diff --git a/DQMC/DQMCWalker.cpp b/DQMC/DQMCWalker.cpp index 93bf1893..673aca43 100644 --- a/DQMC/DQMCWalker.cpp +++ b/DQMC/DQMCWalker.cpp @@ -11,10 +11,11 @@ using namespace Eigen; using matPair = std::array; // constructor -DQMCWalker::DQMCWalker(bool prhfQ, bool pphaselessQ) +DQMCWalker::DQMCWalker(bool prhfQ, bool pphaselessQ, bool psocQ) { rhfQ = prhfQ; phaselessQ = pphaselessQ; + socQ = psocQ; orthoFac = complex (1., 0.); normal = normal_distribution(0., 1.); }; @@ -96,35 +97,91 @@ void DQMCWalker::prepProp(std::array& ref, Hamiltonian& ham }; +// for soc +// only works for phaseless +// ene0 not used +void DQMCWalker::prepProp(Eigen::MatrixXcd& ref, Hamiltonian& ham, double pdt, double ene0) +{ + dt = pdt; + int norbs = ham.norbs; + int nfields = ham.chol.size(); + + // calculate rdm + if (commrank == 0) cout << "Using GHF RDM for background subtraction\n\n"; + MatrixXcd green = ref * ref.adjoint(); + MatrixXcd greenTrace = green.block(0, 0, norbs, norbs) + green.block(norbs, norbs, norbs, norbs); + + // calculate mean field shifts + MatrixXcd oneBodyOperator = ham.h1socMod; + complex constant(0., 0.); + constant += ene0 - ham.ecore; + for (int i = 0; i < nfields; i++) { + MatrixXcd op = complex(0., 1.) * ham.chol[i]; + complex mfShift = 1. * greenTrace.cwiseProduct(op).sum(); + constant -= pow(mfShift, 2) / 2.; + oneBodyOperator.block(0, 0, norbs, norbs) -= mfShift * op; + oneBodyOperator.block(norbs, norbs, norbs, norbs) -= mfShift * op; + mfShifts.push_back(mfShift); + } + + propConstant[0] = constant - ene0; + propConstant[1] = constant - ene0; + expOneBodyOperator = (-dt * oneBodyOperator / 2.).exp(); +}; + + void DQMCWalker::setDet(std::array pdet) { det = pdet; orthoFac = complex (1., 0.); }; + + +void DQMCWalker::setDet(Eigen::MatrixXcd pdet) +{ + detSOC = pdet; + orthoFac = complex (1., 0.); +}; void DQMCWalker::setDet(std::vector>& serial, std::complex ptrialOverlap) { trialOverlap = ptrialOverlap; - int norbs = det[0].rows(), nalpha = det[0].cols(), nbeta = det[1].cols(); - for (int i = 0; i < norbs; i++) - for (int j = 0; j < nalpha; j++) - det[0](i, j) = serial[i * nalpha + j]; - for (int i = 0; i < norbs; i++) - for (int j = 0; j < nbeta; j++) - det[1](i, j) = serial[nalpha * norbs + i * nbeta + j]; + if (socQ) { + int norbs = detSOC.rows(), nelec = detSOC.cols(); + for (int i = 0; i < norbs; i++) + for (int j = 0; j < nelec; j++) + detSOC(i, j) = serial[i * nelec + j]; + } + else { + int norbs = det[0].rows(), nalpha = det[0].cols(), nbeta = det[1].cols(); + for (int i = 0; i < norbs; i++) + for (int j = 0; j < nalpha; j++) + det[0](i, j) = serial[i * nalpha + j]; + for (int i = 0; i < norbs; i++) + for (int j = 0; j < nbeta; j++) + det[1](i, j) = serial[nalpha * norbs + i * nbeta + j]; + } }; std::complex DQMCWalker::getDet(std::vector>& serial) { - int norbs = det[0].rows(), nalpha = det[0].cols(), nbeta = det[1].cols(); - for (int i = 0; i < norbs; i++) - for (int j = 0; j < nalpha; j++) - serial[i * nalpha + j] = det[0](i, j); - for (int i = 0; i < norbs; i++) - for (int j = 0; j < nbeta; j++) - serial[nalpha * norbs + i * nbeta + j] = det[1](i, j); + if (socQ) { + int norbs = detSOC.rows(), nelec = detSOC.cols(); + for (int i = 0; i < norbs; i++) + for (int j = 0; j < nelec; j++) + serial[i * nelec + j] = detSOC(i, j); + } + else { + int norbs = det[0].rows(), nalpha = det[0].cols(), nbeta = det[1].cols(); + for (int i = 0; i < norbs; i++) + for (int j = 0; j < nalpha; j++) + serial[i * nalpha + j] = det[0](i, j); + for (int i = 0; i < norbs; i++) + for (int j = 0; j < nbeta; j++) + serial[nalpha * norbs + i * nbeta + j] = det[1](i, j); + } return trialOverlap; }; @@ -134,24 +191,32 @@ std::complex DQMCWalker::getDet(std::vector>& seria void DQMCWalker::orthogonalize() { complex tempOrthoFac(1., 0.); - HouseholderQR qr1(det[0]); - det[0] = qr1.householderQ() * MatrixXd::Identity(det[0].rows(), det[0].cols()); - for (int i = 0; i < qr1.matrixQR().diagonal().size(); i++) tempOrthoFac *= qr1.matrixQR().diagonal()(i); - if (rhfQ) { - orthoFac *= (tempOrthoFac * tempOrthoFac); - if (phaselessQ) { - trialOverlap /= (tempOrthoFac * tempOrthoFac); - orthoFac = 1.; - } + if (socQ) { + HouseholderQR qr1(detSOC); + detSOC = qr1.householderQ() * MatrixXd::Identity(detSOC.rows(), detSOC.cols()); + for (int i = 0; i < qr1.matrixQR().diagonal().size(); i++) tempOrthoFac *= qr1.matrixQR().diagonal()(i); + trialOverlap /= tempOrthoFac; } else { - HouseholderQR qr2(det[1]); - det[1] = qr2.householderQ() * MatrixXd::Identity(det[1].rows(), det[1].cols()); - for (int i = 0; i < qr2.matrixQR().diagonal().size(); i++) tempOrthoFac *= qr2.matrixQR().diagonal()(i); - orthoFac *= tempOrthoFac; - if (phaselessQ) { - trialOverlap /= tempOrthoFac; - orthoFac = 1.; + HouseholderQR qr1(det[0]); + det[0] = qr1.householderQ() * MatrixXd::Identity(det[0].rows(), det[0].cols()); + for (int i = 0; i < qr1.matrixQR().diagonal().size(); i++) tempOrthoFac *= qr1.matrixQR().diagonal()(i); + if (rhfQ) { + orthoFac *= (tempOrthoFac * tempOrthoFac); + if (phaselessQ) { + trialOverlap /= (tempOrthoFac * tempOrthoFac); + orthoFac = 1.; + } + } + else { + HouseholderQR qr2(det[1]); + det[1] = qr2.householderQ() * MatrixXd::Identity(det[1].rows(), det[1].cols()); + for (int i = 0; i < qr2.matrixQR().diagonal().size(); i++) tempOrthoFac *= qr2.matrixQR().diagonal()(i); + orthoFac *= tempOrthoFac; + if (phaselessQ) { + trialOverlap /= tempOrthoFac; + orthoFac = 1.; + } } } }; @@ -209,7 +274,8 @@ void DQMCWalker::propagate(Hamiltonian& ham) double DQMCWalker::propagatePhaseless(Wavefunction& wave, Hamiltonian& ham, double eshift) { - int norbs = det[0].rows(); + int norbs = ham.norbs; + int nelec = ham.nelec; int nfields = ham.floatChol.size(); VectorXcd fb(nfields); fb.setZero(); @@ -247,25 +313,36 @@ double DQMCWalker::propagatePhaseless(Wavefunction& wave, Hamiltonian& ham, doub propc(j, i) = sqrt(dt) * static_cast>(complex(0., 1.) * propr[i * (i + 1) / 2 + j] - propi[i * (i + 1) / 2 + j]); } } - - det[0] = expOneBodyOperator * det[0]; - MatrixXcd temp = det[0]; - for (int i = 1; i < 6; i++) { - temp = propc * temp / i; - det[0] += temp; + + if (socQ) { + detSOC = expOneBodyOperator * detSOC; + MatrixXcd temp = detSOC; + for (int i = 1; i < 6; i++) { + temp.block(0, 0, norbs, nelec) = propc * temp.block(0, 0, norbs, nelec) / i; + temp.block(norbs, 0, norbs, nelec) = propc * temp.block(norbs, 0, norbs, nelec) / i; + detSOC += temp; + } + detSOC = expOneBodyOperator * detSOC; } - det[0] = expOneBodyOperator * det[0]; - - - if (rhfQ) det[1] = det[0]; else { - det[1] = expOneBodyOperator * det[1]; - temp = det[1]; + det[0] = expOneBodyOperator * det[0]; + MatrixXcd temp = det[0]; for (int i = 1; i < 6; i++) { temp = propc * temp / i; - det[1] += temp; + det[0] += temp; + } + det[0] = expOneBodyOperator * det[0]; + + if (rhfQ) det[1] = det[0]; + else { + det[1] = expOneBodyOperator * det[1]; + temp = det[1]; + for (int i = 1; i < 6; i++) { + temp = propc * temp / i; + det[1] += temp; + } + det[1] = expOneBodyOperator * det[1]; } - det[1] = expOneBodyOperator * det[1]; } // phaseless @@ -296,7 +373,9 @@ double DQMCWalker::propagatePhaseless(Wavefunction& wave, Hamiltonian& ham, doub // only used in phaseless std::complex DQMCWalker::overlap(Wavefunction& wave) { - std::complex overlap = rhfQ ? wave.overlap(det[0]) : wave.overlap(det); + std::complex overlap; + if (socQ) overlap = wave.overlap(detSOC); + else overlap = rhfQ ? wave.overlap(det[0]) : wave.overlap(det); trialOverlap = overlap; return overlap; }; @@ -304,7 +383,8 @@ std::complex DQMCWalker::overlap(Wavefunction& wave) void DQMCWalker::forceBias(Wavefunction& wave, Hamiltonian& ham, Eigen::VectorXcd& fb) { - if (rhfQ) wave.forceBias(det[0], ham, fb); + if (socQ) wave.forceBias(detSOC, ham, fb); + else if (rhfQ) wave.forceBias(det[0], ham, fb); else wave.forceBias(det, ham, fb); }; @@ -317,7 +397,10 @@ void DQMCWalker::oneRDM(Wavefunction& wave, Eigen::MatrixXcd& rdmSample) std::array, 2> DQMCWalker::hamAndOverlap(Wavefunction& wave, Hamiltonian& ham) { - std::array, 2> hamOverlap = rhfQ ? wave.hamAndOverlap(det[0], ham) : wave.hamAndOverlap(det, ham); + + std::array, 2> hamOverlap; + if (socQ) hamOverlap = wave.hamAndOverlap(detSOC, ham); + else hamOverlap = rhfQ ? wave.hamAndOverlap(det[0], ham) : wave.hamAndOverlap(det, ham); hamOverlap[0] *= orthoFac; hamOverlap[1] *= orthoFac; return hamOverlap; diff --git a/DQMC/DQMCWalker.h b/DQMC/DQMCWalker.h index 1cc211db..696341e9 100644 --- a/DQMC/DQMCWalker.h +++ b/DQMC/DQMCWalker.h @@ -7,22 +7,25 @@ class DQMCWalker { public: std::array det; + Eigen::MatrixXcd detSOC; std::complex orthoFac, trialOverlap; std::vector> mfShifts; std::array, 2> propConstant; Eigen::MatrixXcd expOneBodyOperator; //std::vector floatChol; //std::vector> floatChol; - bool rhfQ, phaselessQ; + bool rhfQ, socQ, phaselessQ; double dt, ene0; std::normal_distribution normal; // constructor - DQMCWalker(bool prhfQ = true, bool pphaselessQ = false); + DQMCWalker(bool prhfQ = true, bool pphaselessQ = false, bool psocQ = false); void prepProp(std::array& ref, Hamiltonian& ham, double pdt, double pene0); + void prepProp(Eigen::MatrixXcd& ref, Hamiltonian& ham, double pdt, double pene0); void setDet(std::array pdet); + void setDet(Eigen::MatrixXcd pdet); void setDet(std::vector>& serial, std::complex ptrialOverlap); std::complex getDet(std::vector>& serial); diff --git a/DQMC/GHF.cpp b/DQMC/GHF.cpp new file mode 100644 index 00000000..b2573532 --- /dev/null +++ b/DQMC/GHF.cpp @@ -0,0 +1,91 @@ +#include "input.h" +#include "GHF.h" + +using namespace std; +using namespace Eigen; + +using matPair = std::array; + + +GHF::GHF(Hamiltonian& ham, bool pleftQ, std::string fname) +{ + int norbs = ham.norbs; + int nelec = ham.nelec; + MatrixXcd hf = MatrixXcd::Zero(2*norbs, 2*norbs); + readMat(hf, fname); + det = hf.block(0, 0, 2*norbs, nelec); + detAd = det.adjoint(); + leftQ = pleftQ; + if (leftQ) ham.rotateCholesky(detAd, rotChol); +}; + + +void GHF::getSample(Eigen::MatrixXcd& sampleDet) +{ + sampleDet = det; +}; + + +std::complex GHF::overlap(std::array& psi) +{ + return std::complex(); +}; + + +std::complex GHF::overlap(Eigen::MatrixXcd& psi) +{ + complex overlap = (detAd * psi).determinant(); + return overlap; +}; + + +void GHF::forceBias(Eigen::MatrixXcd& psi, Hamiltonian& ham, Eigen::VectorXcd& fb) +{ + int norbs = ham.norbs, nelec = ham.nelec; + MatrixXcd thetaT; + thetaT = (psi * (detAd * psi).inverse()).transpose(); + fb = VectorXcd::Zero(rotChol.size()); + for (int i = 0; i < rotChol.size(); i++) { + fb(i) = thetaT.block(0, 0, nelec, norbs).cwiseProduct(rotChol[i][0]).sum() + thetaT.block(0, norbs, nelec, norbs).cwiseProduct(rotChol[i][1]).sum(); + } +}; + + +std::array, 2> GHF::hamAndOverlap(std::array& psi, Hamiltonian& ham) +{ + return std::array, 2>(); +}; + + +std::array, 2> GHF::hamAndOverlap(Eigen::MatrixXcd& psi, Hamiltonian& ham) +{ + MatrixXcd overlapMat = detAd * psi; + complex overlap = overlapMat.determinant(); + complex ene = ham.ecore; + + // calculate theta and green + MatrixXcd theta = psi * overlapMat.inverse(); + MatrixXcd green = (theta * detAd).transpose(); + + // one body part + ene += green.cwiseProduct(ham.h1soc).sum(); + + // two body part + int norbs = ham.norbs, nelec = ham.nelec; + MatrixXcd fup = MatrixXcd::Zero(nelec, nelec); + MatrixXcd fdn = MatrixXcd::Zero(nelec, nelec); + for (int i = 0; i < ham.nchol; i++) { + fup.noalias() = rotChol[i][0] * theta.block(0, 0, norbs, nelec); + fdn.noalias() = rotChol[i][1] * theta.block(norbs, 0, norbs, nelec); + complex cup = fup.trace(); + complex cdn = fdn.trace(); + ene += ( cup * cup + cdn * cdn + 2. * cup * cdn + - fup.cwiseProduct(fup.transpose()).sum() - fdn.cwiseProduct(fdn.transpose()).sum() + - fup.cwiseProduct(fdn.transpose()).sum() - fdn.cwiseProduct(fup.transpose()).sum()) / 2.; + } + + std::array, 2> hamOverlap; + hamOverlap[0] = ene * overlap; + hamOverlap[1] = overlap; + return hamOverlap; +}; diff --git a/DQMC/GHF.h b/DQMC/GHF.h new file mode 100644 index 00000000..d9b6d9a4 --- /dev/null +++ b/DQMC/GHF.h @@ -0,0 +1,24 @@ +#ifndef GHF_HEADER_H +#define GHF_HEADER_H +#include +#include "Hamiltonian.h" +#include "Wavefunction.h" + +// ghf wave function +// to be used with soc only +class GHF : public Wavefunction { + public: + Eigen::MatrixXcd det, detAd; + std::vector> rotChol; + bool leftQ; + + GHF(Hamiltonian& ham, bool pleftQ, std::string fname = "ghf.txt"); + virtual void getSample(Eigen::MatrixXcd& sampleDet); + virtual std::complex overlap(std::array& psi); + virtual std::complex overlap(Eigen::MatrixXcd& psi); + //virtual void forceBias(std::array& psi, Hamiltonian& ham, Eigen::VectorXcd& fb); + virtual void forceBias(Eigen::MatrixXcd& psi, Hamiltonian& ham, Eigen::VectorXcd& fb); + virtual std::array, 2> hamAndOverlap(std::array& psi, Hamiltonian& ham); + virtual std::array, 2> hamAndOverlap(Eigen::MatrixXcd& psi, Hamiltonian& ham); +}; +#endif diff --git a/DQMC/Hamiltonian.cpp b/DQMC/Hamiltonian.cpp index 63d8106e..723c7268 100644 --- a/DQMC/Hamiltonian.cpp +++ b/DQMC/Hamiltonian.cpp @@ -5,9 +5,17 @@ using namespace std; using namespace Eigen; // constructor -Hamiltonian::Hamiltonian(string fname) +Hamiltonian::Hamiltonian(string fname, bool socQ) { - readIntegralsCholeskyAndInitializeDeterminantStaticVariables(fname, norbs, nalpha, nbeta, ecore, h1, h1Mod, chol); + if (socQ) { + readIntegralsCholeskyAndInitializeDeterminantStaticVariablesSOC(fname, norbs, nelec, ecore, h1soc, h1socMod, chol); + nalpha = 0; + nbeta = 0; + } + else { + readIntegralsCholeskyAndInitializeDeterminantStaticVariables(fname, norbs, nalpha, nbeta, ecore, h1, h1Mod, chol); + nelec = nalpha + nbeta; + } nchol = chol.size(); floattenCholesky(); }; @@ -30,6 +38,17 @@ void Hamiltonian::rotateCholesky(Eigen::MatrixXd& phiT, std::vector>& rotChol) +{ + for (int i = 0; i < chol.size(); i++) { + std::array rot; + rot[0] = phiAd.block(0, 0, nelec, norbs) * chol[i]; + rot[1] = phiAd.block(0, norbs, nelec, norbs) * chol[i]; + rotChol.push_back(rot); + } +}; + // flatten and convert to float //void Hamiltonian::floattenCholesky(std::vector& floatChol) //void Hamiltonian::floattenCholesky(std::vector>& floatChol) diff --git a/DQMC/Hamiltonian.h b/DQMC/Hamiltonian.h index b29bf459..ad60fc8f 100644 --- a/DQMC/Hamiltonian.h +++ b/DQMC/Hamiltonian.h @@ -8,18 +8,20 @@ class Hamiltonian { public: Eigen::MatrixXd h1, h1Mod; + Eigen::MatrixXcd h1soc, h1socMod; std::vector chol; std::vector> floatChol; double ecore; - int norbs, nalpha, nbeta, nchol; + int norbs, nalpha, nbeta, nelec, nchol; // constructor - Hamiltonian(std::string fname); + Hamiltonian(std::string fname, bool socQ = false); void setNchol(int pnchol); // rotate cholesky - void rotateCholesky(Eigen::MatrixXd& phi, std::vector& rotChol, bool deleteOriginalChol=false); + void rotateCholesky(Eigen::MatrixXd& phiT, std::vector& rotChol, bool deleteOriginalChol=false); + void rotateCholesky(Eigen::MatrixXcd& phiAd, std::vector>& rotChol); // flatten and convert to float //void floattenCholesky(std::vector& floatChol); diff --git a/DQMC/MixedEstimator.cpp b/DQMC/MixedEstimator.cpp index fbb4debd..396de408 100644 --- a/DQMC/MixedEstimator.cpp +++ b/DQMC/MixedEstimator.cpp @@ -210,6 +210,7 @@ void calcMixedEstimatorLongProp(Wavefunction& waveLeft, Wavefunction& waveRight, int norbs = ham.norbs; int nalpha = ham.nalpha; int nbeta = ham.nbeta; + int nelec = ham.nelec; size_t nsweeps = schd.stochasticIter; // number of energy evaluations size_t nsteps = schd.nsteps; // number of steps per energy evaluation size_t nburn = schd.burnIter; // number of equilibration steps @@ -218,27 +219,36 @@ void calcMixedEstimatorLongProp(Wavefunction& waveLeft, Wavefunction& waveRight, double dt = schd.dt; matPair ref; - if (walker.rhfQ) { - MatrixXd hf = MatrixXd::Zero(norbs, norbs); - readMat(hf, "rhf.txt"); - ref[0] = hf.block(0, 0, norbs, nalpha); - ref[1] = hf.block(0, 0, norbs, nbeta); + MatrixXcd refSOC; + std::array, 2> hamOverlap; + if (schd.soc) { + MatrixXcd hf = MatrixXcd::Zero(2*norbs, 2*norbs); + readMat(hf, "ghf.txt"); + refSOC = hf.block(0, 0, 2*norbs, nelec); + hamOverlap = waveLeft.hamAndOverlap(refSOC, ham); } - else { - MatrixXd hf = MatrixXd::Zero(norbs, 2*norbs); - readMat(hf, "uhf.txt"); - ref[0] = hf.block(0, 0, norbs, nalpha); - ref[1] = hf.block(0, norbs, norbs, nbeta); + else { + if (walker.rhfQ) { + MatrixXd hf = MatrixXd::Zero(norbs, norbs); + readMat(hf, "rhf.txt"); + ref[0] = hf.block(0, 0, norbs, nalpha); + ref[1] = hf.block(0, 0, norbs, nbeta); + } + else { + MatrixXd hf = MatrixXd::Zero(norbs, 2*norbs); + readMat(hf, "uhf.txt"); + ref[0] = hf.block(0, 0, norbs, nalpha); + ref[1] = hf.block(0, norbs, norbs, nbeta); + } + + hamOverlap = waveLeft.hamAndOverlap(ref, ham); } - - auto hamOverlap = waveLeft.hamAndOverlap(ref, ham); complex refEnergy = hamOverlap[0] / hamOverlap[1]; complex ene0; if (schd.ene0Guess == 1.e10) ene0 = refEnergy; else ene0 = schd.ene0Guess; if (commrank == 0) { - cout << "Initial state energy: " << setprecision(8) << refEnergy << endl; - //cout << "Ground state energy guess: " << ene0 << endl << endl; + cout << "Initial state energy: " << setprecision(8) << refEnergy.real() << endl; } int nchol = ham.chol.size(); @@ -247,7 +257,9 @@ void calcMixedEstimatorLongProp(Wavefunction& waveLeft, Wavefunction& waveRight, vector ncholVec = { int(0.3 * nchol), int(0.4 * nchol), int(0.5 * nchol), int(0.6 * nchol), int(0.7 * nchol) }; for (int i = 0; i < ncholVec.size(); i++) { ham.setNchol(ncholVec[i]); - auto thamOverlap = waveLeft.hamAndOverlap(ref, ham); + std::array, 2> thamOverlap; + if (schd.soc) thamOverlap = waveLeft.hamAndOverlap(refSOC, ham); + else thamOverlap = waveLeft.hamAndOverlap(ref, ham); complex trefEnergy = thamOverlap[0] / thamOverlap[1]; if (abs(refEnergy - trefEnergy) < schd.choleskyThreshold) { nchol = ncholVec[i]; @@ -266,13 +278,21 @@ void calcMixedEstimatorLongProp(Wavefunction& waveLeft, Wavefunction& waveRight, ArrayXd localEnergy = ArrayXd::Zero(nwalk); ArrayXd totalWeights = ArrayXd::Zero(nsweeps); ArrayXd totalEnergies = ArrayXd::Zero(nsweeps); - walker.prepProp(ref, ham, dt, ene0.real()); + if (schd.soc) walker.prepProp(refSOC, ham, dt, ene0.real()); + else walker.prepProp(ref, ham, dt, ene0.real()); auto calcInitTime = getTime(); for (int w = 0; w < nwalk; w++) { DQMCWalker walkerCopy = walker; - matPair rn; - waveRight.getSample(rn); - walkerCopy.setDet(rn); + if (schd.soc) { + MatrixXcd rn; + waveRight.getSample(rn); + walkerCopy.setDet(rn); + } + else { + matPair rn; + waveRight.getSample(rn); + walkerCopy.setDet(rn); + } walkers.push_back(walkerCopy); weights(w) = 1.; walkers[w].overlap(waveLeft); // this initializes the trialOverlap in the walker, used in propagation @@ -419,7 +439,9 @@ void calcMixedEstimatorLongProp(Wavefunction& waveLeft, Wavefunction& waveRight, // reconfigure for efficiency if (step % nsteps == 0) { // serialize walkers - int matSize = ham.norbs * (ham.nalpha + ham.nbeta); + int matSize; + if (schd.soc) matSize = 2*ham.norbs * ham.nelec; + else matSize = ham.norbs * (ham.nalpha + ham.nbeta); vector> serial(nwalk * matSize, complex(0., 0.)), serialw(matSize, complex(0., 0.)), overlaps(nwalk, complex(0., 0.)); for (int w = 0; w < walkers.size(); w++) { overlaps[w] = walkers[w].getDet(serialw); diff --git a/DQMC/Wavefunction.h b/DQMC/Wavefunction.h index 3394d5be..37808cdd 100644 --- a/DQMC/Wavefunction.h +++ b/DQMC/Wavefunction.h @@ -6,11 +6,12 @@ // wave function interface class Wavefunction { public: - virtual void getSample(std::array& det) = 0; + virtual void getSample(std::array& det) { }; + virtual void getSample(Eigen::MatrixXcd& det) { }; virtual std::complex overlap(std::array& det) = 0; virtual std::complex overlap(Eigen::MatrixXcd& det) = 0; - virtual void forceBias(std::array& det, Hamiltonian& ham, Eigen::VectorXcd& fb) = 0; - virtual void forceBias(Eigen::MatrixXcd& det, Hamiltonian& ham, Eigen::VectorXcd& fb) = 0; + virtual void forceBias(std::array& det, Hamiltonian& ham, Eigen::VectorXcd& fb) { }; + virtual void forceBias(Eigen::MatrixXcd& det, Hamiltonian& ham, Eigen::VectorXcd& fb) { }; virtual void oneRDM(std::array& det, Eigen::MatrixXcd& rdmSample) { }; virtual std::array, 2> hamAndOverlap(std::array& det, Hamiltonian& ham) = 0; virtual std::array, 2> hamAndOverlap(Eigen::MatrixXcd& det, Hamiltonian& ham) = 0; diff --git a/Makefile b/Makefile index 9fa2dbaf..bf7740ff 100644 --- a/Makefile +++ b/Makefile @@ -177,6 +177,7 @@ OBJ_DQMC = obj/staticVariables.o \ obj/Hamiltonian.o \ obj/RHF.o \ obj/UHF.o \ + obj/GHF.o \ obj/KSGHF.o \ obj/Multislater.o \ obj/CCSD.o \ diff --git a/examples/DQMC/br_soc_afqmc/README b/examples/DQMC/br_soc_afqmc/README new file mode 100644 index 00000000..c8d3ab65 --- /dev/null +++ b/examples/DQMC/br_soc_afqmc/README @@ -0,0 +1,10 @@ +# To generate integrals and other input files: +python br.py > pyscf.out + +# To run afqmc/dqmc +# for excited sate replace ghf.txt with ghf_1.txt +mpirun -np 28 $DQMC_binary afqmc.json > afqmc.out + +# To do autocorrelation and error analysis for afqmc +python $VMC_ROOT/scritps/blocking.py samples.dat 50 > blocking.out + diff --git a/examples/DQMC/br_soc_afqmc/afqmc.json b/examples/DQMC/br_soc_afqmc/afqmc.json new file mode 100644 index 00000000..5e255390 --- /dev/null +++ b/examples/DQMC/br_soc_afqmc/afqmc.json @@ -0,0 +1,27 @@ + +{ + "system": + { + "integrals": "FCIDUMP_chol", + "soc": true + }, + "wavefunction": + { + "right": "ghf", + "left": "ghf", + "determinants": "dets.bin", + "ndets": 10000 + }, + "sampling": + { + "seed": 265080, + "phaseless": true, + "dt": 0.005000, + "nsteps": 50, + "nwalk": 25, + "choleskyThreshold": 0.0e-3, + "orthoSteps": 20, + "stochasticIter": 1000 + } +} + diff --git a/examples/DQMC/br_soc_afqmc/afqmc.out b/examples/DQMC/br_soc_afqmc/afqmc.out new file mode 100644 index 00000000..8d26f0ba --- /dev/null +++ b/examples/DQMC/br_soc_afqmc/afqmc.out @@ -0,0 +1,1065 @@ +User: +anma2640 +Hostname: +bhpc-c7-u31-21.rc.int.colorado.edu +CPU info: +Architecture: x86_64 +CPU op-mode(s): 32-bit, 64-bit +Byte Order: Little Endian +CPU(s): 36 +On-line CPU(s) list: 0-35 +Thread(s) per core: 1 +Core(s) per socket: 18 +Socket(s): 2 +NUMA node(s): 2 +Vendor ID: GenuineIntel +CPU family: 6 +Model: 85 +Model name: Intel(R) Xeon(R) Gold 6254 CPU @ 3.10GHz +Stepping: 7 +CPU MHz: 3100.000 +Computation started at: +Mon Feb 28 01:46:32 MST 2022 +git commit: c5e9369414613714e298db51936a5cb844390316, branch: dqmc, compiled at: Mon Feb 28 01:31:36 MST 2022 + +nproc used: 36 (NB: stochasticIter below is per proc) + +************************************************************** +Input file : +************************************************************** +{ + "system": { + "integrals": "FCIDUMP_chol", + "soc": "true" + }, + "wavefunction": { + "right": "ghf", + "left": "ghf", + "determinants": "dets.bin", + "ndets": "10000" + }, + "sampling": { + "seed": "265080", + "phaseless": "true", + "dt": "0.005000", + "nsteps": "50", + "nwalk": "25", + "choleskyThreshold": "0.0e-3", + "orthoSteps": "20", + "stochasticIter": "1000" + } +} + +Number of orbitals: 32, nelec: 17 +Initial state energy: (-152.93842,-3.0363787e-15) +Number of Cholesky vectors: 195 +Using GHF RDM for background subtraction + + block propTime eshift weight energy cumulative_energy walltime + 0 0.000e+00 -1.52938e+02 9.00000e+02 -1.529384164e+02 - 8.28e-02 + 1 2.500e-01 -1.53188e+02 9.11319e+02 -1.532028643e+02 - 2.04e+00 + 2 5.000e-01 -1.53213e+02 9.11232e+02 -1.532152223e+02 - 3.28e+00 + 3 7.500e-01 -1.53185e+02 9.08839e+02 -1.532091669e+02 - 4.56e+00 + 4 1.000e+00 -1.53190e+02 9.08076e+02 -1.532121091e+02 - 5.84e+00 + 5 1.250e+00 -1.53190e+02 9.07123e+02 -1.532065520e+02 - 7.12e+00 + 6 1.500e+00 -1.53202e+02 9.06902e+02 -1.532219938e+02 - 8.41e+00 + 7 1.750e+00 -1.53220e+02 9.06924e+02 -1.532276640e+02 - 9.69e+00 + 8 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2.492e+02 -1.53143e+02 8.96952e+02 -1.532076190e+02 -1.532107502e+02 1.30e+03 + 998 2.495e+02 -1.53160e+02 8.97735e+02 -1.532067246e+02 -1.532107460e+02 1.30e+03 + 999 2.498e+02 -1.53174e+02 8.98394e+02 -1.532186631e+02 -1.532107542e+02 1.30e+03 + +Propagation time: 1179.2831 s +Energy evaluation time: 85.451387 s + +Number of large deviations: 0 + +Total calculation time: 1300.539 s diff --git a/examples/DQMC/br_soc_afqmc/afqmc_1.out b/examples/DQMC/br_soc_afqmc/afqmc_1.out new file mode 100644 index 00000000..8d60a08a --- /dev/null +++ b/examples/DQMC/br_soc_afqmc/afqmc_1.out @@ -0,0 +1,1065 @@ +User: +anma2640 +Hostname: +bhpc-c7-u31-21.rc.int.colorado.edu +CPU info: +Architecture: x86_64 +CPU op-mode(s): 32-bit, 64-bit +Byte Order: Little Endian +CPU(s): 36 +On-line CPU(s) list: 0-35 +Thread(s) per core: 1 +Core(s) per socket: 18 +Socket(s): 2 +NUMA node(s): 2 +Vendor ID: GenuineIntel +CPU family: 6 +Model: 85 +Model name: Intel(R) Xeon(R) Gold 6254 CPU @ 3.10GHz +Stepping: 7 +CPU MHz: 3100.000 +Computation started at: +Mon Feb 28 02:13:32 MST 2022 +git commit: c5e9369414613714e298db51936a5cb844390316, branch: dqmc, compiled at: Mon Feb 28 01:31:36 MST 2022 + +nproc used: 36 (NB: stochasticIter below is per proc) + +************************************************************** +Input file : +************************************************************** +{ + "system": { + "integrals": "FCIDUMP_chol", + "soc": "true" + }, + "wavefunction": { + "right": "ghf", + "left": "ghf", + "determinants": "dets.bin", + "ndets": "10000" + }, + "sampling": { + "seed": "265080", + "phaseless": "true", + "dt": "0.005000", + "nsteps": "50", + "nwalk": "25", + "choleskyThreshold": "0.0e-3", + "orthoSteps": "20", + "stochasticIter": "1000" + } +} + +Number of orbitals: 32, nelec: 17 +Initial state energy: (-152.92083,-1.7591555e-15) +Number of Cholesky vectors: 195 +Using GHF RDM for background subtraction + + block propTime eshift weight energy cumulative_energy walltime + 0 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2.478e+02 -1.53147e+02 8.97864e+02 -1.531979586e+02 -1.531923945e+02 1.30e+03 + 992 2.480e+02 -1.53147e+02 8.97842e+02 -1.531902202e+02 -1.531923922e+02 1.30e+03 + 993 2.482e+02 -1.53099e+02 8.95733e+02 -1.531963777e+02 -1.531923963e+02 1.30e+03 + 994 2.485e+02 -1.53114e+02 8.96373e+02 -1.532025172e+02 -1.531924069e+02 1.30e+03 + 995 2.488e+02 -1.53176e+02 8.99145e+02 -1.532011018e+02 -1.531924160e+02 1.31e+03 + 996 2.490e+02 -1.53131e+02 8.97099e+02 -1.531784172e+02 -1.531924014e+02 1.31e+03 + 997 2.492e+02 -1.53117e+02 8.96557e+02 -1.531874154e+02 -1.531923962e+02 1.31e+03 + 998 2.495e+02 -1.53145e+02 8.97844e+02 -1.532022901e+02 -1.531924065e+02 1.31e+03 + 999 2.498e+02 -1.53139e+02 8.97503e+02 -1.531902401e+02 -1.531924043e+02 1.31e+03 + +Propagation time: 1178.5322 s +Energy evaluation time: 85.310578 s + +Number of large deviations: 0 + +Total calculation time: 1312.5793 s diff --git a/examples/DQMC/br_soc_afqmc/blocking.out b/examples/DQMC/br_soc_afqmc/blocking.out new file mode 100644 index 00000000..09ecd644 --- /dev/null +++ b/examples/DQMC/br_soc_afqmc/blocking.out @@ -0,0 +1,13 @@ +reading samples from samples.dat, ignoring first 50 +mean: -153.21072247395253 +blocked statistics: +block size # of blocks mean error + 1 950 -1.53210722e+02 2.732354e-04 + 2 475 -1.53210722e+02 2.725721e-04 + 5 190 -1.53210722e+02 2.838435e-04 + 10 95 -1.53210722e+02 2.474677e-04 + 20 47 -1.53210724e+02 2.319924e-04 + 50 19 -1.53210722e+02 2.783906e-04 + 70 13 -1.53210747e+02 2.886454e-04 + 100 9 -1.53210726e+02 3.691794e-04 + 200 4 -1.53210824e+02 5.237806e-04 diff --git a/examples/DQMC/br_soc_afqmc/br.py b/examples/DQMC/br_soc_afqmc/br.py new file mode 100644 index 00000000..58df38a2 --- /dev/null +++ b/examples/DQMC/br_soc_afqmc/br.py @@ -0,0 +1,121 @@ +#!