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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/test/
H A Dtest_numint_uniform_grid.py10 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 …]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/dft/
H A Dnumint.py24 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 …]
H A Dmultigrid.py65 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)
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/dft/test/
H A Dtest_numint.py114 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')
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/dft/test/
H A Dtest_numint.py159 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)
H A Dtest_r_numint.py64 mat1 = r_numint.eval_mat(mol, (aoLa[0], aoLb[0]), weight, (rho, m), vxc, xctype='LDA')
/dports/biology/py-loompy/loompy-3.0.6/loompy/
H A Dcell_calling.py339 eval_mat = matrix[eval_features, :][:, eval_bcs]
342 obs_loglk = eval_multinomial_loglikelihoods(eval_mat, ambient_profile_p)
/dports/math/casadi/casadi-3.5.5/casadi/solvers/
H A Dscpgen.hpp143 void eval_mat(ScpgenMemory* m) const;
H A Dscpgen.cpp817 eval_mat(m); in solve()
965 void Scpgen::eval_mat(ScpgenMemory* m) const { in eval_mat() function in casadi::Scpgen
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dxas_tdp_methods.F1336 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)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dxas_tdp_methods.F1340 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)
/dports/science/py-pyscf/pyscf-2.0.1/doc_legacy/whatsnew/
H A D1.6.rst38 * numint performance (eval_rho, eval_mat)
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/dft/
H A Dr_numint.py146 def eval_mat(mol, ao, weight, rho, vxc, function
H A Dnumint.py413 def eval_mat(mol, ao, weight, rho, vxc, function
/dports/science/py-pyscf/pyscf-2.0.1/
H A DCHANGELOG418 - numint performance (eval_rho, eval_mat)
/dports/math/casadi/casadi-3.5.5/swig/
H A Ddoc_merged.i57768 %feature("docstring") casadi::Scpgen::eval_mat "
H A Ddoc.i72957 %feature("docstring") casadi::Scpgen::eval_mat(ScpgenMemory *m) const "