| /dports/science/chemps2/CheMPS2-1.8.10/sphinx/ |
| H A D | dmrgscf.rst | 55 DIIS section in DMRG-SCF
98 .. [DMRGSCF9] C.D. Sherrill, Programming DIIS, http://vergil.chemistry.gatech.edu/notes/diis/node3.… argument
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| /dports/biology/mopac/mopac7-1.15/fortran/ |
| H A D | diis.f | 52 PRINT=(INDEX(KEYWRD,' DIIS').NE.0) argument
84 C CONSTRUCT THE GDIIS MATRIX argument
87 40 B(I) = 1.D0
113 IF (NDIIS .EQ. MSET) GO TO 140 argument
141 C OUTPUT THE GDIIS MATRIX argument
152 C SCALE DIIS MATRIX BEFORE INVERSION argument
165 C OUTPUT SCALED GDIIS MATRIX argument
176 C INVERT THE GDIIS MATRIX argument
205 WRITE(6,'(10X,''GDIIS COEFFICIENTS'')') argument
213 IF (PRINT) WRITE(6,'(10X,''THE DIIS MATRIX IS ILL CONDITIONED'' argument
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| H A D | linmin.f | 37 LOGICAL PRINT,OKF, HALFE, DIIS local
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| /dports/science/mpqc/mpqc-2.3.1/src/lib/math/optimize/ |
| H A D | diis.cc | 73 DIIS::DIIS(int strt, int ndi, double dmp, int ngr, int ngrdiis) : in DIIS() function in DIIS
86 DIIS::DIIS(StateIn& s) : in DIIS() function in DIIS
134 DIIS::DIIS(const Ref<KeyVal>& keyval): in DIIS() function in DIIS
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| /dports/science/bagel/bagel-1.2.2/src/util/math/ |
| H A D | diis.h | 61 DIIS() { } in DIIS() function
62 …DIIS(const int ndiis) : ndiis_(ndiis), matrix_(std::make_shared<Mat>(ndiis+1, ndiis+1, true)), coe… in DIIS() function
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| /dports/science/ergo/ergo-3.8/source/scf/ |
| H A D | SCF_general.h | 119 DIISManager* DIIS; // Must be initialized by restricted/unrestricted derived class. variable
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| /dports/science/jdftx/jdftx-1.6.0/jdftx/doc/ |
| H A D | references.bib | 3 @article{DIIS, author={G. Kresse and J. Furthm{\"u}ller}, journal={Phys. Rev. B}, volume={54}, page… article
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/ |
| H A D | diis.py | 39 class DIIS(object): class
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| /dports/science/chemps2/CheMPS2-1.8.10/CheMPS2/ |
| H A D | DIIS.cpp | 38 CheMPS2::DIIS::DIIS(const int numVarsParamIn, const int numVarsErrorIn, const int numVecsIn){ in DIIS() function in CheMPS2::DIIS
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| /dports/science/avogadrolibs/avogadrolibs-1.94.0/avogadro/qtplugins/cp2kinput/ |
| H A D | cp2kinputdialog.cpp | 123 DIIS, enumerator
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| /dports/science/py-avogadrolibs/avogadrolibs-1.94.0/avogadro/qtplugins/cp2kinput/ |
| H A D | cp2kinputdialog.cpp | 123 DIIS, enumerator
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| /dports/science/erkale/erkale-8297aefe5aac9dbbb291e04c07661f3cff94a99a/src/ |
| H A D | diis.cpp | 39 DIIS::DIIS(const arma::mat & S_, const arma::mat & Sinvh_, bool usediis_, double diiseps_, double d… in DIIS() function in DIIS
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| /dports/science/helfem/HelFEM-21461e9/src/general/ |
| H A D | diis.cpp | 36 DIIS::DIIS(const arma::mat & S_, const arma::mat & Sinvh_, bool usediis_, double diiseps_, double d… in DIIS() function in DIIS
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| /dports/science/erkale-pseudopotentials/erkale-870e772f09631b3dbdd99a18e4f3d4786d684a01/src/ |
| H A D | diis.cpp | 39 DIIS::DIIS(const arma::mat & S_, const arma::mat & Sinvh_, bool usediis_, double diiseps_, double d… in DIIS() function in DIIS
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/scf/ |
| H A D | hf.py | 1392 DIIS = diis.SCF_DIIS variable in SCF
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