/usr/bin/env python +import os,sys,numpy +from pyscf import gto, scf, lib, tools, ao2mo, mcscf +from pyscf.shciscf import shci, socutils +import h5py +import prepVMC +import numpy as np +import scipy.linalg as la + +# write cholesky integrals +def write_dqmc_soc(hcore, hcore_mod, chol, nelec, nmo, enuc, filename='FCIDUMP_chol'): + assert len(chol.shape) == 2 + with h5py.File(filename, 'w') as fh5: + fh5['header'] = np.array([nelec, nmo, chol.shape[0]]) + fh5['hcore_real'] = hcore.real.flatten() + fh5['hcore_imag'] = hcore.imag.flatten() + fh5['hcore_mod_real'] = hcore_mod.real.flatten() + fh5['hcore_mod_imag'] = hcore_mod.imag.flatten() + fh5['chol'] = chol.flatten() + fh5['energy_core'] = enuc + +mol = gto.M( + atom = 'Br 0 0 0', + basis = 'crenbl', + ecp = 'crenbl', + verbose=4, + symmetry=1, + spin = 1) + +mf = scf.ROHF(mol) +mf.irrep_nelec = {'A1g':(2,2), 'A1u':(1,0), 'E1ux':(1,1), 'E1uy':(1,1), 'E2gx':(1,1), 'E2gy':(1,1), 'E1gx':(1,1), 'E1gy':(1,1)} +mf.level_shift = 0.1 +mf.kernel() +mf.analyze() +rohf_dm = mf.make_rdm1() +mo_coeff = mf.mo_coeff + +energy_core = mol.energy_nuc() +moAct = mo_coeff +h1e = moAct.T.dot(mf.get_hcore()).dot(moAct) +eri = ao2mo.kernel(mol, moAct) +tools.fcidump.from_integrals('FCIDUMP', h1e, eri, mol.nao, mol.nelectron, energy_core) +mc = mcscf.CASSCF(mf, mol.nao, sum(mol.nelec)) +mc.make_rdm1 = lambda *args: rohf_dm +mc.mo_coeff = mo_coeff +socutils.writeSOCIntegrals(mc, pictureChange1e = "bp", pictureChange2e = "bp") + +mol.symmetry = 0 +gmf = scf.GHF(mol) +#mf.with_soc = True +s = .5 * lib.PauliMatrices +ecpso = -1j * lib.einsum('sxy,spq->xpyq', s, mol.intor('ECPso')) +hcore = gmf.get_hcore() +hcore = hcore + ecpso.reshape(hcore.shape) +gmf.get_hcore = lambda *args: hcore +norb = mol.nao +ncore = (sum(mol.nelec) - 5)//2 + +# diagonalize soc ham in p space to get initial guess for ghf +porbs = numpy.zeros((2*norb, 6)) +for i in range(3): + porbs[:norb, 2*i] = mo_coeff[:, ncore + i] + porbs[norb:, 2*i+1] = mo_coeff[:, ncore + i] +soc_ham = porbs.T.dot(ecpso.reshape(hcore.shape)).dot(porbs) +numpy.set_printoptions(4, linewidth=1000, suppress=True, threshold=sys.maxsize) +print(f'\nsoc_ham:\n{soc_ham}\n') +soc_e, soc_c = numpy.linalg.eigh(soc_ham) +print(f'\nenergy: {soc_e}\n') +print(f'\nstates:\n{soc_c}\n') + +soc_orbs = porbs.dot(soc_c) +ghf_coeffs_guess = numpy.zeros((2*norb, sum(mol.nelec))) * 1.j +ghf_coeffs_guess[:norb, :ncore] = mo_coeff[:, :ncore] +ghf_coeffs_guess[norb:, ncore:2*ncore] = mo_coeff[:, :ncore] + +# ground state +for i in range(5): + ghf_coeffs_guess[:, 2*ncore+i] = soc_orbs[:, i] +dm = ghf_coeffs_guess.dot(ghf_coeffs_guess.T.conj()) +gmf.level_shift = 0.2 +gmf.max_cycle = 100 +gmf.kernel(dm0=dm) +gmf.analyze() + +# excited state +gmf_1 = scf.GHF(mol) +gmf_1.get_hcore = lambda *args: hcore +ghf_coeffs_guess = numpy.zeros((2*norb, sum(mol.nelec))) * 1.j +ghf_coeffs_guess[:norb, :ncore] = mo_coeff[:, :ncore] +ghf_coeffs_guess[norb:, ncore:2*ncore] = mo_coeff[:, :ncore] +for i in range(5): + ghf_coeffs_guess[:, 2*ncore+i] = soc_orbs[:, i+1] +dm = ghf_coeffs_guess.dot(ghf_coeffs_guess.T.conj()) +gmf_1.level_shift = 0.2 +gmf_1.max_cycle = 100 +gmf_1.kernel(dm0=dm) +gmf_1.analyze() + +# write ghf coeffs +overlap = gmf.get_ovlp(mol) +basis = la.block_diag(mo_coeff, mo_coeff) +ghfCoeffs = basis.T.dot(overlap).dot(gmf.mo_coeff) +prepVMC.writeMat(ghfCoeffs, "ghf.txt", True) +ghfCoeffs_1 = basis.T.dot(overlap).dot(gmf_1.mo_coeff) +prepVMC.writeMat(ghfCoeffs_1, "ghf_1.txt", True) + +# calculate and write cholesky integrals +h1e, chol, nelec, enuc = prepVMC.generate_integrals(mol, mf.get_hcore(), mo_coeff, chol_cut=1e-5, verbose=True) + +nbasis = h1e.shape[-1] +print(f'nelec: {nelec}') +print(f'nbasis: {nbasis}') +print(f'chol.shape: {chol.shape}') +chol = chol.reshape((-1, nbasis, nbasis)) +v0 = 0.5 * numpy.einsum('nik,njk->ij', chol, chol, optimize='optimal') + +h1e = basis.T.dot(hcore).dot(basis) +h1e_mod = h1e - numpy.block([ [v0, numpy.zeros((nbasis, nbasis)) ] , [ numpy.zeros((nbasis, nbasis)), v0 ] ]) +chol = chol.reshape((chol.shape[0], -1)) +write_dqmc_soc(h1e, h1e_mod, chol, sum(mol.nelec), nbasis, enuc, filename='FCIDUMP_chol') + diff --git a/examples/DQMC/br_soc_afqmc/dice_soc.dat b/examples/DQMC/br_soc_afqmc/dice_soc.dat new file mode 100644 index 00000000..e61ee020 --- /dev/null +++ b/examples/DQMC/br_soc_afqmc/dice_soc.dat @@ -0,0 +1,33 @@ +#system +nocc 17 +0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 +0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 17 +0 1 2 3 4 5 6 7 8 9 10 11 12 14 15 16 17 +0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 +0 1 2 3 4 5 6 7 8 9 10 11 12 13 15 16 17 +0 1 2 3 4 5 6 7 8 9 10 11 13 14 15 16 17 +end +orbitals ./FCIDUMP +nroots 6 + +#variational +schedule +0 0.00005 +end +davidsonTol 5e-05 +dE 1e-08 +maxiter 10 +printbestdeterminants 6 + +#pt +nPTiter 0 +epsilon2 1e-07 +epsilon2Large 1000 +targetError 0.0001 +sampleN 200 + +#misc +noio +prefix /rc_scratch/anma2640/ +dosoc +#dogtensor diff --git a/examples/DQMC/br_soc_afqmc/dice_soc.out b/examples/DQMC/br_soc_afqmc/dice_soc.out new file mode 100644 index 00000000..cf81dae7 --- /dev/null +++ b/examples/DQMC/br_soc_afqmc/dice_soc.out @@ -0,0 +1,198 @@ + + ____ _ + | _ \(_) ___ ___ + | | | | |/ __/ _ \ + | |_| | | (_| __/ + |____/|_|\___\___| v1.0 + + +************************************************************** +Dice Copyright (C) 2017 Sandeep Sharma + +This program is distributed in the hope that it will be useful, +but WITHOUT ANY WARRANTY; without even the implied warranty of +MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. +See the GNU General Public License for more details. + +Author: Sandeep Sharma +Contributors: James E Smith, Adam A Holmes, Bastien Mussard +For detailed documentation on Dice please visit +https://sanshar.github.io/Dice/ +and our group page for up to date information on other projects +http://www.colorado.edu/lab/sharmagroup/ +************************************************************** + +User: anma2640 +Date: Tue Mar 1 01:32:54 2022 +PID: 28149 + +Path: /projects/anma2640/newDice/Dice/ZDice2 +Commit: 9666e96751f7823135b642cd30bb5f99912a8028 +Branch: master +Compilation Date: Feb 24 2022 00:45:36 + + +************************************************************** +INPUT FILE +************************************************************** +#system +nocc 17 +0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 +0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 17 +0 1 2 3 4 5 6 7 8 9 10 11 12 14 15 16 17 +0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 +0 1 2 3 4 5 6 7 8 9 10 11 12 13 15 16 17 +0 1 2 3 4 5 6 7 8 9 10 11 13 14 15 16 17 +orbitals ./FCIDUMP +nroots 6 + +#variational +schedule +0 0.00005 +end +davidsonTol 5e-05 +dE 1e-08 +maxiter 10 +printbestdeterminants 6 + +#pt +nPTiter 0 +epsilon2 1e-07 +epsilon2Large 1000 +targetError 0.0001 +sampleN 200 + +#misc +noio +prefix /rc_scratch/anma2640/ +dosoc +#dogtensor + + + +************************************************************** +SELECTING REFERENCE DETERMINANT(S) +************************************************************** +2 2 2 2 2 2 2 2 a 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Given Ref. Energy: -152.9306751400 +2 2 2 2 2 2 2 a 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Given Ref. Energy: -152.9292675986 +2 2 2 2 2 2 a 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Given Ref. Energy: -152.9292675986 +2 2 2 2 2 2 2 2 b 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Given Ref. Energy: -152.9306751400 +2 2 2 2 2 2 2 b 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Given Ref. Energy: -152.9292675986 +2 2 2 2 2 2 b 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Given Ref. Energy: -152.9292675986 + + +************************************************************** +VARIATIONAL STEP +************************************************************** +Iter Root Eps1 #Var. Det. Energy #Davidson Time(s) + 0 0 5.00e-05 36564 -153.2027336034 67 3.50 + 0 1 5.00e-05 36564 -153.2027336034 67 3.50 + 0 2 5.00e-05 36564 -153.2024794710 67 3.50 + 0 3 5.00e-05 36564 -153.2024794710 67 3.50 + 0 4 5.00e-05 36564 -153.1850693810 67 3.50 + 0 5 5.00e-05 36564 -153.1850693810 67 3.50 + + 1 0 5.00e-05 4193164 -153.2107351643 99 593.72 + 1 1 5.00e-05 4193164 -153.2107351643 99 593.72 + 1 2 5.00e-05 4193164 -153.2107316681 99 593.72 + 1 3 5.00e-05 4193164 -153.2107316681 99 593.72 + 1 4 5.00e-05 4193164 -153.1932760442 99 593.72 + 1 5 5.00e-05 4193164 -153.1932760442 99 593.72 + + 2 0 5.00e-05 4765382 -153.2108204684 59 974.00 + 2 1 5.00e-05 4765382 -153.2108204684 59 974.00 + 2 2 5.00e-05 4765382 -153.2108173136 59 974.00 + 2 3 5.00e-05 4765382 -153.2108173136 59 974.00 + 2 4 5.00e-05 4765382 -153.1933602148 59 974.00 + 2 5 5.00e-05 4765382 -153.1933602148 59 974.00 + + 3 0 5.00e-05 4794202 -153.2108219098 30 1176.09 + 3 1 5.00e-05 4794202 -153.2108219097 30 1176.09 + 3 2 5.00e-05 4794202 -153.2108187320 30 1176.09 + 3 3 5.00e-05 4794202 -153.2108187320 30 1176.09 + 3 4 5.00e-05 4794202 -153.1933616396 30 1176.09 + 3 5 5.00e-05 4794202 -153.1933616395 30 1176.09 + + 4 0 5.00e-05 4794808 -153.2108219391 23 1338.36 + 4 1 5.00e-05 4794808 -153.2108219381 23 1338.36 + 4 2 5.00e-05 4794808 -153.2108187511 23 1338.36 + 4 3 5.00e-05 4794808 -153.2108187510 23 1338.36 + 4 4 5.00e-05 4794808 -153.1933616641 23 1338.36 + 4 5 5.00e-05 4794808 -153.1933616634 23 1338.36 + + 5 0 5.00e-05 4794870 -153.2108219418 15 1452.25 + 5 1 5.00e-05 4794870 -153.2108219418 15 1452.25 + 5 2 5.00e-05 4794870 -153.2108187529 15 1452.25 + 5 3 5.00e-05 4794870 -153.2108187527 15 1452.25 + 5 4 5.00e-05 4794870 -153.1933616686 15 1452.25 + 5 5 5.00e-05 4794870 -153.1933616685 15 1452.25 + +Performing final tight davidson with tol: 5e-05 +Exiting variational iterations + +Variational calculation result +Root Energy Time(s) + 0 -153.2108219412 1491.64 + 1 -153.2108219412 1491.64 + 2 -153.2108187534 1491.64 + 3 -153.2108187532 1491.64 + 4 -153.1933616680 1491.64 + 5 -153.1933616678 1491.64 + +Printing most important determinants + Det weight Determinant string +State : 0 + 0 (0.8054355533,-0.0000000000) 0.8054355533 2 2 2 2 2 2 2 2 a 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + 1 (0.0000025953,-0.4024894979) 0.4024894979 2 2 2 2 2 2 b 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + 2 (-0.4024850973,0.0000025920) 0.4024850973 2 2 2 2 2 2 2 b 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + 3 (-0.0304388399,-0.0000000007) 0.0304388399 2 2 2 2 2 2 2 0 a 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + 4 (-0.0304388387,0.0000000008) 0.0304388387 2 2 2 2 2 2 0 2 a 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + 5 (0.0204036092,0.0000000001) 0.0204036092 2 2 2 2 2 2 2 a 0 a 0 b 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +State : 1 + 0 (0.8054355556,0.0000000000) 0.8054355556 2 2 2 2 2 2 2 2 b 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + 1 (0.4024924258,-0.0000003601) 0.4024924258 2 2 2 2 2 2 2 a 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + 2 (0.0000003592,-0.4024821642) 0.4024821642 2 2 2 2 2 2 a 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + 3 (-0.0304388409,-0.0000000000) 0.0304388409 2 2 2 2 2 2 0 2 b 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + 4 (-0.0304388381,-0.0000000002) 0.0304388381 2 2 2 2 2 2 2 0 b 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + 5 (-0.0204036095,-0.0000000001) 0.0204036095 2 2 2 2 2 2 b 2 0 b a 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +State : 2 + 0 (0.6969052655,0.0000000000) 0.6969052655 2 2 2 2 2 2 2 b 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + 1 (0.0000029962,-0.6969027214) 0.6969027214 2 2 2 2 2 2 b 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + 2 (-0.0262595863,0.0000000010) 0.0262595863 2 2 2 2 2 2 0 b 2 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + 3 (-0.0000001135,0.0262594898) 0.0262594898 2 2 2 2 2 2 b 0 2 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + 4 (-0.0259639233,-0.0000000001) 0.0259639233 2 2 2 2 2 2 2 b 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + 5 (-0.0000001111,0.0259638297) 0.0259638297 2 2 2 2 2 2 b 2 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +State : 3 + 0 (0.6969069595,-0.0000000000) 0.6969069595 2 2 2 2 2 2 a 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + 1 (-0.0000004158,-0.6969010309) 0.6969010309 2 2 2 2 2 2 2 a 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + 2 (-0.0262596501,0.0000000004) 0.0262596501 2 2 2 2 2 2 a 0 2 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + 3 (0.0000000159,0.0262594237) 0.0262594237 2 2 2 2 2 2 0 a 2 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + 4 (-0.0259639849,0.0000000006) 0.0259639849 2 2 2 2 2 2 a 2 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + 5 (0.0000000155,0.0259637655) 0.0259637655 2 2 2 2 2 2 2 a 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +State : 4 + 0 (0.5694608461,0.0000000000) 0.5694608461 2 2 2 2 2 2 2 2 a 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + 1 (-0.0000000017,0.5689225438) 0.5689225438 2 2 2 2 2 2 b 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + 2 (0.5689225420,0.0000000015) 0.5689225420 2 2 2 2 2 2 2 b 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + 3 (-0.0217260619,0.0000000007) 0.0217260619 2 2 2 2 2 2 2 0 a 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + 4 (-0.0217260619,0.0000000007) 0.0217260619 2 2 2 2 2 2 0 2 a 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + 5 (0.0000000005,-0.0217167690) 0.0217167690 2 2 2 2 2 2 b 0 2 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 +State : 5 + 0 (0.5694608308,-0.0000000000) 0.5694608308 2 2 2 2 2 2 2 2 b 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + 1 (-0.5689225606,0.0000000029) 0.5689225606 2 2 2 2 2 2 2 a 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + 2 (-0.0000000054,0.5689225486) 0.5689225486 2 2 2 2 2 2 a 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + 3 (-0.0217260786,-0.0000000005) 0.0217260786 2 2 2 2 2 2 0 2 b 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + 4 (-0.0217260781,-0.0000000008) 0.0217260781 2 2 2 2 2 2 2 0 b 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + 5 (-0.0000000073,-0.0217167657) 0.0217167657 2 2 2 2 2 2 a 0 2 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + + +************************************************************** +CALCULATING RDMs +************************************************************** +PERFORMING G-tensor calculations + + +************************************************************** +Returning without error +************************************************************** + + diff --git a/examples/DQMC/br_soc_afqmc/pyscf.out b/examples/DQMC/br_soc_afqmc/pyscf.out new file mode 100644 index 00000000..d29fbd3a --- /dev/null +++ b/examples/DQMC/br_soc_afqmc/pyscf.out @@ -0,0 +1,816 @@ +#INFO: **** input file is /projects/anma2640/VMC/dqmc/VMC/examples/DQMC/br_soc_afqmc/br.py **** +#!