/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/test/ |
H A D | test_numint_uniform_grid.py | 10 from pyscf.pbc.dft.multigrid import eval_mat, eval_rho 77 out = eval_mat(pcell, vxc[0], hermi=0, kpts=kpts) 81 out = eval_mat(pcell, vxc[0], hermi=1, kpts=kpts) 103 out = eval_mat(pcell, w, hermi=0, kpts=kpts) 107 out = eval_mat(pcell, w, hermi=1, kpts=kpts) 141 out = eval_mat(pcell, w, hermi=0, kpts=kpts) 145 out = eval_mat(pcell, w, hermi=1, kpts=kpts) 153 out = eval_mat(pcell, vxc[0], hermi=0) 157 out = eval_mat(pcell, vxc[0], hermi=1) 173 out = eval_mat(pcell, vxc[0]) [all …]
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/dft/ |
H A D | numint.py | 24 from pyscf.dft.numint import eval_mat, _dot_ao_ao, _dot_ao_dm 340 vmat[i] += ni.eval_mat(cell, ao_k1, weight, rho, vxc, 354 vmat[i] += ni.eval_mat(cell, ao_k1, weight, rho, vxc, 370 vmat[i] += ni.eval_mat(cell, ao_k1, weight, rho, vxc, 453 vmata[i] += ni.eval_mat(cell, ao_k1, weight, rho_a, vrho[:,0], 476 vmata[i] += ni.eval_mat(cell, ao_k1, weight, (rho_a,rho_b), 479 vmatb[i] += ni.eval_mat(cell, ao_k1, weight, (rho_b,rho_a), 988 def eval_mat(self, cell, ao, weight, rho, vxc, member in NumInt 999 mat[k] = eval_mat(cell, ao[k], weight, rho, vxc, 1152 def eval_mat(self, cell, ao_kpts, weight, rho, vxc, member in KNumInt [all …]
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H A D | multigrid.py | 65 def eval_mat(cell, weights, shls_slice=None, comp=1, hermi=0, function 828 vp = eval_mat(t_cell, vR, shls_slice, 1, 0, 'LDA', kpts) 833 vpI = eval_mat(t_cell, vI, shls_slice, 1, 0, 'LDA', kpts) 907 v = eval_mat(t_cell, wv, shls_slice, 1, 0, 'GGA', kpts) 915 v = eval_mat(t_cell, wv, shls_slice, 1, 0, 'GGA', kpts)#, offset, submesh)
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/dft/test/ |
H A D | test_numint.py | 114 mat1 = numint.eval_mat(cell, ao1, grids.weights, rho, vrho) 247 mat1 = numint.eval_mat(cell, ao[0], weight, rho, vxc, xctype='LDA') 256 mat1 = numint.eval_mat(cell, ao, weight, rho, vxc, xctype='GGA') 259 mat1 = numint.eval_mat(cell, ao, weight, rho, vxc, xctype='MGGA') 262 mat1 = numint.eval_mat(cell, ao[0], weight, rho, vxc, xctype='LDA')
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/dft/test/ |
H A D | test_numint.py | 159 mat1 = dft.numint.eval_mat(mol, ao[0], weight, rho, vxc[0], xctype='LDA') 162 mat2 = dft.numint.eval_mat(mol, ao[0], weight, rho, [vxc[0]]*2, xctype='LDA', spin=1) 171 mat1 = dft.numint.eval_mat(mol, ao, weight, rho, vxc[:4], xctype='GGA') 176 mat2 = dft.numint.eval_mat(mol, ao, weight, [rho[:4]]*2, vxc_1, xctype='GGA', spin=1) 186 mat1 = dft.numint.eval_mat(mol, ao, weight, rho, vxc, xctype='MGGA') 194 mat2 = dft.numint.eval_mat(mol, ao, weight, [rho]*2, vxc_1, xctype='MGGA', spin=1)
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H A D | test_r_numint.py | 64 mat1 = r_numint.eval_mat(mol, (aoLa[0], aoLb[0]), weight, (rho, m), vxc, xctype='LDA')
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/dports/biology/py-loompy/loompy-3.0.6/loompy/ |
H A D | cell_calling.py | 339 eval_mat = matrix[eval_features, :][:, eval_bcs] 342 obs_loglk = eval_multinomial_loglikelihoods(eval_mat, ambient_profile_p)
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/dports/math/casadi/casadi-3.5.5/casadi/solvers/ |
H A D | scpgen.hpp | 143 void eval_mat(ScpgenMemory* m) const;
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H A D | scpgen.cpp | 817 eval_mat(m); in solve() 965 void Scpgen::eval_mat(ScpgenMemory* m) const { in eval_mat() function in casadi::Scpgen
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | xas_tdp_methods.F | 1336 TYPE(cp_fm_type), POINTER :: eval_mat, gs_coeffs, mo_coeff, work_mat local 1348 NULLIFY (eval_mat_struct, eval_mat, gs_struct, gs_coeffs) 1568 CALL cp_fm_create(eval_mat, eval_mat_struct) 1579 … CALL cp_gemm('T', 'N', ndo_so, ndo_so, nao, 1.0_dp, gs_coeffs, work_mat, 0.0_dp, eval_mat) 1582 CALL cp_fm_get_diag(eval_mat, diag) 1595 … CALL cp_gemm('T', 'N', ndo_so, ndo_so, nao, 1.0_dp, gs_coeffs, work_mat, 0.0_dp, eval_mat) 1597 CALL cp_fm_get_diag(eval_mat, diag) 1607 CALL cp_fm_release(eval_mat)
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | xas_tdp_methods.F | 1340 TYPE(cp_fm_type), POINTER :: eval_mat, gs_coeffs, mo_coeff, work_mat local 1352 NULLIFY (eval_mat_struct, eval_mat, gs_struct, gs_coeffs) 1572 CALL cp_fm_create(eval_mat, eval_mat_struct) 1583 … CALL cp_gemm('T', 'N', ndo_so, ndo_so, nao, 1.0_dp, gs_coeffs, work_mat, 0.0_dp, eval_mat) 1586 CALL cp_fm_get_diag(eval_mat, diag) 1599 … CALL cp_gemm('T', 'N', ndo_so, ndo_so, nao, 1.0_dp, gs_coeffs, work_mat, 0.0_dp, eval_mat) 1601 CALL cp_fm_get_diag(eval_mat, diag) 1611 CALL cp_fm_release(eval_mat)
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/dports/science/py-pyscf/pyscf-2.0.1/doc_legacy/whatsnew/ |
H A D | 1.6.rst | 38 * numint performance (eval_rho, eval_mat)
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/dft/ |
H A D | r_numint.py | 146 def eval_mat(mol, ao, weight, rho, vxc, function
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H A D | numint.py | 413 def eval_mat(mol, ao, weight, rho, vxc, function
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/dports/science/py-pyscf/pyscf-2.0.1/ |
H A D | CHANGELOG | 418 - numint performance (eval_rho, eval_mat)
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/dports/math/casadi/casadi-3.5.5/swig/ |
H A D | doc_merged.i | 57768 %feature("docstring") casadi::Scpgen::eval_mat "
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H A D | doc.i | 72957 %feature("docstring") casadi::Scpgen::eval_mat(ScpgenMemory *m) const "
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