| /dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/mbptr12/ |
| H A D | moindexspace.cc | 88 nmo_.resize(nb); in MOIndexSpace()
127 si.get(nmo_); in MOIndexSpace()
155 so.put(nmo_); in save_data_state()
218 nmo_.resize(nb); in frozen_to_blockinfo()
236 offset += nmo_[b]; in frozen_to_blockinfo()
247 --nmo_[b]; in frozen_to_blockinfo()
253 --nmo_[b]; in frozen_to_blockinfo()
264 for(vector<int>::const_iterator p=nmo_.begin(); p != nmo_.end(); ++p) { in full_coefs_to_coefs()
308 int nb = nmo_.size(); in full_coefs_to_coefs()
336 nmo_.resize(1); in full_coefs_to_coefs()
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| H A D | moindexspace.h | 155 vector<int> nmo_; // Number of MOs in each block variable
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| /dports/science/qmcpack/qmcpack-3.11.0/src/AFQMC/HamiltonianOperations/ |
| H A D | THCOps.hpp | 96 int nmo_, in THCOps() argument
116 NMO(nmo_), in THCOps()
277 int nmo_ = rotPiu.size(0); in getOneBodyPropagatorMatrix() local
690 int nmo_ = Piu.size(0); in getOneBodyPropagatorMatrix() local
695 assert(v.size(1) == nmo_ * nmo_); in getOneBodyPropagatorMatrix()
778 Array_ref<SPComplexType, 2> v_(vsp[iw].origin(), {nw * nmo_, nmo_}); in getOneBodyPropagatorMatrix()
791 Array_ref<SPComplexType, 3> v_(vsp[iw].origin(), {nw, nmo_, nmo_}); in getOneBodyPropagatorMatrix()
843 int nmo_ = Piu.size(0); in getOneBodyPropagatorMatrix() local
967 int nmo_ = int(Piu.size(0)); in getOneBodyPropagatorMatrix() local
1018 assert(G.size(1) == nmo_ * nmo_); in getOneBodyPropagatorMatrix()
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| /dports/science/bagel/bagel-1.2.2/src/multi/casscf/ |
| H A D | casscf.cc | 136 nmo_ = coeff_->mdim(); in common_init()
137 nvirt_ = nmo_ - nocc_; in common_init()
145 const int idel = geom_->nbasis() - nmo_; in common_init()
237 auto vcoeff = coeff_->slice(nocc_, nmo_); in semi_canonical_orb()
248 Matrix trans(nmo_, nmo_); in semi_canonical_orb()
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| H A D | casscf.h | 78 int nmo_; variable
138 int nmo() const { return nmo_; } in nmo()
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| /dports/science/qmcpack/qmcpack-3.11.0/src/AFQMC/Utilities/ |
| H A D | readWfn.cpp | 517 int nmo_ = (walker_type == NONCOLLINEAR ? 2 * NMO : NMO); in read_ph_wavefunction() local
519 nmo_ = 0; // only root reads matrices in read_ph_wavefunction()
524 boost::multi::array<ComplexType, 2> OrbMat({nmo_, nmo_}); in read_ph_wavefunction()
531 read_mat(in, OrbMat, Cstyle, fullMOMat, nmo_, nmo_); in read_ph_wavefunction()
756 int nmo_ = (walker_type == NONCOLLINEAR ? 2 * NMO : NMO); in read_ph_wavefunction_hdf() local
758 nmo_ = 0; // only root reads matrices in read_ph_wavefunction_hdf()
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| /dports/science/qmcpack/qmcpack-3.11.0/src/AFQMC/ |
| H A D | config.h | 329 AFQMCInfo(std::string nm, int nmo_, int naea_, int naeb_) in AFQMCInfo()
331 NMO(nmo_), in AFQMCInfo()
332 NMO_FULL(nmo_), in AFQMCInfo()
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| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/sirius/ |
| H A D | sirstex.F | 465 print *,'nmo ',nmo,nmo_
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| /dports/devel/py-cclib/cclib-1.7.1/doc/sphinx/ |
| H A D | data_notes.rst | 473 …ipvirt=-1`` printing all virtual orbitals (see the `manual <Jaguar manual nmo_>`_ for more informa…
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| /dports/graphics/tachyon/tachyon/scenes/imaps/ |
| H A D | rufbrik.ppm | 5 …���������^aRadT~�p�����������������������vnyxg�����r���ccUiiZa`TpocbaS}}nmo_`bSuwe|}kjjZddUqqaww…
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| /dports/math/gap/gap-4.11.0/grp/ |
| H A D | clasmax.grp | 797 ".nmo_\\X\\ZBb1-lH8lx64A\\MN=ca/t_","/l=uHWb1/X:hyg1k_W+y`,`0D@D*<a"],["9jJHoE_.wHdlf0lj*CI;J4swAlq…
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