/usr/bin/env python +import os,sys,numpy +from pyscf import gto, scf, lib, tools, ao2mo, mcscf +from pyscf.shciscf import shci, socutils +import h5py +import prepVMC +import numpy as np +import scipy.linalg as la + +# write cholesky integrals +def write_dqmc_soc(hcore, hcore_mod, chol, nelec, nmo, enuc, filename='FCIDUMP_chol'): + assert len(chol.shape) == 2 + with h5py.File(filename, 'w') as fh5: + fh5['header'] = np.array([nelec, nmo, chol.shape[0]]) + fh5['hcore_real'] = hcore.real.flatten() + fh5['hcore_imag'] = hcore.imag.flatten() + fh5['hcore_mod_real'] = hcore_mod.real.flatten() + fh5['hcore_mod_imag'] = hcore_mod.imag.flatten() + fh5['chol'] = chol.flatten() + fh5['energy_core'] = enuc + +mol = gto.M( + atom = 'Br 0 0 0', + basis = 'crenbl', + ecp = 'crenbl', + verbose=4, + symmetry=1, + spin = 1) + +mf = scf.ROHF(mol) +mf.irrep_nelec = {'A1g':(2,2), 'A1u':(1,0), 'E1ux':(1,1), 'E1uy':(1,1), 'E2gx':(1,1), 'E2gy':(1,1), 'E1gx':(1,1), 'E1gy':(1,1)} +mf.level_shift = 0.1 +mf.kernel() +mf.analyze() +rohf_dm = mf.make_rdm1() +mo_coeff = mf.mo_coeff + +energy_core = mol.energy_nuc() +moAct = mo_coeff +h1e = moAct.T.dot(mf.get_hcore()).dot(moAct) +eri = ao2mo.kernel(mol, moAct) +tools.fcidump.from_integrals('FCIDUMP', h1e, eri, mol.nao, mol.nelectron, energy_core) +mc = mcscf.CASSCF(mf, mol.nao, sum(mol.nelec)) +mc.make_rdm1 = lambda *args: rohf_dm +mc.mo_coeff = mo_coeff +socutils.writeSOCIntegrals(mc, pictureChange1e = "bp", pictureChange2e = "bp") + +mol.symmetry = 0 +gmf = scf.GHF(mol) +#mf.with_soc = True +s = .5 * lib.PauliMatrices +ecpso = -1j * lib.einsum('sxy,spq->xpyq', s, mol.intor('ECPso')) +hcore = gmf.get_hcore() +hcore = hcore + ecpso.reshape(hcore.shape) +gmf.get_hcore = lambda *args: hcore +norb = mol.nao +ncore = (sum(mol.nelec) - 5)//2 + +# diagonalize soc ham in p space to get initial guess for ghf +porbs = numpy.zeros((2*norb, 6)) +for i in range(3): + porbs[:norb, 2*i] = mo_coeff[:, ncore + i] + porbs[norb:, 2*i+1] = mo_coeff[:, ncore + i] +soc_ham = porbs.T.dot(ecpso.reshape(hcore.shape)).dot(porbs) +numpy.set_printoptions(4, linewidth=1000, suppress=True, threshold=sys.maxsize) +print(f'\nsoc_ham:\n{soc_ham}\n') +soc_e, soc_c = numpy.linalg.eigh(soc_ham) +print(f'\nenergy: {soc_e}\n') +print(f'\nstates:\n{soc_c}\n') + +soc_orbs = porbs.dot(soc_c) +ghf_coeffs_guess = numpy.zeros((2*norb, sum(mol.nelec))) * 1.j +ghf_coeffs_guess[:norb, :ncore] = mo_coeff[:, :ncore] +ghf_coeffs_guess[norb:, ncore:2*ncore] = mo_coeff[:, :ncore] + +# ground state +for i in range(5): + ghf_coeffs_guess[:, 2*ncore+i] = soc_orbs[:, i] +dm = ghf_coeffs_guess.dot(ghf_coeffs_guess.T.conj()) +gmf.level_shift = 0.2 +gmf.max_cycle = 100 +gmf.kernel(dm0=dm) +gmf.analyze() + +# excited state +gmf_1 = scf.GHF(mol) +gmf_1.get_hcore = lambda *args: hcore +ghf_coeffs_guess = numpy.zeros((2*norb, sum(mol.nelec))) * 1.j +ghf_coeffs_guess[:norb, :ncore] = mo_coeff[:, :ncore] +ghf_coeffs_guess[norb:, ncore:2*ncore] = mo_coeff[:, :ncore] +for i in range(5): + ghf_coeffs_guess[:, 2*ncore+i] = soc_orbs[:, i+1] +dm = ghf_coeffs_guess.dot(ghf_coeffs_guess.T.conj()) +gmf_1.level_shift = 0.2 +gmf_1.max_cycle = 100 +gmf_1.kernel(dm0=dm) +gmf_1.analyze() + +# write ghf coeffs +overlap = gmf.get_ovlp(mol) +basis = la.block_diag(mo_coeff, mo_coeff) +ghfCoeffs = basis.T.dot(overlap).dot(gmf.mo_coeff) +prepVMC.writeMat(ghfCoeffs, "ghf.txt", True) +ghfCoeffs_1 = basis.T.dot(overlap).dot(gmf_1.mo_coeff) +prepVMC.writeMat(ghfCoeffs_1, "ghf_1.txt", True) + +# calculate and write cholecky integrals +h1e, chol, nelec, enuc = prepVMC.generate_integrals(mol, mf.get_hcore(), mo_coeff, chol_cut=1e-5, verbose=True) + +nbasis = h1e.shape[-1] +print(f'nelec: {nelec}') +print(f'nbasis: {nbasis}') +print(f'chol.shape: {chol.shape}') +chol = chol.reshape((-1, nbasis, nbasis)) +v0 = 0.5 * numpy.einsum('nik,njk->ij', chol, chol, optimize='optimal') + +h1e = basis.T.dot(hcore).dot(basis) +h1e_mod = h1e - numpy.block([ [v0, numpy.zeros((nbasis, nbasis)) ] , [ numpy.zeros((nbasis, nbasis)), v0 ] ]) +chol = chol.reshape((chol.shape[0], -1)) +write_dqmc_soc(h1e, h1e_mod, chol, sum(mol.nelec), nbasis, enuc, filename='FCIDUMP_chol') + +#INFO: ******************** input file end ******************** + + +System: uname_result(system='Linux', node='bhpc-c7-u7-1.rc.int.colorado.edu', release='3.10.0-1160.15.2.el7.x86_64', version='#1 SMP Wed Feb 3 15:06:38 UTC 2021', machine='x86_64', processor='x86_64') Threads 36 +Python 3.8.3 (default, May 19 2020, 18:47:26) +[GCC 7.3.0] +numpy 1.19.1 scipy 1.5.2 +Date: Tue Mar 1 01:31:12 2022 +PySCF version 1.7.4 +PySCF path /projects/anma2640/pyscf/pyscf +GIT HEAD ref: refs/heads/master +GIT master branch 14142ec394cbdcffb8e214fba6b1d6cde9025e9a + +[CONFIG] conf_file None +[INPUT] verbose = 4 +[INPUT] num. atoms = 1 +[INPUT] num. electrons = 17 +[INPUT] charge = 0 +[INPUT] spin (= nelec alpha-beta = 2S) = 1 +[INPUT] symmetry 1 subgroup None +[INPUT] Mole.unit = angstrom +[INPUT] 1 Br 0.000000000000 0.000000000000 0.000000000000 AA 0.000000000000 0.000000000000 0.000000000000 Bohr + +nuclear repulsion = 0 +point group symmetry = SO3, use subgroup Dooh +num. orbitals of irrep A1g = 7 +num. orbitals of irrep E1gx = 4 +num. orbitals of irrep E1gy = 4 +num. orbitals of irrep A1u = 3 +num. orbitals of irrep E1uy = 3 +num. orbitals of irrep E1ux = 3 +num. orbitals of irrep E2gx = 4 +num. orbitals of irrep E2gy = 4 +number of shells = 10 +number of NR pGTOs = 32 +number of NR cGTOs = 32 +basis = crenbl +ecp = crenbl +CPU time: 0.71 + + +******** ******** +method = SymAdaptedROHF-ROHF-RHF +initial guess = minao +damping factor = 0 +level_shift factor = 0.1 +DIIS = +diis_start_cycle = 1 +diis_space = 8 +SCF conv_tol = 1e-09 +SCF conv_tol_grad = None +SCF max_cycles = 50 +direct_scf = True +direct_scf_tol = 1e-13 +chkfile to save SCF result = /rc_scratch/anma2640/tmprx6zu5y7 +max_memory 4000 MB (current use 85 MB) +num. doubly occ = 8 num. singly occ = 1 +irrep_nelec {'A1g': (2, 2), 'A1u': (1, 0), 'E1ux': (1, 1), 'E1uy': (1, 1), 'E2gx': (1, 1), 'E2gy': (1, 1), 'E1gx': (1, 1), 'E1gy': (1, 1)} +Freeze 17 electrons in irreps ['A1g', 'A1u', 'E1ux', 'E1uy', 'E2gx', 'E2gy', 'E1gx', 'E1gy'] + 0 free electrons in irreps +Set gradient conv threshold to 3.16228e-05 +init E= -134.971498544183 +HOMO (E1ux) = -0.435893625862002 LUMO (E1ux) = 0.674838374191189 +cycle= 1 E= -152.877397875149 delta_E= -17.9 |g|= 1.11 |ddm|= 3.62 +HOMO (A1u) = -0.263298160989485 LUMO (A1u) = 0.724144027259029 +cycle= 2 E= -152.92613925615 delta_E= -0.0487 |g|= 0.312 |ddm|= 0.406 +HOMO (A1u) = -0.226894168938782 LUMO (A1u) = 0.742805917086125 +cycle= 3 E= -152.930590585455 delta_E= -0.00445 |g|= 0.0267 |ddm|= 0.0477 +HOMO (A1u) = -0.222490425467628 LUMO (A1u) = 0.744570995652265 +cycle= 4 E= -152.930670205093 delta_E= -7.96e-05 |g|= 0.00414 |ddm|= 0.0243 +HOMO (A1u) = -0.223971645444417 LUMO (A1u) = 0.743760563515618 +cycle= 5 E= -152.930674933805 delta_E= -4.73e-06 |g|= 0.00076 |ddm|= 0.00775 +HOMO (A1u) = -0.223863695322757 LUMO (A1u) = 0.743731878179246 +cycle= 6 E= -152.930675138869 delta_E= -2.05e-07 |g|= 4.17e-05 |ddm|= 0.00168 +HOMO (A1u) = -0.223864371010037 LUMO (A1u) = 0.74372196798878 +cycle= 7 E= -152.93067513997 delta_E= -1.1e-09 |g|= 6.94e-06 |ddm|= 6.36e-05 +HOMO (A1u) = -0.223867640039113 LUMO (A1u) = 0.743718151875086 +cycle= 8 E= -152.930675140005 delta_E= -3.51e-11 |g|= 7.95e-07 |ddm|= 1.35e-05 +HOMO (A1u) = -0.273867317240004 LUMO (A1u) = 0.643718231950181 +Extra cycle E= -152.930675140005 delta_E= -4.26e-13 |g|= 2.08e-07 |ddm|= 1.08e-06 +converged SCF energy = -152.930675140005 +**** SCF Summaries **** +Total Energy = -152.930675140005434 +Nuclear Repulsion Energy = 0.000000000000000 +One-electron Energy = -270.522192241202674 +Two-electron Energy = 117.591517101197240 +TODO: total wave-function symmetry for Dooh +occupancy for each irrep: A1g E1gx E1gy A1u E1uy E1ux E2gx E2gy +double occ 3 1 1 0 1 1 0 0 +single occ 0 0 0 1 0 0 0 0 +**** MO energy **** + Roothaan | alpha | beta +MO #1 (A1g #1 ) energy= -3.11140895371477 | -3.11941889093502 | -3.10339901649452 occ= 2 +MO #2 (E1gx #1 ) energy= -3.10801442519927 | -3.11422876453828 | -3.10180008586021 occ= 2 +MO #3 (E1gy #1 ) energy= -3.10801442519925 | -3.11422876453827 | -3.10180008586021 occ= 2 +MO #4 (E2gx #1 ) energy= -3.0978683831513 | -3.09874845085974 | -3.09698831544285 occ= 2 +MO #5 (E2gy #1 ) energy= -3.0978683831513 | -3.09874845085974 | -3.09698831544285 occ= 2 +MO #6 (A1g #2 ) energy= -1.01438401428856 | -1.06854602781947 | -0.960222000757613 occ= 2 +MO #7 (E1uy #1 ) energy= -0.438348495191635 | -0.45219925559133 | -0.424497734791941 occ= 2 +MO #8 (E1ux #1 ) energy= -0.438348495191635 | -0.45219925559133 | -0.424497734791941 occ= 2 +MO #9 (A1u #1 ) energy= -0.273867317240004 | -0.510643530443686 | -0.0370910542081178 occ= 1 +MO #10 (A1u #2 ) energy= 0.643718231950181 | 0.612357484086796 | 0.675078929985589 occ= 0 +MO #11 (E1uy #2 ) energy= 0.657655481000867 | 0.652904088801562 | 0.662406873200172 occ= 0 +MO #12 (E1ux #2 ) energy= 0.657655481000865 | 0.652904088801562 | 0.662406873200171 occ= 0 +MO #13 (A1g #3 ) energy= 0.720994999684964 | 0.707834157900795 | 0.734155841469118 occ= 0 +MO #14 (A1g #4 ) energy= 4.13692165290066 | 4.11543799053438 | 4.15840531526695 occ= 0 +MO #15 (E1gx #2 ) energy= 4.14215719106672 | 4.12532864829753 | 4.15898573383591 occ= 0 +MO #16 (E1gy #2 ) energy= 4.14215719106673 | 4.12532864829754 | 4.15898573383592 occ= 0 +MO #17 (E2gx #2 ) energy= 4.15802059722971 | 4.15531219354351 | 4.16072900091592 occ= 0 +MO #18 (E2gy #2 ) energy= 4.15802059722971 | 4.15531219354351 | 4.16072900091592 occ= 0 +MO #19 (A1u #3 ) energy= 12.2384252575338 | 12.2286402362382 | 12.2482102788292 occ= 0 +MO #20 (E1uy #3 ) energy= 12.2578657396815 | 12.2561873610887 | 12.2595441182744 occ= 0 +MO #21 (E1ux #3 ) energy= 12.2578657396815 | 12.2561873610887 | 12.2595441182744 occ= 0 +MO #22 (A1g #5 ) energy= 25.0815880935765 | 25.0789696933199 | 25.0842064938331 occ= 0 +MO #23 (E1gx #3 ) energy= 25.0848987867042 | 25.0828539750434 | 25.0869435983649 occ= 0 +MO #24 (E1gy #3 ) energy= 25.0848987867042 | 25.0828539750434 | 25.0869435983649 occ= 0 +MO #25 (E2gx #3 ) energy= 25.0946327745847 | 25.0942098228593 | 25.0950557263102 occ= 0 +MO #26 (E2gy #3 ) energy= 25.0946327745847 | 25.0942098228593 | 25.0950557263101 occ= 0 +MO #27 (A1g #6 ) energy= 25.6679571720305 | 25.6645958386851 | 25.6713185053758 occ= 0 +MO #28 (A1g #7 ) energy= 125.203090357692 | 125.202840540969 | 125.203340174414 occ= 0 +MO #29 (E1gx #4 ) energy= 125.204064494971 | 125.203866233361 | 125.204262756582 occ= 0 +MO #30 (E1gy #4 ) energy= 125.204064494972 | 125.203866233361 | 125.204262756582 occ= 0 +MO #31 (E2gx #4 ) energy= 125.206986875152 | 125.206943412463 | 125.207030337841 occ= 0 +MO #32 (E2gy #4 ) energy= 125.206986875152 | 125.206943412464 | 125.207030337841 occ= 0 + +WARN: Weak orthogonality for localized orbitals 1.0393717289070202e-09 + + ** Mulliken pop on meta-lowdin orthogonal AOs ** + ** Mulliken pop ** +pop of 0 Br 4s 1.30438 +pop of 0 Br 5s 0.05982 +pop of 0 Br 6s 0.63581 +pop of 0 Br 4px 0.00253 +pop of 0 Br 4py 0.11434 +pop of 0 Br 4pz 0.11434 +pop of 0 Br 5px 0.03791 +pop of 0 Br 5py 1.88427 +pop of 0 Br 5pz 1.88427 +pop of 0 Br 6px 0.95956 +pop of 0 Br 6py 0.00139 +pop of 0 Br 6pz 0.00139 +pop of 0 Br 3dxy 1.99996 +pop of 0 Br 3dyz 1.99996 +pop of 0 Br 3dz^2 1.99995 +pop of 0 Br 3dxz 1.99996 +pop of 0 Br 3dx2-y2 1.99996 +pop of 0 Br 4dxy 0.00000 +pop of 0 Br 4dyz 0.00000 +pop of 0 Br 4dz^2 0.00000 +pop of 0 Br 4dxz 0.00000 +pop of 0 Br 4dx2-y2 0.00000 +pop of 0 Br 5dxy 0.00003 +pop of 0 