0xb9b5): undefined reference toCheMPS2::DMRGSCFindices::getNDMRG(int) const’
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0xb9f4): undefined reference to CheMPS2::DMRGSCFindices::getNDMRG(int) const' /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0xba76): undefined reference toCheMPS2::DMRGSCFindices::getNDMRG(int) const’
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0xba94): undefined reference to CheMPS2::DMRGSCFindices::getNDMRG(int) const' /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0xbab0): undefined reference toCheMPS2::DMRGSCFindices::getNirreps() const’
…/…/…/lib/libdmrg.a(dmrgscf.cc.o): In function psi::dmrg::chemps2_groupnumber(std::string)': /home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0xbe14): undefined reference toCheMPS2::Irreps::getGroupName(int)’
/home/suhwan/psi4public-master/src/bin/dmrg/dmrgscf.cc:(.text+0xbf4d): undefined reference to `CheMPS2::Irreps::getGroupName(int)’
make[2]: *** [bin/psi4] Error 1
make[1]: *** [src/bin/psi4/CMakeFiles/psi4.dir/all] Error 2
make: *** [all] Error 2

Could you help me how to handle this problem?

I’m using icc/icpc compilers

Thanks for your help

loriab · February 15, 2016, 3:31pm

I question whether CheMPS2 (not shipped w/Psi4 but downloaded automatically from github) configured and built correctly. It requires additionally gsl and hdf5 dependencies. What’s your output from setup? If you don’t care about dmrg capabilities, try setup --chemps2 off

jturney · February 17, 2016, 4:41pm

We’ve figure out what the issue is and are working on a solution. If you do not need CheMPS2 I’d do as loriab recommends and pass --chemps2=off to setup.

stefabat · February 26, 2016, 2:55pm

Hello,

I am posting here because the title is relevant, even though my problem is unrelated to the above posts.

I am trying to compile psi4 and interfacing it with chemps2 to be able to run DMRG-SCF and DMRG-CASPT2 calculations. However, I until now I was not successful.
I might say that the information in the psi4 wiki and in the chemps2 manual are not so clear, and it seems to me that there is more than one possible way to make them work together.

A summary of what I tried so far:

First attempt:
I tried to do everything directly from psi4 (by cloning the git repository, and checking out the tag 0.5). I enabled chemps2 and the plugins; I downloaded all the required libraries (for chemps2) and passed the paths to the setup script. Everything went smooth, during the psi4 compilation it pulled chemps2 and compiled it. At the end I had both psi4 and chemps2 compiled. Psi4 was working, but I did not test chemps2 (alone).
Then I tried to follow the instructions in the chemps2 manual, but it was not completely clear to me how and where to install the dmrg plugin. I tried to follow it but it gave me an annoying linking error, complaining about static and shared libraries. So I gave up this way.
Second attempt:
I tried to compile psi4 and chemps2 separately, by checking out the git repo. I compiled chemps2 and is now working. I compiled psi4, with the chemps2 option enabled and the path to the built chemps2. However, for this case, psi4 did not compile. So I gave up this possibility.
Third and last attempt:
Still with the working chemps2 installed. I tried to compile psi4, but disabling the chemps2 option and keeping enabled only the plugins option. It compiled. I then tried to follow (again) the instructions on the chemps2 manual, but again I was unsuccessful and therefore I gave up.

So the situation is the following:
I can compile the two programs separately, but I am not able to couple them. Please, can someone of you, who is able to run dmrg calculations from psi4, tell me how compiled the program(s)?

Thank you very much

loriab · February 26, 2016, 6:00pm

Sorry about all your trouble. Yes, there are two ways, either chemps2 at the 1.5 or 1.6 tags from directly w/i psi4 or, if you want to use the current HEAD of the chemps2 project, you’ll have to do the plugin instructions. So first question is which of 1.5, 1.6, or HEAD do you need?

If you’re on Linux and just want to see something working (1.5) for starters, you can try the binary (http://psicode.org/psi4manual/master/conda.html#quick-installation). It comes with chemps2 baked in.

stefabat · February 29, 2016, 9:15am

Thank you for the quick reply.

I would like to run DMRF-SCF and DMRG-PT2 calculations. By looking into the repo, it seems to me that I need HEAD if I want to have DMRG-PT2… Am I right?

I did not know I the precompiled binaries (Yes, I’m running on Linux) come with chemps2 built-in, that’s good to know and I’ll give it immediately a try. Nonetheless, I would like to be able to have the last version compiled and working.
It seems to me, that I did right in my last attempt. I compiled psi4 without the chemps2 flag enabled, but only with the plugins one. Then I compiled the HEAD of chemps2 and I tried to create and compiled the plugin. However, it did not work.
I have a hard time to understand where should I create the plugin (in the psi4 build directory? In the chemps2 one? In the psi4 prefix directory after it is installed? …), which files from the chemps2 repo I should copy over (for instance, in the chemps2 manual it says just dmrg.cc file, but there’s more source code in there…) and in which folder I have to compile (should I “make” just inside the plugin folder first and then a second “make” in the root directory? And still I have the problem that I do not know if this is in the psi4 or in the chemps2 build directory…)

Sorry to bother you so much, but I think that the manual is not completely clear on these points.