Br 5dyz 0.00002 +pop of 0 Br 5dz^2 0.00002 +pop of 0 Br 5dxz 0.00002 +pop of 0 Br 5dx2-y2 0.00003 +pop of 0 Br 6dxy 0.00001 +pop of 0 Br 6dyz 0.00001 +pop of 0 Br 6dz^2 0.00001 +pop of 0 Br 6dxz 0.00001 +pop of 0 Br 6dx2-y2 0.00001 + ** Mulliken atomic charges ** +charge of 0Br = 0.00000 +Dipole moment(X, Y, Z, Debye): 0.00000, 0.00000, 0.00000 + +soc_ham: +[[ 0. +0.j 0. +0.j 0. +0.006j 0. +0.j 0. +0.j 0. -0.0061j] + [ 0. +0.j 0. +0.j 0. +0.j 0. -0.006j 0. -0.0061j 0. +0.j ] + [ 0. -0.006j 0. +0.j 0. +0.j 0. +0.j 0. +0.j 0.0061+0.j ] + [ 0. +0.j 0. +0.006j 0. +0.j 0. +0.j -0.0061+0.j 0. +0.j ] + [ 0. +0.j 0. +0.0061j 0. +0.j -0.0061+0.j 0. +0.j 0. +0.j ] + [ 0. +0.0061j 0. +0.j 0.0061+0.j 0. +0.j 0. +0.j 0. +0.j ]] + + +energy: [-0.0121 -0.0121 0.006 0.006 0.0062 0.0062] + + +states: +[[ 0. +0.j -0.5758+0.j 0.7061+0.j 0.0379+0.j -0.0248+0.j 0.4097+0.j ] + [-0.5758+0.0006j 0. +0.j 0.0375-0.0058j -0.6978+0.108j -0.4084-0.0336j -0.0247-0.002j ] + [ 0. +0.j 0. -0.5758j -0. -0.7061j -0. -0.0379j 0. -0.0248j -0. +0.4097j] + [ 0.0006+0.5758j 0. +0.j 0.0058+0.0375j -0.108 -0.6978j -0.0336+0.4084j -0.002 +0.0247j] + [ 0.0006+0.5805j 0. +0.j -0. -0.j 0. +0.j 0.0667-0.81j 0.004 -0.0489j] + [ 0. -0.j 0. +0.5805j -0. -0.j -0. -0.j 0. -0.0491j -0. +0.8128j]] + + + +******** ******** +method = GHF +initial guess = minao +damping factor = 0 +level_shift factor = 0.2 +DIIS = +diis_start_cycle = 1 +diis_space = 8 +SCF conv_tol = 1e-09 +SCF conv_tol_grad = None +SCF max_cycles = 100 +direct_scf = True +direct_scf_tol = 1e-13 +chkfile to save SCF result = /rc_scratch/anma2640/tmp_59eaq0z +max_memory 4000 MB (current use 327 MB) +Set gradient conv threshold to 3.16228e-05 +init E= -152.9363687307 + HOMO = -0.335659865181839 LUMO = 0.156172772539996 +cycle= 1 E= -152.93832737728 delta_E= -0.00196 |g|= 0.019 |ddm|= 0.0412 + HOMO = -0.335223007248979 LUMO = 0.156357812822489 +cycle= 2 E= -152.93842829235 delta_E= -0.000101 |g|= 0.00411 |ddm|= 0.0128 + HOMO = -0.334843729581724 LUMO = 0.156488484645758 +cycle= 3 E= -152.938439297123 delta_E= -1.1e-05 |g|= 0.000855 |ddm|= 0.00539 + HOMO = -0.334789733414786 LUMO = 0.156458674403375 +cycle= 4 E= -152.938440534784 delta_E= -1.24e-06 |g|= 0.000373 |ddm|= 0.00175 + HOMO = -0.334778680798803 LUMO = 0.156462021731125 +cycle= 5 E= -152.938440977579 delta_E= -4.43e-07 |g|= 0.0003 |ddm|= 0.000728 + HOMO = -0.334797436305594 LUMO = 0.15646073993037 +cycle= 6 E= -152.938441471989 delta_E= -4.94e-07 |g|= 0.000285 |ddm|= 0.000783 + HOMO = -0.334546946349112 LUMO = 0.156494465906872 +cycle= 7 E= -152.938444903037 delta_E= -3.43e-06 |g|= 0.00018 |ddm|= 0.00738 + HOMO = -0.334374151847162 LUMO = 0.156500433077451 +cycle= 8 E= -152.938445737372 delta_E= -8.34e-07 |g|= 0.000112 |ddm|= 0.00353 + HOMO = -0.334194875701148 LUMO = 0.15647746080172 +cycle= 9 E= -152.938446031911 delta_E= -2.95e-07 |g|= 7.09e-05 |ddm|= 0.00291 + HOMO = -0.334187166493544 LUMO = 0.15645888745126 +cycle= 10 E= -152.938446053174 delta_E= -2.13e-08 |g|= 2.96e-05 |ddm|= 0.000629 + HOMO = -0.334181439324992 LUMO = 0.156474897006164 +cycle= 11 E= -152.938446057602 delta_E= -4.43e-09 |g|= 1.84e-05 |ddm|= 0.000217 + HOMO = -0.33418196995337 LUMO = 0.156467319705027 +cycle= 12 E= -152.93844605932 delta_E= -1.72e-09 |g|= 1.72e-05 |ddm|= 6.01e-05 + HOMO = -0.334182543672354 LUMO = 0.15646729874143 +cycle= 13 E= -152.938446060575 delta_E= -1.25e-09 |g|= 1.71e-05 |ddm|= 3.4e-05 + HOMO = -0.334182521186894 LUMO = 0.156467296644682 +cycle= 14 E= -152.938446060487 delta_E= 8.81e-11 |g|= 1.73e-05 |ddm|= 3.04e-06 + HOMO = -0.434182695966874 LUMO = -0.0435329181637454 +Extra cycle E= -152.938446061838 delta_E= -1.35e-09 |g|= 1.73e-05 |ddm|= 3.58e-05 +converged SCF energy = -152.938446061838 = 0.75150447 2S+1 = 2.0015039 +**** MO energy **** +MO #1 energy= -3.13208178185128 occ= 1 +MO #2 energy= -3.1306957099087 occ= 1 +MO #3 energy= -3.12589354619647 occ= 1 +MO #4 energy= -3.12535290293433 occ= 1 +MO #5 energy= -3.09110666647319 occ= 1 +MO #6 energy= -3.08941662543462 occ= 1 +MO #7 energy= -3.0847086070206 occ= 1 +MO #8 energy= -3.08439026167278 occ= 1 +MO #9 energy= -3.08375690443565 occ= 1 +MO #10 energy= -3.08049988058624 occ= 1 +MO #11 energy= -1.03382720480919 occ= 1 +MO #12 energy= -0.993024077345483 occ= 1 +MO #13 energy= -0.483042650132517 occ= 1 +MO #14 energy= -0.466264403032301 occ= 1 +MO #15 energy= -0.448262791622844 occ= 1 +MO #16 energy= -0.435277625369695 occ= 1 +MO #17 energy= -0.434182695966874 occ= 1 +MO #18 energy= -0.0435329181637454 occ= 0 +MO #19 energy= 0.626733921813977 occ= 0 +MO #20 energy= 0.63114811891168 occ= 0 +MO #21 energy= 0.64770475203715 occ= 0 +MO #22 energy= 0.661291777313849 occ= 0 +MO #23 energy= 0.661666197707125 occ= 0 +MO #24 energy= 0.706744991134185 occ= 0 +MO #25 energy= 0.716946125878943 occ= 0 +MO #26 energy= 0.726774798121316 occ= 0 +MO #27 energy= 4.1180125749087 occ= 0 +MO #28 energy= 4.12071063493087 occ= 0 +MO #29 energy= 4.12889164402729 occ= 0 +MO #30 energy= 4.13207310293373 occ= 0 +MO #31 energy= 4.14901251499865 occ= 0 +MO #32 energy= 4.15996942763432 occ= 0 +MO #33 energy= 4.16374306630687 occ= 0 +MO #34 energy= 4.16537736718961 occ= 0 +MO #35 energy= 4.17257326618158 occ= 0 +MO #36 energy= 4.18273666401094 occ= 0 +MO #37 energy= 12.0897289927182 occ= 0 +MO #38 energy= 12.1015345696694 occ= 0 +MO #39 energy= 12.101587521548 occ= 0 +MO #40 energy= 12.1052920135816 occ= 0 +MO #41 energy= 12.5602204734688 occ= 0 +MO #42 energy= 12.5614110238382 occ= 0 +MO #43 energy= 25.0244388106693 occ= 0 +MO #44 energy= 25.0249892774926 occ= 0 +MO #45 energy= 25.0294445687045 occ= 0 +MO #46 energy= 25.0296745019 occ= 0 +MO #47 energy= 25.1289232251518 occ= 0 +MO #48 energy= 25.130130041996 occ= 0 +MO #49 energy= 25.1303873108908 occ= 0 +MO #50 energy= 25.1329345123402 occ= 0 +MO #51 energy= 25.134892968382 occ= 0 +MO #52 energy= 25.1352593388235 occ= 0 +MO #53 energy= 25.6687636554024 occ= 0 +MO #54 energy= 25.6708227232028 occ= 0 +MO #55 energy= 124.695432474487 occ= 0 +MO #56 energy= 124.695445581046 occ= 0 +MO #57 energy= 124.69681148448 occ= 0 +MO #58 energy= 124.696861788058 occ= 0 +MO #59 energy= 125.54719737053 occ= 0 +MO #60 energy= 125.547212227911 occ= 0 +MO #61 energy= 125.547791245934 occ= 0 +MO #62 energy= 125.547829865795 occ= 0 +MO #63 energy= 125.548957787878 occ= 0 +MO #64 energy= 125.549075485959 occ= 0 +Dipole moment(X, Y, Z, Debye): -0.00000, -0.00000, 0.00000 + ** Mulliken pop alpha/beta on meta-lowdin orthogonal AOs ** + ** Mulliken pop alpha | beta ** +pop of 0 Br 4s 0.65221 | 0.65223 +pop of 0 Br 5s 0.02987 | 0.03006 +pop of 0 Br 6s 0.31788 | 0.31767 +pop of 0 Br 4px 0.00250 | 0.00081 +pop of 0 Br 4py 0.04850 | 0.05718 +pop of 0 Br 4pz 0.04850 | 0.05718 +pop of 0 Br 5px 0.03462 | 0.01194 +pop of 0 Br 5py 0.79222 | 0.94145 +pop of 0 Br 5pz 0.79230 | 0.94153 +pop of 0 Br 6px 0.96049 | 0.30810 +pop of 0 Br 6py 0.00058 | 0.00077 +pop of 0 Br 6pz 0.00058 | 0.00077 +pop of 0 Br 3dxy 0.99997 | 0.99997 +pop of 0 Br 3dyz 0.99997 | 0.99997 +pop of 0 Br 3dz^2 0.99997 | 0.99997 +pop of 0 Br 3dxz 0.99997 | 0.99997 +pop of 0 Br 3dx2-y2 0.99997 | 0.99997 +pop of 0 Br 4dxy 0.00000 | 0.00000 +pop of 0 Br 4dyz 0.00000 | 0.00001 +pop of 0 Br 4dz^2 0.00001 | 0.00001 +pop of 0 Br 4dxz 0.00000 | 0.00001 +pop of 0 Br 4dx2-y2 0.00000 | 0.00000 +pop of 0 Br 5dxy 0.00001 | 0.00001 +pop of 0 Br 5dyz 0.00001 | 0.00002 +pop of 0 Br 5dz^2 0.00001 | 0.00002 +pop of 0 Br 5dxz 0.00001 | 0.00002 +pop of 0 Br 5dx2-y2 0.00001 | 0.00001 +pop of 0 Br 6dxy 0.00001 | 0.00002 +pop of 0 Br 6dyz 0.00002 | 0.00002 +pop of 0 Br 6dz^2 0.00003 | 0.00002 +pop of 0 Br 6dxz 0.00002 | 0.00002 +pop of 0 Br 6dx2-y2 0.00001 | 0.00002 +In total 8.68028 | 8.31972 + ** Mulliken atomic charges ( Nelec_alpha | Nelec_beta ) ** +charge of 0Br = -0.00000 ( 8.68028 8.31972 ) + + +******** ******** +method = GHF +initial guess = minao +damping factor = 0 +level_shift factor = 0.2 +DIIS = +diis_start_cycle = 1 +diis_space = 8 +SCF conv_tol = 1e-09 +SCF conv_tol_grad = None +SCF max_cycles = 100 +direct_scf = True +direct_scf_tol = 1e-13 +chkfile to save SCF result = /rc_scratch/anma2640/tmpx4yd539u +max_memory 4000 MB (current use 342 MB) +Set gradient conv threshold to 3.16228e-05 +init E= -152.917607644002 + HOMO = -0.32570029426712 LUMO = 0.142948680863845 +cycle= 1 E= -152.920599729593 delta_E= -0.00299 |g|= 0.0243 |ddm|= 0.06 + HOMO = -0.328352517612999 LUMO = 0.140056705657006 +cycle= 2 E= -152.920823451917 delta_E= -0.000224 |g|= 0.00646 |ddm|= 0.0209 + HOMO = -0.327739944156637 LUMO = 0.140443983709233 +cycle= 3 E= -152.9208567915 delta_E= -3.33e-05 |g|= 0.00179 |ddm|= 0.01 + HOMO = -0.327632248485051 LUMO = 0.140434510811391 +cycle= 4 E= -152.92086001784 delta_E= -3.23e-06 |g|= 0.000782 |ddm|= 0.00299 + HOMO = -0.3274892472471 LUMO = 0.140470982364153 +cycle= 5 E= -152.920860942465 delta_E= -9.25e-07 |g|= 0.000226 |ddm|= 0.00217 + HOMO = -0.327472552820476 LUMO = 0.14047455089701 +cycle= 6 E= -152.92086113742 delta_E= -1.95e-07 |g|= 0.000188 |ddm|= 0.000611 + HOMO = -0.327470308968451 LUMO = 0.140474816869935 +cycle= 7 E= -152.920861129373 delta_E= 8.05e-09 |g|= 0.000189 |ddm|= 3.42e-05 + HOMO = -0.327468882621875 LUMO = 0.140474698450744 +cycle= 8 E= -152.920861113178 delta_E= 1.62e-08 |g|= 0.000188 |ddm|= 4.1e-05 + HOMO = -0.327338689223578 LUMO = 0.140482062911165 +cycle= 9 E= -152.920859944823 delta_E= 1.17e-06 |g|= 0.000161 |ddm|= 0.00355 + HOMO = -0.327213816498529 LUMO = 0.140485588237074 +cycle= 10 E= -152.920859319154 delta_E= 6.26e-07 |g|= 0.000107 |ddm|= 0.00386 + HOMO = -0.327188468077944 LUMO = 0.1404542658603 +cycle= 11 E= -152.920859266287 delta_E= 5.29e-08 |g|= 3.52e-05 |ddm|= 0.0012 + HOMO = -0.327181678353316 LUMO = 0.140468422836978 +cycle= 12 E= -152.920859261724 delta_E= 4.56e-09 |g|= 1.05e-05 |ddm|= 0.000381 + HOMO = -0.327180122202789 LUMO = 0.140468677737226 +cycle= 13 E= -152.92085926151 delta_E= 2.14e-10 |g|= 2.84e-06 |ddm|= 8.79e-05 + HOMO = -0.427181097379011 LUMO = -0.0595311738901628 +Extra cycle E= -152.920859261518 delta_E= -7.45e-12 |g|= 1.17e-06 |ddm|= 4.11e-06 +converged SCF energy = -152.920859261518 = 0.75257592 2S+1 = 2.0025743 +**** MO energy **** +MO #1 energy= -3.13608656504488 occ= 1 +MO #2 energy= -3.13171567585112 occ= 1 +MO #3 energy= -3.1272799411696 occ= 1 +MO #4 energy= -3.12277443606215 occ= 1 +MO #5 energy= -3.0954185109794 occ= 1 +MO #6 energy= -3.09479810563778 occ= 1 +MO #7 energy= -3.09420928130411 occ= 1 +MO #8 energy= -3.09365185633872 occ= 1 +MO #9 energy= -3.09312571149381 occ= 1 +MO #10 energy= -3.09263075717048 occ= 1 +MO #11 energy= -1.03579015244786 occ= 1 +MO #12 energy= -0.996779359444358 occ= 1 +MO #13 energy= -0.489861355111418 occ= 1 +MO #14 energy= -0.45793134670588 occ= 1 +MO #15 energy= -0.44755787808518 occ= 1 +MO #16 energy= -0.437307160013577 occ= 1 +MO #17 energy= -0.427181097379011 occ= 1 +MO #18 energy= -0.0595311738901628 occ= 0 +MO #19 energy= 0.621950603761889 occ= 0 +MO #20 energy= 0.648330019035754 occ= 0 +MO #21 energy= 0.652303483784289 occ= 0 +MO #22 energy= 0.656197297561861 occ= 0 +MO #23 energy= 0.660011898565445 occ= 0 +MO #24 energy= 0.683509705606103 occ= 0 +MO #25 energy= 0.714992559455156 occ= 0 +MO #26 energy= 0.723939348697277 occ= 0 +MO #27 energy= 4.11299390590271 occ= 0 +MO #28 energy= 4.12734233459799 occ= 0 +MO #29 energy= 4.14145654051079 occ= 0 +MO #30 energy= 4.14577949136707 occ= 0 +MO #31 energy= 4.14801438965373 occ= 0 +MO #32 energy= 4.15020119335188 occ= 0 +MO #33 energy= 4.15232898764576 occ= 0 +MO #34 energy= 4.15440436232369 occ= 0 +MO #35 energy= 4.1553461041156 occ= 0 +MO #36 energy= 4.15642670924636 occ= 0 +MO #37 energy= 12.0903455186727 occ= 0 +MO #38 energy= 12.0916661310913 occ= 0 +MO #39 energy= 12.09289420242 occ= 0 +MO #40 energy= 12.0940303785993 occ= 0 +MO #41 energy= 12.5523428719662 occ= 0 +MO #42 energy= 12.5674806610858 occ= 0 +MO #43 energy= 25.0208223945167 occ= 0 +MO #44 energy= 25.0220559293151 occ= 0 +MO #45 energy= 25.0232475306623 occ= 0 +MO #46 energy= 25.0243973320481 occ= 0 +MO #47 energy= 25.1255870665018 occ= 0 +MO #48 energy= 25.1258730947987 occ= 0 +MO #49 energy= 25.1261340420781 occ= 0 +MO #50 energy= 25.1263699576043 occ= 0 +MO #51 energy= 25.1265808732465 occ= 0 +MO #52 energy= 25.1267668047828 occ= 0 +MO #53 energy= 25.6636745994565 occ= 0 +MO #54 energy= 25.6657448410189 occ= 0 +MO #55 energy= 124.690804265248 occ= 0 +MO #56 energy= 124.690836630455 occ= 0 +MO #57 energy= 124.690850427246 occ= 0 +MO #58 energy= 124.690851928116 occ= 0 +MO #59 energy= 125.542692432964 occ= 0 +MO #60 energy= 125.542722679695 occ= 0 +MO #61 energy= 125.542744686898 occ= 0 +MO #62 energy= 125.542758459963 occ= 0 +MO #63 energy= 125.542761324618 occ= 0 +MO #64 energy= 125.542764004153 occ= 0 +Dipole moment(X, Y, Z, Debye): -0.00000, -0.00000, 0.00000 + ** Mulliken pop alpha/beta on meta-lowdin orthogonal AOs ** + ** Mulliken pop alpha | beta ** +pop of 0 Br 4s 0.65194 | 0.65216 +pop of 0 Br 5s 0.02958 | 0.02999 +pop of 0 Br 6s 0.31845 | 0.31781 +pop of 0 Br 4px 0.00165 | 0.00248 +pop of 0 Br 4py 0.05836 | 0.03734 +pop of 0 Br 4pz 0.05836 | 0.03734 +pop of 0 Br 5px 0.01929 | 0.03169 +pop of 0 Br 5py 0.94115 | 0.62658 +pop of 0 Br 5pz 0.94115 | 0.62658 +pop of 0 Br 6px 0.64956 | 0.96583 +pop of 0 Br 6py 0.00049 | 0.00082 +pop of 0 Br 6pz 0.00049 | 0.00082 +pop of 0 Br 3dxy 0.99997 | 0.99995 +pop of 0 Br 3dyz 0.99996 | 0.99996 +pop of 0 Br 3dz^2 0.99996 | 0.99997 +pop of 0 Br 3dxz 0.99996 | 0.99996 +pop of 0 Br 3dx2-y2 0.99997 | 0.99995 +pop of 0 Br 4dxy 0.00000 | 0.00001 +pop of 0 Br 4dyz 0.00001 | 0.00001 +pop of 0 Br 4dz^2 0.00001 | 0.00001 +pop of 0 Br 4dxz 0.00001 | 0.00001 +pop of 0 Br 4dx2-y2 0.00000 | 0.00001 +pop of 0 Br 5dxy 0.00001 | 0.00002 +pop of 0 Br 5dyz 0.00002 | 0.00002 +pop of 0 Br 5dz^2 0.00002 | 0.00002 +pop of 0 Br 5dxz 0.00002 | 0.00002 +pop of 0 Br 5dx2-y2 0.00001 | 0.00002 +pop of 0 Br 6dxy 0.00002 | 0.00002 +pop of 0 Br 6dyz 0.00003 | 0.00002 +pop of 0 Br 6dz^2 0.00003 | 0.00003 +pop of 0 Br 6dxz 0.00003 | 0.00002 +pop of 0 Br 6dx2-y2 0.00002 | 0.00002 +In total 8.67050 | 8.32950 + ** Mulliken atomic charges ( Nelec_alpha | Nelec_beta ) ** +charge of 0Br = -0.00000 ( 8.67050 8.32950 ) + # Transforming hcore and eri to ortho AO basis. + # Performing modified Cholesky decomposition on ERI tensor. +# Generating Cholesky decomposition of ERIs. +# max number of cholesky vectors = 320 +# iteration 0: delta_max = 6.075449 +# iteration 1: delta_max = 1.33881613e+00: time = 3.69063579e-04 +# iteration 2: delta_max = 1.11326384e+00: time = 7.52245076e-04 +# iteration 3: delta_max = 6.98172426e-01: time = 7.16819428e-04 +# iteration 4: delta_max = 6.85153456e-01: time = 7.92996027e-04 +# iteration 5: delta_max = 6.30944660e-01: time = 6.66838139e-04 +# iteration 6: delta_max = 5.21013749e-01: time = 7.93142244e-04 +# iteration 7: delta_max = 3.87996058e-01: time = 6.66656531e-04 +# iteration 8: delta_max = 3.74033603e-01: time = 7.85107724e-04 +# iteration 9: delta_max = 3.55506603e-01: time = 6.81234524e-04 +# iteration 10: delta_max = 3.30330596e-01: time = 7.60160387e-04 +# iteration 11: delta_max = 3.13058053e-01: time = 6.97364099e-04 +# iteration 12: delta_max = 3.13058053e-01: time = 7.40770251e-04 +# iteration 13: delta_max = 2.97297386e-01: time = 6.97636046e-04 +# iteration 14: delta_max = 2.97297386e-01: time = 7.22016208e-04 +# iteration 15: delta_max = 2.86212037e-01: time = 6.49062917e-04 +# iteration 16: delta_max = 2.78482955e-01: time = 8.00672919e-04 +# iteration 17: delta_max = 2.61256434e-01: time = 7.18172640e-04 +# iteration 18: delta_max = 2.61256434e-01: time = 7.91315921e-04 +# iteration 19: delta_max = 2.52236251e-01: time = 7.20798969e-04 +# iteration 20: delta_max = 2.51745664e-01: time = 7.64581375e-04 +# iteration 21: delta_max = 2.12528954e-01: time = 7.06558116e-04 +# iteration 22: delta_max = 2.04945037e-01: time = 7.67892227e-04 +# iteration 23: delta_max = 2.03612395e-01: time = 6.66936859e-04 +# iteration 24: delta_max = 2.03612395e-01: time = 7.93356448e-04 +# iteration 25: delta_max = 1.85712405e-01: time = 6.95443712e-04 +# iteration 26: delta_max = 1.77984824e-01: time = 7.70443119e-04 +# iteration 27: delta_max = 1.51673395e-01: time = 7.09757209e-04 +# iteration 28: delta_max = 1.37297730e-01: time = 7.99329951e-04 +# iteration 29: delta_max = 1.35361190e-01: time = 6.93007372e-04 +# iteration 30: delta_max = 1.32287366e-01: time = 7.85404816e-04 +# iteration 31: delta_max = 1.32287366e-01: time = 6.77288510e-04 +# iteration 32: delta_max = 1.22390515e-01: time = 7.68048689e-04 +# iteration 33: delta_max = 1.20952995e-01: time = 7.01889396e-04 +# iteration 34: delta_max = 1.17054452e-01: time = 7.59472139e-04 +# iteration 35: delta_max = 1.14342160e-01: time = 6.78353012e-04 +# iteration 36: delta_max = 1.05540953e-01: time = 7.89061189e-04 +# iteration 37: delta_max = 9.83151380e-02: time = 7.09717162e-04 +# iteration 38: delta_max = 9.24162649e-02: time = 8.01152550e-04 +# iteration 39: delta_max = 9.24162649e-02: time = 7.17973337e-04 +# iteration 40: delta_max = 9.08989258e-02: time = 8.03594477e-04 +# iteration 41: delta_max = 9.08989258e-02: time = 7.40189105e-04 +# iteration 42: delta_max = 8.41951701e-02: time = 7.70036131e-04 +# iteration 43: delta_max = 8.36251060e-02: time = 7.32505694e-04 +# iteration 44: delta_max = 8.36251060e-02: time = 8.04632902e-04 +# iteration 45: delta_max = 8.05745245e-02: time = 1.01927761e-03 +# iteration 46: delta_max = 8.01590757e-02: time = 8.20989721e-04 +# iteration 47: delta_max = 7.95311233e-02: time = 7.21687451e-04 +# iteration 48: delta_max = 7.42398924e-02: time = 8.18457454e-04 +# iteration 49: delta_max = 7.34268852e-02: time = 7.02966005e-04 +# iteration 50: delta_max = 7.34268852e-02: time = 7.62965530e-04 +# iteration 51: delta_max = 6.51208380e-02: time = 7.87581317e-04 +# iteration 52: delta_max = 6.51208380e-02: time = 6.94029033e-04 +# iteration 53: delta_max = 6.41903726e-02: time = 7.92933628e-04 +# iteration 54: delta_max = 6.31581945e-02: time = 7.11479224e-04 +# iteration 55: delta_max = 6.31581945e-02: time = 7.72046857e-04 +# iteration 56: delta_max = 6.12139503e-02: time = 7.29965977e-04 +# iteration 57: delta_max = 6.10172510e-02: time = 8.19250010e-04 +# iteration 58: delta_max = 5.58265752e-02: time = 7.15414062e-04 +# iteration 59: delta_max = 4.56799593e-02: time = 8.32033344e-04 +# iteration 60: delta_max = 4.38491639e-02: time = 7.35717826e-04 +# iteration 61: delta_max = 4.38491639e-02: time = 7.99608417e-04 +# iteration 62: delta_max = 4.37076485e-02: time = 7.51909800e-04 +# iteration 63: delta_max = 4.33276950e-02: time = 8.10937025e-04 +# iteration 64: delta_max = 3.99482678e-02: time = 7.40579329e-04 +# iteration 65: delta_max = 3.88020065e-02: time = 8.08313489e-04 +# iteration 66: delta_max = 3.88020065e-02: time = 6.93215057e-04 +# iteration 67: delta_max = 3.82130509e-02: time = 7.96527602e-04 +# iteration 68: delta_max = 3.43348894e-02: time = 7.47124664e-04 +# iteration 69: delta_max = 3.43348894e-02: time = 8.64423811e-04 +# iteration 70: delta_max = 3.33117169e-02: time = 7.48332590e-04 +# iteration 71: delta_max = 3.03086321e-02: time = 7.80533999e-04 +# iteration 72: delta_max = 2.91410165e-02: time = 7.13395886e-04 +# iteration 73: delta_max = 2.91410165e-02: time = 8.14886764e-04 +# iteration 74: delta_max = 2.62005413e-02: time = 7.27276318e-04 +# iteration 75: delta_max = 2.32945708e-02: time = 8.23565759e-04 +# iteration 76: delta_max = 2.25647016e-02: time = 7.51694664e-04 +# iteration 77: delta_max = 2.13972724e-02: time = 8.49816017e-04 +# iteration 78: delta_max = 2.03549551e-02: time = 7.74371438e-04 +# iteration 79: delta_max = 2.03549551e-02: time = 8.20817426e-04 +# iteration 80: delta_max = 2.00462371e-02: time = 8.38560984e-04 +# iteration 81: delta_max = 1.96877777e-02: time = 7.26632774e-04 +# iteration 82: delta_max = 1.96877777e-02: time = 8.38704407e-04 +# iteration 83: delta_max = 1.94989890e-02: time = 8.80106352e-04 +# iteration 84: delta_max = 1.94989890e-02: time = 7.81756826e-04 +# iteration 85: delta_max = 1.93140248e-02: time = 8.62287357e-04 +# iteration 86: delta_max = 1.89918718e-02: time = 8.93839635e-04 +# iteration 87: delta_max = 1.87792202e-02: time = 8.72805715e-04 +# iteration 88: delta_max = 1.86743464e-02: time = 1.17077492e-03 +# iteration 89: delta_max = 1.86743464e-02: time = 8.49070959e-04 +# iteration 90: delta_max = 1.84973571e-02: time = 8.69242474e-04 +# iteration 91: delta_max = 1.82883953e-02: time = 8.36810097e-04 +# iteration 92: delta_max = 1.82883953e-02: time = 8.38262029e-04 +# iteration 93: delta_max = 1.66450058e-02: time = 8.46806914e-04 +# iteration 94: delta_max = 1.66450058e-02: time = 8.47280957e-04 +# iteration 95: delta_max = 1.36730145e-02: time = 8.74244608e-04 +# iteration 96: delta_max = 1.30890008e-02: time = 8.98197293e-04 +# iteration 97: delta_max = 1.18295285e-02: time = 8.77853483e-04 +# iteration 98: delta_max = 1.18295285e-02: time = 8.70463438e-04 +# iteration 99: delta_max = 1.06971420e-02: time = 8.43489543e-04 +# iteration 100: delta_max = 1.06971420e-02: time = 8.57708976e-04 +# iteration 101: delta_max = 1.06260154e-02: time = 8.73938203e-04 +# iteration 102: delta_max = 8.76453786e-03: time = 8.88049603e-04 +# iteration 103: delta_max = 8.42126075e-03: time = 8.67155381e-04 +# iteration 104: delta_max = 8.11890063e-03: time = 8.57060775e-04 +# iteration 105: delta_max = 7.69954604e-03: time = 8.94193538e-04 +# iteration 106: delta_max = 6.95970528e-03: time = 8.78411345e-04 +# iteration 107: delta_max = 6.95970528e-03: time = 8.90704803e-04 +# iteration 108: delta_max = 6.92081392e-03: time = 8.51353630e-04 +# iteration 109: delta_max = 6.55016090e-03: time = 8.87538306e-04 +# iteration 110: delta_max = 5.81879635e-03: time = 8.87360424e-04 +# iteration 111: delta_max = 5.27652901e-03: time = 8.68845731e-04 +# iteration 112: delta_max = 5.27652901e-03: time = 8.54979269e-04 +# iteration 113: delta_max = 4.56013172e-03: time = 8.38366337e-04 +# iteration 114: delta_max = 4.56013172e-03: time = 8.55213031e-04 +# iteration 115: delta_max = 4.28990018e-03: time = 8.68619420e-04 +# iteration 116: delta_max = 4.15999558e-03: time = 8.69063661e-04 +# iteration 117: delta_max = 3.61292712e-03: time = 9.26204026e-04 +# iteration 118: delta_max = 3.57656457e-03: time = 8.61153007e-04 +# iteration 119: delta_max = 3.57656457e-03: time = 3.80321406e-04 +# iteration 120: delta_max = 3.51905048e-03: time = 3.94982286e-04 +# iteration 121: delta_max = 3.51905048e-03: time = 3.74988653e-04 +# iteration 122: delta_max = 3.47353832e-03: time = 4.04552557e-04 +# iteration 123: delta_max = 3.41473744e-03: time = 3.76952812e-04 +# iteration 124: delta_max = 3.41473744e-03: time = 3.85409221e-04 +# iteration 125: delta_max = 3.41455114e-03: time = 3.73505987e-04 +# iteration 126: delta_max = 3.41455114e-03: time = 3.73691320e-04 +# iteration 127: delta_max = 3.32236800e-03: time = 3.89217399e-04 +# iteration 128: delta_max = 3.30265708e-03: time = 3.92026268e-04 +# iteration 129: delta_max = 3.30265708e-03: time = 3.97744589e-04 +# iteration 130: delta_max = 3.28466047e-03: time = 3.94567847e-04 +# iteration 131: delta_max = 3.24683097e-03: time = 5.55007719e-04 +# iteration 132: delta_max = 2.96003135e-03: time = 3.98826785e-04 +# iteration 133: delta_max = 2.96003135e-03: time = 3.84775922e-04 +# iteration 134: delta_max = 2.82347999e-03: time = 4.01278958e-04 +# iteration 135: delta_max = 2.68088864e-03: time = 3.91853042e-04 +# iteration 136: delta_max = 2.62897278e-03: time = 3.81677411e-04 +# iteration 137: delta_max = 2.52549030e-03: time = 3.71366739e-04 +# iteration 138: delta_max = 2.22977139e-03: time = 3.66184860e-04 +# iteration 139: delta_max = 2.05444812e-03: time = 3.79415229e-04 +# iteration 140: delta_max = 1.63051862e-03: time = 3.73108312e-04 +# iteration 141: delta_max = 1.63051862e-03: time = 3.82223167e-04 +# iteration 142: delta_max = 1.52996151e-03: time = 3.78350727e-04 +# iteration 143: delta_max = 1.52996151e-03: time = 3.76575626e-04 +# iteration 144: delta_max = 1.39913400e-03: time = 4.03789803e-04 +# iteration 145: delta_max = 1.35436758e-03: time = 3.98490578e-04 +# iteration 146: delta_max = 1.18339824e-03: time = 4.07417305e-04 +# iteration 147: delta_max = 1.14751548e-03: time = 4.00056131e-04 +# iteration 148: delta_max = 1.14665340e-03: time = 3.89144756e-04 +# iteration 149: delta_max = 1.11532856e-03: time = 4.12495807e-04 +# iteration 150: delta_max = 1.01771934e-03: time = 3.84625979e-04 +# iteration 151: delta_max = 9.71682567e-04: time = 3.95659357e-04 +# iteration 152: delta_max = 9.09997467e-04: time = 4.02799807e-04 +# iteration 153: delta_max = 9.09997467e-04: time = 3.96340154e-04 +# iteration 154: delta_max = 6.09384676e-04: time = 4.14259732e-04 +# iteration 155: delta_max = 5.53511986e-04: time = 4.03016806e-04 +# iteration 156: delta_max = 5.53511986e-04: time = 4.15842049e-04 +# iteration 157: delta_max = 5.09298033e-04: time = 3.98159958e-04 +# iteration 158: delta_max = 5.09298033e-04: time = 4.00787219e-04 +# iteration 159: delta_max = 5.03607995e-04: time = 4.15978953e-04 +# iteration 160: delta_max = 4.92168450e-04: time = 4.04494815e-04 +# iteration 161: delta_max = 4.92168450e-04: time = 4.09173779e-04 +# iteration 162: delta_max = 4.55775816e-04: time = 4.05647792e-04 +# iteration 163: delta_max = 4.40005549e-04: time = 4.03807499e-04 +# iteration 164: delta_max = 4.01427668e-04: time = 3.92475165e-04 +# iteration 165: delta_max = 3.23191033e-04: time = 3.89510766e-04 +# iteration 166: delta_max = 2.92876505e-04: time = 3.91556881e-04 +# iteration 167: delta_max = 2.80484331e-04: time = 3.90863977e-04 +# iteration 168: delta_max = 2.77771115e-04: time = 4.06933948e-04 +# iteration 169: delta_max = 2.74465976e-04: time = 4.17487696e-04 +# iteration 170: delta_max = 2.52387664e-04: time = 4.02753241e-04 +# iteration 171: delta_max = 2.29693957e-04: time = 4.15316783e-04 +# iteration 172: delta_max = 2.29693957e-04: time = 4.11868095e-04 +# iteration 173: delta_max = 1.57741766e-04: time = 8.92383978e-04 +# iteration 174: delta_max = 1.35358020e-04: time = 4.37051058e-04 +# iteration 175: delta_max = 1.35358020e-04: time = 4.12790105e-04 +# iteration 176: delta_max = 1.26263597e-04: time = 4.11283225e-04 +# iteration 177: delta_max = 1.26263597e-04: time = 4.22099605e-04 +# iteration 178: delta_max = 8.83173578e-05: time = 3.98452394e-04 +# iteration 179: delta_max = 5.19162086e-05: time = 3.85133550e-04 +# iteration 180: delta_max = 5.17758352e-05: time = 3.80612910e-04 +# iteration 181: delta_max = 5.17758352e-05: time = 3.78625467e-04 +# iteration 182: delta_max = 5.14437877e-05: time = 3.87952663e-04 +# iteration 183: delta_max = 5.14437877e-05: time = 3.78593802e-04 +# iteration 184: delta_max = 4.38318446e-05: time = 3.93985771e-04 +# iteration 185: delta_max = 4.38318446e-05: time = 3.85046937e-04 +# iteration 186: delta_max = 3.87708686e-05: time = 3.78146768e-04 +# iteration 187: delta_max = 3.87708686e-05: time = 3.89756635e-04 +# iteration 188: delta_max = 3.73302264e-05: time = 3.69059853e-04 +# iteration 189: delta_max = 3.58781539e-05: time = 4.06173989e-04 +# iteration 190: delta_max = 2.60029334e-05: time = 4.18367796e-04 +# iteration 191: delta_max = 1.78868909e-05: time = 3.91296111e-04 +# iteration 192: delta_max = 1.68271467e-05: time = 3.96627933e-04 +# iteration 193: delta_max = 1.60481424e-05: time = 3.76777723e-04 +# iteration 194: delta_max = 1.02247370e-05: time = 3.78478318e-04 +# iteration 195: delta_max = 8.45924884e-06: time = 3.98406759e-04 + # Orthogonalising Cholesky vectors. + # Time to orthogonalise: 0.002225 +nelec: (9, 8) +nbasis: 32 +chol.shape: (195, 1024) diff --git a/executables/DQMC.cpp b/executables/DQMC.cpp index 4907c69e..dd2c0f01 100644 --- a/executables/DQMC.cpp +++ b/executables/DQMC.cpp @@ -13,6 +13,7 @@ #include "ProjectedMF.h" #include "RHF.h" #include "UHF.h" +#include "GHF.h" #include "KSGHF.h" #include "Multislater.h" #include "CCSD.h" @@ -53,15 +54,22 @@ int main(int argc, char *argv[]) //int norbs, nalpha, nbeta; //double ecore; //readIntegralsCholeskyAndInitializeDeterminantStaticVariables(schd.integralsFile, norbs, nalpha, nbeta, ecore, h1, h1Mod, chol); + + Hamiltonian ham = Hamiltonian(schd.integralsFile, schd.soc); + if (commrank == 0) { + if (schd.soc) cout << "Number of orbitals: " << ham.norbs << ", nelec: " << ham.nelec << endl; + else cout << "Number of orbitals: " << ham.norbs << ", nalpha: " << ham.nalpha << ", nbeta: " << ham.nbeta << endl; + } - Hamiltonian ham(schd.integralsFile); - if (commrank == 0) cout << "Number of orbitals: " << ham.norbs << ", nalpha: " << ham.nalpha << ", nbeta: " << ham.nbeta << endl; DQMCWalker walker; - if (ham.nalpha != ham.nbeta) walker = DQMCWalker(false); - if (schd.phaseless) { - if (ham.nalpha == ham.nbeta) walker = DQMCWalker(true, true); - else walker = DQMCWalker(false, true); - } + if (schd.soc) walker = DQMCWalker(false, true, true); + else { + if (ham.nalpha != ham.nbeta) walker = DQMCWalker(false); + if (schd.phaseless) { + if (ham.nalpha == ham.nbeta) walker = DQMCWalker(true, true); + else walker = DQMCWalker(false, true); + } + } //walker = DQMCWalker(false, true); //std::array det; @@ -81,6 +89,9 @@ int main(int argc, char *argv[]) else if (schd.leftWave == "uhf") { waveLeft = new UHF(ham, true); } + else if (schd.leftWave == "ghf") { + waveLeft = new GHF(ham, true); + } else if (schd.leftWave == "ksghf") { if (schd.optimizeOrbs) optimizeProjectedSlater(ham.ecore, ham.h1, ham.chol); @@ -130,6 +141,9 @@ int main(int argc, char *argv[]) if(schd.phaseless) walker = DQMCWalker(false, true); else walker = DQMCWalker(false); } + else if (schd.rightWave == "ghf") { + waveRight = new GHF(ham, false); + } else if (schd.rightWave == "ksghf") { if (commrank == 0) cout << "Not supported yet\n"; exit(0); diff --git a/scripts/QMCUtils.py b/scripts/QMCUtils.py index a0e782c2..f9f95147 100644 --- a/scripts/QMCUtils.py +++ b/scripts/QMCUtils.py @@ -366,6 +366,26 @@ def prepAFQMC(mol, mf, mc=None, chol_cut=1e-5, verbose=False): chol = chol.reshape((chol.shape[0], -1)) write_dqmc(h1e, h1e_mod, chol, sum(nelec), nbasis, enuc, ms=mol.spin, filename='FCIDUMP_chol') +# calculate and write cholesky integrals +def prepAFQMC_soc(mol, mf, soc, chol_cut=1e-5, verbose=False): + mo_coeff = mf.mo_coeff + h1e, chol, nelec, enuc = generate_integrals(mol, mf.get_hcore(), mo_coeff, chol_cut, verbose) + nbasis = h1e.shape[-1] + nelec = mol.nelec + nbasis = h1e.shape[-1] + + mo_coeff_sp = np.block([ [ mo_coeff, np.zeros((nbasis, nbasis)) ] , [ np.zeros((nbasis, nbasis)), mo_coeff ] ]) + h1e = np.block([ [ h1e, np.zeros((nbasis, nbasis)) ] , [ np.zeros((nbasis, nbasis)), h1e ] ]) + h1e = h1e + mo_coeff_sp.T.dot(soc).dot(mo_coeff_sp) + print(f'nelec: {nelec}') + print(f'nbasis: {nbasis}') + print(f'chol.shape: {chol.shape}') + chol = chol.reshape((-1, nbasis, nbasis)) + v0 = 0.5 * np.einsum('nik,njk->ij', chol, chol, optimize='optimal') + h1e_mod = h1e - np.block([ [ v0, np.zeros((nbasis, nbasis)) ] , [ np.zeros((nbasis, nbasis)), v0 ] ]) + chol = chol.reshape((chol.shape[0], -1)) + write_dqmc_soc(h1e, h1e_mod, chol, sum(nelec), nbasis, enuc, filename='FCIDUMP_chol') + # calculate and write cholesky-like integrals given eri's def calculate_write_afqmc_uihf_integrals(ham_ints, norb, nelec, ms = 0, chol_cut = 1e-6, filename = 'FCIDUMP_chol', dm=None): block_eri = np.block([[ ham_ints['eri'][0], ham_ints['eri'][2] ], [ ham_ints['eri'][2].T, ham_ints['eri'][1] ]]) @@ -571,6 +591,17 @@ def write_dqmc(hcore, hcore_mod, chol, nelec, nmo, enuc, ms=0, fh5['chol'] = chol.flatten() fh5['energy_core'] = enuc +def write_dqmc_soc(hcore, hcore_mod, chol, nelec, nmo, enuc, filename='FCIDUMP_chol'): + assert len(chol.shape) == 2 + with h5py.File(filename, 'w') as fh5: + fh5['header'] = np.array([nelec, nmo, chol.shape[0]]) + fh5['hcore_real'] = hcore.real.flatten() + fh5['hcore_imag'] = hcore.imag.flatten() + fh5['hcore_mod_real'] = hcore_mod.real.flatten() + fh5['hcore_mod_imag'] = hcore_mod.imag.flatten() + fh5['chol'] = chol.flatten() + fh5['energy_core'] = enuc + def write_dqmc_uihf(hcore, hcore_mod, chol, nelec, nmo, enuc, ms=0, filename='FCIDUMP_chol'): with h5py.File(filename, 'w') as fh5: @@ -681,13 +712,15 @@ def write_uccsd(singles, doubles, rotation=None, filename='uccsd.h5'): fh5['rotation'] = rotation.flatten() -def write_afqmc_input(numAct = None, numCore = None, left = "rhf", right = "rhf", ndets = 100, excitationLevel = None, seed = None, dt = 0.005, nsteps = 50, nwalk = 50, stochasticIter = 500, orthoSteps = 20, choleskyThreshold = 2.0e-3, rdm = False, fname = 'afqmc.json'): +def write_afqmc_input(numAct = None, numCore = None, soc = None, left = "rhf", right = "rhf", ndets = 100, excitationLevel = None, seed = None, dt = 0.005, nsteps = 50, nwalk = 50, stochasticIter = 500, orthoSteps = 20, choleskyThreshold = 2.0e-3, rdm = False, fname = 'afqmc.json'): system = { } system["integrals"] = "FCIDUMP_chol" if numAct is not None: system["numAct"] = numAct if numCore is not None: system["numCore"] = numCore + if soc is not None: + system["soc"] = soc wavefunction = { } wavefunction["left"] = f"{left}" diff --git a/scripts/prepVMC.py b/scripts/prepVMC.py index 125800f0..c4fc60f5 100644 --- a/scripts/prepVMC.py +++ b/scripts/prepVMC.py @@ -409,6 +409,20 @@ def write_dqmc(hcore, hcore_mod, chol, nelec, nmo, enuc, ms=0, fh5['chol'] = chol.flatten() fh5['energy_core'] = enuc + +# write soc integrals +def write_dqmc_soc(hcore, hcore_mod, chol, nelec, nmo, enuc, filename='FCIDUMP_chol'): + assert len(chol.shape) == 2 + with h5py.File(filename, 'w') as fh5: + fh5['header'] = np.array([nelec, nmo, chol.shape[0]]) + fh5['hcore_real'] = hcore.real.flatten() + fh5['hcore_imag'] = hcore.imag.flatten() + fh5['hcore_mod_real'] = hcore_mod.real.flatten() + fh5['hcore_mod_imag'] = hcore_mod.imag.flatten() + fh5['chol'] = chol.flatten() + fh5['energy_core'] = enuc + + # write ccsd amplitudes def write_ccsd(singles, doubles, rotation=None, filename='ccsd.h5'): doubles = np.transpose(doubles, (0, 2, 1, 3)).reshape((singles.size, singles.size)) diff --git a/test/DQMC/ghf_soc/FCIDUMP_chol b/test/DQMC/ghf_soc/FCIDUMP_chol new file mode 100644 index 00000000..20644226 Binary files /dev/null and b/test/DQMC/ghf_soc/FCIDUMP_chol differ diff --git a/test/DQMC/ghf_soc/afqmc.json b/test/DQMC/ghf_soc/afqmc.json new file mode 100644 index 00000000..b856eda7 --- /dev/null +++ b/test/DQMC/ghf_soc/afqmc.json @@ -0,0 +1,21 @@ +{ + "system": { + "integrals": "FCIDUMP_chol", + "soc": true + }, + "wavefunction": { + "left": "ghf", + "right": "ghf" + }, + "sampling": { + "seed": 4321, + "phaseless": true, + "dt": 0.005, + "nsteps": 50, + "nwalk": 5, + "stochasticIter": 50, + "choleskyThreshold": 0.001, + "orthoSteps": 20 + }, + "print": {} +} diff --git a/test/DQMC/ghf_soc/afqmc.ref b/test/DQMC/ghf_soc/afqmc.ref new file mode 100644 index 00000000..45fee8c1 --- /dev/null +++ b/test/DQMC/ghf_soc/afqmc.ref @@ -0,0 +1,114 @@ +User: +anma2640 +Hostname: +bhpc-c7-u31-21.rc.int.colorado.edu +CPU info: +Architecture: x86_64 +CPU op-mode(s): 32-bit, 64-bit +Byte Order: Little Endian +CPU(s): 36 +On-line CPU(s) list: 0-35 +Thread(s) per core: 1 +Core(s) per socket: 18 +Socket(s): 2 +NUMA node(s): 2 +Vendor ID: GenuineIntel +CPU family: 6 +Model: 85 +Model name: Intel(R) Xeon(R) Gold 6254 CPU @ 3.10GHz +Stepping: 7 +CPU MHz: 3100.000 +Computation started at: +Tue Apr 19 17:33:56 MDT 2022 +git commit: d0990d8b710e46f71aa2fae46d2becc5320edffa, branch: dqmc, compiled at: Tue Apr 19 13:44:52 MDT 2022 + +nproc used: 4 (NB: stochasticIter below is per proc) + +************************************************************** +Input file : +************************************************************** +{ + "system": { + "integrals": "FCIDUMP_chol", + "soc": "true" + }, + "wavefunction": { + "left": "ghf", + "right": "ghf" + }, + "sampling": { + "seed": "4321", + "phaseless": "true", + "dt": "0.005", + "nsteps": "50", + "nwalk": "5", + "stochasticIter": "50", + "choleskyThreshold": "0.001", + "orthoSteps": "20" + }, + "print": "" +} + +Number of orbitals: 32, nelec: 17 +Initial state energy: -152.93842 +Number of Cholesky vectors: 195 +Using GHF RDM for background subtraction + + block propTime eshift weight energy cumulative_energy walltime + 0 0.000e+00 -1.52938e+02 2.00000e+01 -1.529384164e+02 - 2.62e-02 + 1 2.500e-01 -1.53169e+02 2.02316e+01 -1.532320405e+02 - 1.87e-01 + 2 5.000e-01 -1.53179e+02 2.02125e+01 -1.532712523e+02 - 3.45e-01 + 3 7.500e-01 -1.53116e+02 2.01182e+01 -1.532073469e+02 - 4.98e-01 + 4 1.000e+00 -1.53161e+02 2.01427e+01 -1.531992769e+02 - 6.54e-01 + 5 1.250e+00 -1.53017e+02 1.99803e+01 -1.532396050e+02 - 8.10e-01 + 6 1.500e+00 -1.53176e+02 2.01186e+01 -1.532225518e+02 - 9.64e-01 + 7 1.750e+00 -1.53254e+02 2.01810e+01 -1.531774576e+02 - 1.12e+00 + 8 2.000e+00 -1.53077e+02 1.99926e+01 -1.531876098e+02 - 1.27e+00 + 9 2.250e+00 -1.53087e+02 1.99925e+01 -1.531388056e+02 - 1.42e+00 + 10 2.500e+00 -1.53121e+02 2.00223e+01 -1.531669869e+02 - 1.58e+00 + 11 2.750e+00 -1.53559e+02 2.04586e+01 -1.531657489e+02 - 1.73e+00 + 12 3.000e+00 -1.53229e+02 2.01179e+01 -1.531903438e+02 - 1.88e+00 + 13 3.250e+00 -1.53135e+02 2.00149e+01 -1.531667844e+02 - 2.04e+00 + 14 3.500e+00 -1.53173e+02 2.00486e+01 -1.532445238e+02 - 2.20e+00 + 15 3.750e+00 -1.53295e+02 2.01591e+01 -1.533224381e+02 - 2.35e+00 + 16 4.000e+00 -1.53216e+02 2.00608e+01 -1.532436037e+02 - 2.50e+00 + 17 4.250e+00 -1.53066e+02 1.99024e+01 -1.531626617e+02 - 2.66e+00 + 18 4.500e+00 -1.52815e+02 1.96540e+01 -1.532095162e+02 - 2.81e+00 + 19 4.750e+00 -1.53429e+02 2.02624e+01 -1.532160456e+02 - 2.96e+00 + 20 5.000e+00 -1.53079e+02 1.99058e+01 -1.532231987e+02 - 3.11e+00 + 21 5.250e+00 -1.53082e+02 1.99039e+01 -1.531855899e+02 - 3.27e+00 + 22 5.500e+00 -1.53129e+02 1.99506e+01 -1.531797165e+02 - 3.43e+00 + 23 5.750e+00 -1.53170e+02 1.99912e+01 -1.531986923e+02 - 3.58e+00 + 24 6.000e+00 -1.53303e+02 2.01221e+01 -1.532120185e+02 - 3.74e+00 + 25 6.250e+00 -1.53265e+02 2.00811e+01 -1.532275184e+02 - 3.90e+00 + 26 6.500e+00 -1.53034e+02 1.98465e+01 -1.531431433e+02 - 4.06e+00 + 27 6.750e+00 -1.53287e+02 2.01039e+01 -1.532012375e+02 - 4.21e+00 + 28 7.000e+00 -1.52914e+02 1.97303e+01 -1.531939443e+02 - 4.37e+00 + 29 7.250e+00 -1.53383e+02 2.01971e+01 -1.532559897e+02 - 4.52e+00 + 30 7.500e+00 -1.53198e+02 2.00049e+01 -1.531289634e+02 - 4.68e+00 + 31 7.750e+00 -1.53321e+02 2.01343e+01 -1.532168249e+02 - 4.84e+00 + 32 8.000e+00 -1.53340e+02 2.01511e+01 -1.532950894e+02 - 4.99e+00 + 33 8.250e+00 -1.53129e+02 1.99284e+01 -1.532969961e+02 - 5.15e+00 + 34 8.500e+00 -1.53160e+02 1.99496e+01 -1.532096244e+02 - 5.31e+00 + 35 8.750e+00 -1.53294e+02 2.00842e+01 -1.531718897e+02 - 5.46e+00 + 36 9.000e+00 -1.53290e+02 2.00843e+01 -1.532282671e+02 - 5.62e+00 + 37 9.250e+00 -1.52969e+02 1.97623e+01 -1.532305774e+02 - 5.77e+00 + 38 9.500e+00 -1.53224e+02 2.00130e+01 -1.532694444e+02 - 5.93e+00 + 39 9.750e+00 -1.53460e+02 2.02448e+01 -1.532487465e+02 - 6.09e+00 + 40 1.000e+01 -1.53249e+02 2.00292e+01 -1.532564904e+02 -1.532564904e+02 6.25e+00 + 41 1.025e+01 -1.53303e+02 2.00796e+01 -1.531494776e+02 -1.532029167e+02 6.40e+00 + 42 1.050e+01 -1.53123e+02 1.99076e+01 -1.531605556e+02 -1.531888654e+02 6.56e+00 + 43 1.075e+01 -1.53336e+02 2.01258e+01 -1.532441179e+02 -1.532027408e+02 6.72e+00 + 44 1.100e+01 -1.53175e+02 1.99609e+01 -1.532935625e+02 -1.532208509e+02 6.87e+00 + 45 1.125e+01 -1.53263e+02 2.00407e+01 -1.532852303e+02 -1.532315898e+02 7.03e+00 + 46 1.150e+01 -1.53074e+02 1.98467e+01 -1.532406721e+02 -1.532328774e+02 7.19e+00 + 47 1.175e+01 -1.53246e+02 2.00167e+01 -1.533137526e+02 -1.532429948e+02 7.34e+00 + 48 1.200e+01 -1.53328e+02 2.00906e+01 -1.532223615e+02 -1.532406931e+02 7.50e+00 + 49 1.225e+01 -1.53106e+02 1.98701e+01 -1.533379637e+02 -1.532503585e+02 7.66e+00 + +Propagation time: 6.9570725 s +Energy evaluation time: 0.67865086 s + +Number of large deviations: 0 + +Total calculation time: 7.8553782 s diff --git a/test/DQMC/ghf_soc/br.py b/test/DQMC/ghf_soc/br.py new file mode 100644 index 00000000..d5fe8325 --- /dev/null +++ b/test/DQMC/ghf_soc/br.py @@ -0,0 +1,55 @@ +#!