Thanks!

stefabat · February 29, 2016, 10:11am

I just installed the prebuilt binaries, but I do not see any reference to dmrg (or chemps2) inside the psi4 folder, or in the miniconda folder.
Moreover, even if I try a simple calculation rhf + mp2, I get the following output:

Could not find platform independent libraries <prefix> Could not find platform dependent libraries <exec_prefix> Consider setting $PYTHONHOME to <prefix>[:<exec_prefix>] ImportError: No module named site

while if I try to run it with the psi4 version compiled by myself it works.

I am answering here because I am limited to 3 replies…

That’s the point, there is no reference to chemps2 in the entire miniconda folder (using find and checking manually the lib folder).

Anyway, I think I am almost there using the compiled version. I followed your instructions, and I am able to compile the dmrg plugin using Sebastian’s dmrg.cc.
To the makefile I added
-lchemps2 -L/path/to/lib
on the compilation line
and in the INCLUDES flag, basically all my chemps2 installation folder and subfolders (i.e. chemps2/, chemps2/include, chemps2/lib64).

If I run the example job of Sebastian, from the plugin folder (as specified by him), I get the following error:
Fatal Error: load_plugin: Cannot open library: libchemps2.so.2: cannot open shared object file: No such file or directory Error occurred in file: /home/stefabat/opt/psi4/src/lib/libplugin/load_plugin.cc on line: 50

So psi4 does not find the library. I guess this makes sense, because psi4 is not aware about the existence of chemps2.

Where should I give this information to psi4?

Again, I’ll post here the answer

That did it! Thank you very much!
Just a few suggestions for additions to the manual:

I would add a page explaining the two ways to install dmrg and a short explanations about the different versions/tags
By following the “Sebastian’s way” to install dmrg, psi4 has to be built specifying explicitly not to compile chemps2, but turning on the plugins option.
The information regarding the LD_LIBRARY_PATH should also be specified in my opinion.

Thank you very much again.

Keep up the great work!

loriab · February 29, 2016, 3:55pm

In the anaconda version, you’d see a reference to chemps2 in lib/libchemps2.so, though it’s not actually using that since it’s linking the archive version into the executable.

Yes, the No module named site error is known non-simple (i.e., development-like) setups. Your PYTHONHOME envvar is probably empty right now. Try setting it to your proper variant on export PYTHONHOME=/Users/johndoe/miniconda. Or check that your PYTHONPATH envvar (no sys.path at runtime) isn’t leading to another Python installation. Or install the psi4 binary into a conda environment (akin to python virtualenv) that will isolate it somewhat (second item here http://psicode.org/psi4manual/master/conda.html#useful-commands). Basically, to be redistributable, the psi4 binary has to have a consistent version of Python across all systems, and we get that from conda. But other installed or system Python-s can interfere, so PATH, PYTHONHOME, PYTHONPATH must sometimes be adjusted.

Yes, you’ll need chemps2 HEAD for DMRG-PT2. So the proper directions are at http://sebwouters.github.io/CheMPS2/interfaces.html#psi4-dmrg-plugin . It seems to me that you did right the last time, building psi4 --chemps2 off. Once you have that psi4 built and working, then anywhere on your filesystem you can run psi4 --new-plugin dmrg; it needn’t be in any source tree. That will create a new directory. Enter it and type make. You’ll see it build a dmrg.so lib (this has nothing to do with dmrg at this point. it only has that name because you named the directory dmrg). There’s also a sample input file created. Go ahead and run that input to psi4. It’ll do practically nothing (since this is a skeleton plugin) but will make sure that all’s in working order before adding in the chemps2 complication. Now do the switching out of dmrg.cc and Makefile changes that Sebastian describes. (Make sure gsl and hdf5 are available; you can install them from conda if not.) Running make should again build dmrg.so, now with good working dmrg code within. And running one of Sebastian’s sample inputs should work. You’ll have to let us know exactly which of these steps fails and what the failure looks like for further diagnostics. Oh, and psi4’s plugin folder has nothing to do with this process. The dmrg folder created by the --new-plugin instruction is the only one you should need to run make in.

loriab · March 1, 2016, 12:26am

I’ve reproduced your Fatal Error: load_plugin: Cannot open library: libchemps2.so.2: cannot open shared object file: No such file or directory error.

You can fix it by adding the same LDFLAGS variable you had to set in the dmrg plugin Makefile to your LD_LIBRARY_PATH envvar.

export LD_LIBRARY_PATH=/theoryfs2/ds/cdsgroup/psi4-install/CheMPS2/lib64/:$LD_LIBRARY_PATH

aslam18 · December 27, 2018, 10:45am

Hello, @loriab and @stefabat, I have followed your discussions on issues regarding psi4 and chemps2 installation.
I am still confused how to configure both at the same time. I have compiled separately chemps2 (from this link http://sebwouters.github.io/CheMPS2/sourcecode.html ) and psi4 (from here http://psicode.org/psi4manual/master/conda.html#quick-installation). Now I want to create FCIDUMP file using psi4. So how to get it works.
Thank you very much !!!