/usr/bin/env python +import os,sys,numpy +from pyscf import gto, scf, lib, tools, ao2mo, mcscf +import h5py +import QMCUtils +import numpy as np +import scipy.linalg as la + +mol = gto.M(atom = 'Br 0 0 0', basis = 'crenbl', ecp = 'crenbl', symmetry=1, spin = 1) +mf = scf.ROHF(mol) +mf.irrep_nelec = {'A1g':(2,2), 'A1u':(1,0), 'E1ux':(1,1), 'E1uy':(1,1), 'E2gx':(1,1), 'E2gy':(1,1), 'E1gx':(1,1), 'E1gy':(1,1)} +mf.level_shift = 0.1 +mf.kernel() +mo_coeff = mf.mo_coeff + +mol.symmetry = 0 +gmf = scf.GHF(mol) +#mf.with_soc = True +s = .5 * lib.PauliMatrices +ecpso = -1j * lib.einsum('sxy,spq->xpyq', s, mol.intor('ECPso')) +hcore = gmf.get_hcore() +hcore = hcore + ecpso.reshape(hcore.shape) +gmf.get_hcore = lambda *args: hcore +norb = mol.nao +ncore = (sum(mol.nelec) - 5)//2 + +# diagonalize soc ham in p space to get initial guess for ghf +porbs = numpy.zeros((2*norb, 6)) +for i in range(3): + porbs[:norb, 2*i] = mo_coeff[:, ncore + i] + porbs[norb:, 2*i+1] = mo_coeff[:, ncore + i] +soc_ham = porbs.T.dot(ecpso.reshape(hcore.shape)).dot(porbs) +soc_e, soc_c = numpy.linalg.eigh(soc_ham) + +soc_orbs = porbs.dot(soc_c) +ghf_coeffs_guess = numpy.zeros((2*norb, sum(mol.nelec))) * 1.j +ghf_coeffs_guess[:norb, :ncore] = mo_coeff[:, :ncore] +ghf_coeffs_guess[norb:, ncore:2*ncore] = mo_coeff[:, :ncore] + +# ground state +for i in range(5): + ghf_coeffs_guess[:, 2*ncore+i] = soc_orbs[:, i] +dm = ghf_coeffs_guess.dot(ghf_coeffs_guess.T.conj()) +gmf.level_shift = 0.2 +gmf.max_cycle = 100 +gmf.kernel(dm0=dm) + +# write ghf coeffs +overlap = gmf.get_ovlp(mol) +basis = la.block_diag(mo_coeff, mo_coeff) +ghfCoeffs = basis.T.dot(overlap).dot(gmf.mo_coeff) +QMCUtils.writeMat(ghfCoeffs, "ghf.txt", True) + +QMCUtils.prepAFQMC_soc(mol, mf, ecpso.reshape(2*norb, 2*norb)) +QMCUtils.write_afqmc_input(seed = 4321, soc=True, left="ghf", right="ghf", nwalk=10, stochasticIter=50, choleskyThreshold=1.e-3, fname="afqmc.json") diff --git a/test/DQMC/ghf_soc/ghf.txt b/test/DQMC/ghf_soc/ghf.txt new file mode 100644 index 00000000..dc7ac233 --- /dev/null +++ b/test/DQMC/ghf_soc/ghf.txt @@ -0,0 +1,64 @@ 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(8.9556429474e-07, 1.0548650440e-06) (-4.7766607698e-05, 2.3084680810e-04) (-1.2068570143e-05, 5.8321123926e-05) (1.3654836660e-06, -6.4149819522e-06) (-1.6854004967e-05, -2.4156832173e-05) (9.5588278279e-05, 1.3612894594e-04) (-1.1982140272e-06, 5.7740637577e-06) (-7.2778976505e-06, -1.0406661896e-05) (1.3999620557e-07, -6.4073266160e-07) (2.6964431882e-08, -2.9215996411e-08) (-9.6393280791e-18, -1.7861937215e-18) (-1.7167770460e-17, 8.7426064426e-18) (-4.5573389998e-17, -2.3046203803e-17) (8.9738310731e-17, 2.5934735628e-17) (-1.9524046171e-17, -1.0662488262e-17) (-5.2340261871e-18, 3.1084391099e-17) (-7.8533388331e-18, 3.2494168600e-17) (2.6571493620e-17, 3.2314771507e-17) (5.1117845509e-17, 2.0225112006e-17) (-2.3648084736e-17, -1.0023913843e-16) (8.7305057017e-18, 5.4167318240e-17) (-2.7333013057e-17, -4.8027480090e-17) (1.3848034091e-09, -9.5813818898e-09) (3.4538058012e-08, -2.2337658715e-08) (2.2908820314e-07, -1.6198224911e-06) (-3.4638905439e-06, 1.6938007944e-05) (-1.7191536670e-06, -2.1887574273e-06) (5.3135729145e-05, -2.5679736505e-04) (3.6426777156e-06, -1.7608153828e-05) (6.4103029007e-07, -2.8550205732e-06) (-1.0442530596e-04, -1.4872382505e-04) (1.3215440768e-06, -6.4058884616e-06) (-2.0254010772e-06, -3.7048394757e-06) (8.2918981865e-06, 1.1817404419e-05) (1.6856368807e-18, -2.7393041165e-17) (-2.0829712895e-17, -3.0070432940e-17) (-3.1393373807e-17, -9.0430892156e-18) (1.5010796162e-17, 1.0046643470e-17) (2.9627230425e-17, 3.1217246597e-17) (-9.3624785650e-18, 3.5393224186e-17) (-9.6314443594e-07, 5.3121716890e-06) (-9.9921537734e-06, 4.8427025622e-05) (-1.1207083307e-06, -9.1487453165e-07) (1.6698031477e-04, -8.0699538257e-04) (-5.4596055454e-06, 2.4677567316e-05) (5.2759249807e-05, -2.5367931209e-04) (-4.7967038512e-06, 3.4834302158e-05) (2.7618198809e-05, 3.9772117271e-05) (-3.5610705908e-04, -5.0720074150e-04) (4.3585300809e-06, -2.1057012966e-05) (2.6059840419e-08, -1.2896698832e-07) (-4.6438857865e-08, 1.0131542517e-07) (7.6948253193e-03, -3.7185246861e-02) (7.4544024865e-04, -3.5833729894e-03) (-1.2787474520e-01, 6.1800955267e-01) (5.5411195429e-05, -4.1713582378e-04) (1.3999687621e-03, -2.4011258783e-03) (-7.0468601723e-03, 2.9814015219e-02) (3.1159518254e-02, 4.5507437003e-02) (6.3617690954e-02, -3.0762051385e-01) (-4.0509121178e-01, -5.7696983707e-01) (4.9517582535e-03, -2.3918456115e-02) diff --git a/test/DQMC/ghf_soc/pyscf.ref b/test/DQMC/ghf_soc/pyscf.ref new file mode 100644 index 00000000..02c41880 --- /dev/null +++ b/test/DQMC/ghf_soc/pyscf.ref @@ -0,0 +1,5 @@ +converged SCF energy = -152.930675140005 +converged SCF energy = -152.938446704798 = 0.75150461 2S+1 = 2.001504 +nelec: (9, 8) +nbasis: 32 +chol.shape: (195, 1024) diff --git a/test/DQMC/ghf_soc/samples.ref b/test/DQMC/ghf_soc/samples.ref new file mode 100644 index 00000000..21f6f0b6 --- /dev/null +++ b/test/DQMC/ghf_soc/samples.ref @@ -0,0 +1,50 @@ +2.0000000e+01 -1.5293841637e+02 +2.0231641e+01 -1.5323204050e+02 +2.0212464e+01 -1.5327125232e+02 +2.0118153e+01 -1.5320734694e+02 +2.0142656e+01 -1.5319927694e+02 +1.9980323e+01 -1.5323960503e+02 +2.0118627e+01 -1.5322255176e+02 +2.0180999e+01 -1.5317745758e+02 +1.9992577e+01 -1.5318760984e+02 +1.9992514e+01 -1.5313880556e+02 +2.0022335e+01 -1.5316698692e+02 +2.0458639e+01 -1.5316574889e+02 +2.0117882e+01 -1.5319034377e+02 +2.0014899e+01 -1.5316678444e+02 +2.0048559e+01 -1.5324452378e+02 +2.0159053e+01 -1.5332243814e+02 +2.0060822e+01 -1.5324360370e+02 +1.9902427e+01 -1.5316266173e+02 +1.9654043e+01 -1.5320951624e+02 +2.0262400e+01 -1.5321604563e+02 +1.9905772e+01 -1.5322319875e+02 +1.9903930e+01 -1.5318558992e+02 +1.9950611e+01 -1.5317971654e+02 +1.9991203e+01 -1.5319869233e+02 +2.0122103e+01 -1.5321201854e+02 +2.0081090e+01 -1.5322751839e+02 +1.9846522e+01 -1.5314314335e+02 +2.0103912e+01 -1.5320123751e+02 +1.9730333e+01 -1.5319394430e+02 +2.0197129e+01 -1.5325598970e+02 +2.0004937e+01 -1.5312896336e+02 +2.0134251e+01 -1.5321682495e+02 +2.0151076e+01 -1.5329508938e+02 +1.9928408e+01 -1.5329699609e+02 +1.9949613e+01 -1.5320962440e+02 +2.0084229e+01 -1.5317188965e+02 +2.0084283e+01 -1.5322826709e+02 +1.9762331e+01 -1.5323057737e+02 +2.0013015e+01 -1.5326944440e+02 +2.0244760e+01 -1.5324874652e+02 +2.0029179e+01 -1.5325649035e+02 +2.0079622e+01 -1.5314947764e+02 +1.9907580e+01 -1.5316055565e+02 +2.0125799e+01 -1.5324411788e+02 +1.9960888e+01 -1.5329356249e+02 +2.0040749e+01 -1.5328523026e+02 +1.9846652e+01 -1.5324067213e+02 +2.0016705e+01 -1.5331375261e+02 +2.0090593e+01 -1.5322236149e+02 +1.9870107e+01 -1.5333796367e+02 diff --git a/test/DQMC/uhf_uhf/h2o.py b/test/DQMC/uhf_uhf/h2o.py index 36c629f7..07dca409 100644 --- a/test/DQMC/uhf_uhf/h2o.py +++ b/test/DQMC/uhf_uhf/h2o.py @@ -24,4 +24,4 @@ QMCUtils.writeMat(uhfCoeffs, "uhf.txt") QMCUtils.prepAFQMC(mol, mf) -QMCUtils.write_afqmc_input(seed = 4321, left="uhf", right="uhf", nwalk=20, stochasticIter=50, choleskyThreshold=1.e-3, fname="afqmc_uhf.json") +QMCUtils.write_afqmc_input(seed = 4321, left="uhf", right="uhf", nwalk=20, stochasticIter=50, choleskyThreshold=1.e-3, fname="afqmc.json") diff --git a/test/runDQMC.sh b/test/runDQMC.sh index 65b4d55a..12ac3a2f 100755 --- a/test/runDQMC.sh +++ b/test/runDQMC.sh @@ -68,3 +68,15 @@ if [ $clean == 1 ] then ../../clean.sh fi + +cd $here/DQMC/ghf_soc +../../clean.sh +printf "...running DQMC/ghf_soc\n" +$MPICOMMAND $DQMCPATH > afqmc.out +python2 ../../testEnergy.py 'afqmc' $tol +if [ $clean == 1 ] +then + ../../clean.sh +fi + +cd $here diff --git a/utils/input.cpp b/utils/input.cpp index 2b9cc399..aa23839f 100644 --- a/utils/input.cpp +++ b/utils/input.cpp @@ -63,6 +63,7 @@ void readInput(string inputFile, schedule& schd, bool print) { schd.integralsFile = input.get("system.integrals", "FCIDUMP"); schd.nciCore = input.get("system.numCore", 0); // TODO: rename these because active spaces are also used without ci schd.nciAct = input.get("system.numAct", -1); + schd.soc = input.get("system.soc", false); //minimal checking for correctness //wavefunction diff --git a/utils/input.h b/utils/input.h index ef8eee5e..88acfab7 100644 --- a/utils/input.h +++ b/utils/input.h @@ -157,6 +157,7 @@ struct schedule { & rightWave & ndets & phaseless + & soc & writeOneRDM // Options related to SC-NEVPT(s): & numSCSamples @@ -387,6 +388,7 @@ struct schedule { std::string rightWave; size_t ndets; bool phaseless; + bool soc; bool writeOneRDM; }; diff --git a/utils/integral.cpp b/utils/integral.cpp index 5047179f..03fdee0c 100644 --- a/utils/integral.cpp +++ b/utils/integral.cpp @@ -703,6 +703,136 @@ void readIntegralsCholeskyAndInitializeDeterminantStaticVariables(string fcidump } +//============================================================================= +void readIntegralsCholeskyAndInitializeDeterminantStaticVariablesSOC(string fcidump, int& norbs, int& nelec, double& ecore, MatrixXcd& h1, MatrixXcd& h1Mod, vector& chol) { +//----------------------------------------------------------------------------- + /*! + Read fcidump file and populate "I1, I2, coreE, nelec, norbs" + NB: I2 assumed to be 8-fold symmetric, irreps not implemented + + :Inputs: + + string fcidump: + Name of the FCIDUMP file + */ +//----------------------------------------------------------------------------- + int nchol; + hid_t file = (-1), dataset_header, dataset_hcore_real, dataset_hcore_imag, dataset_hcoreMod_real, dataset_hcoreMod_imag, dataset_chol, dataset_energy_core ; /* identifiers */ + herr_t status; + + //cout << "Reading integrals\n"; + norbs = -1; + nelec = -1; + nchol = -1; + H5E_BEGIN_TRY { + file = H5Fopen(fcidump.c_str(), H5F_ACC_RDONLY, H5P_DEFAULT); + } H5E_END_TRY + + if (file < 0) { + if (commrank == 0) cout << "FCIDUMP not found!" << endl; + exit(0); + } + + int header[3]; + header[0] = 0; //nelec + header[1] = 0; //norbs + header[2] = 0; //nchol + dataset_header = H5Dopen(file, "/header", H5P_DEFAULT); + status = H5Dread(dataset_header, H5T_NATIVE_INT, H5S_ALL, H5S_ALL, H5P_DEFAULT, header); + I2.ksym = false; + bool startScaling = false; + nelec = header[0]; norbs = header[1]; nchol = header[2]; + if (norbs == -1 || nelec == -1 || nchol == -1) { + std::cout << "could not read the norbs or nelec or nchol" << std::endl; + exit(0); + } + + Determinant::EffDetLen = (norbs) / 64 + 1; + Determinant::norbs = norbs; + Determinant::nalpha = 0; + Determinant::nbeta = 0; + + double *hcore_real = new double[4 * norbs * norbs]; + double *hcore_imag = new double[4 * norbs * norbs]; + double *hcoreMod_real = new double[4 * norbs * norbs]; + double *hcoreMod_imag = new double[4 * norbs * norbs]; + for (int i = 0; i < 2*norbs; i++) { + for (int j = 0; j < 2*norbs; j++) { + hcore_real[i * 2*norbs + j] = 0.; + hcore_imag[i * 2*norbs + j] = 0.; + hcoreMod_real[i * 2*norbs + j] = 0.; + hcoreMod_imag[i * 2*norbs + j] = 0.; + } + } + h1 = MatrixXcd::Zero(2*norbs, 2*norbs); + h1Mod = MatrixXcd::Zero(2*norbs, 2*norbs); + + dataset_hcore_real = H5Dopen(file, "/hcore_real", H5P_DEFAULT); + status = H5Dread(dataset_hcore_real, H5T_NATIVE_DOUBLE, H5S_ALL, H5S_ALL, H5P_DEFAULT, hcore_real); + for (int i = 0; i < 2*norbs; i++) { + for (int j = 0; j < 2*norbs; j++) { + h1(i, j) += hcore_real[i * 2*norbs + j]; + } + } + delete [] hcore_real; + + dataset_hcore_imag = H5Dopen(file, "/hcore_imag", H5P_DEFAULT); + status = H5Dread(dataset_hcore_imag, H5T_NATIVE_DOUBLE, H5S_ALL, H5S_ALL, H5P_DEFAULT, hcore_imag); + for (int i = 0; i < 2*norbs; i++) { + for (int j = 0; j < 2*norbs; j++) { + h1(i, j) += std::complex(0.,1.) * hcore_imag[i * 2*norbs + j]; + } + } + delete [] hcore_imag; + + dataset_hcoreMod_real = H5Dopen(file, "/hcore_mod_real", H5P_DEFAULT); + status = H5Dread(dataset_hcoreMod_real, H5T_NATIVE_DOUBLE, H5S_ALL, H5S_ALL, H5P_DEFAULT, hcoreMod_real); + for (int i = 0; i < 2*norbs; i++) { + for (int j = 0; j < 2*norbs; j++) { + h1Mod(i, j) += hcoreMod_real[i * 2*norbs + j]; + } + } + delete [] hcoreMod_real; + + dataset_hcoreMod_imag = H5Dopen(file, "/hcore_mod_imag", H5P_DEFAULT); + status = H5Dread(dataset_hcoreMod_imag, H5T_NATIVE_DOUBLE, H5S_ALL, H5S_ALL, H5P_DEFAULT, hcoreMod_imag); + for (int i = 0; i < 2*norbs; i++) { + for (int j = 0; j < 2*norbs; j++) { + h1Mod(i, j) += std::complex(0.,1.) * hcoreMod_imag[i * 2*norbs + j]; + } + } + delete [] hcoreMod_imag; + + unsigned int eri_size = nchol * norbs * norbs; + double *eri = new double[eri_size]; + for (unsigned int i = 0; i < eri_size; i++) + eri[i] = 0.; + + dataset_chol = H5Dopen(file, "/chol", H5P_DEFAULT); + status = H5Dread(dataset_chol, H5T_NATIVE_DOUBLE, H5S_ALL, H5S_ALL, H5P_DEFAULT, eri); + for (int n = 0; n < nchol; n++) { + MatrixXd cholMat = MatrixXd::Zero(norbs, norbs); + for (int i = 0; i < norbs; i++) { + for (int j = 0; j < norbs; j++) { + cholMat(i, j) = eri[n * norbs * norbs + i * norbs + j]; + } + } + chol.push_back(cholMat); + } + delete [] eri; + + coreE = 0.; + double energy_core[1]; + energy_core[0] = 0.; + dataset_energy_core = H5Dopen(file, "/energy_core", H5P_DEFAULT); + status = H5Dread(dataset_energy_core, H5T_NATIVE_DOUBLE, H5S_ALL, H5S_ALL, H5P_DEFAULT, energy_core); + coreE = energy_core[0]; + ecore = energy_core[0]; + + status = H5Fclose(file); + //cout << "Finished reading integrals\n"; +} + //============================================================================= int readNorbs(string fcidump) { //----------------------------------------------------------------------------- diff --git a/utils/integral.h b/utils/integral.h index b275db82..429adb6d 100644 --- a/utils/integral.h +++ b/utils/integral.h @@ -290,5 +290,6 @@ void readIntegralsAndInitializeDeterminantStaticVariables(string fcidump); void readIntegralsHDF5AndInitializeDeterminantStaticVariables(string fcidump); void readIntegralsCholeskyAndInitializeDeterminantStaticVariables(string fcidump, int& norbs, int& nalpha, int& nbeta, double& ecore, MatrixXd& h1, MatrixXd& h1Mod, vector& chol); +void readIntegralsCholeskyAndInitializeDeterminantStaticVariablesSOC(string fcidump, int& norbs, int& nelec, double& ecore, MatrixXcd& h1, MatrixXcd& h1Mod, vector& chol); #endif