/dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/ |
H A D | iqm.jobs | 24 </singlet> 53 </singlet> 82 </singlet> 111 </singlet> 140 </singlet> 169 </singlet> 198 </singlet> 227 </singlet> 256 </singlet> 285 </singlet> [all …]
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/dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp-tutorials/LAMMPS/KMC_Thiophene/ |
H A D | iqm.jobs | 24 </singlet> 53 </singlet> 82 </singlet> 111 </singlet> 140 </singlet> 169 </singlet> 198 </singlet> 227 </singlet> 256 </singlet> 285 </singlet> [all …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QS/regtest-tddfpt-2/ |
H A D | TEST_FILES | 7 # Compute the lowest 3 singlet and triplet excited states of a formaldehyde molecule at PBE / aug-T… 8 # Reference TDDFT singlet excitation energies (in eV): 3.85, 5.85, 6.60 12 # Compute the lowest 3 singlet and triplet excited states of a formaldehyde molecule at PBE0 / aug-… 13 # Reference TDDFT singlet excitation energies (in eV): 3.90, 6.68, 7.50 17 # Compute the lowest 2 singlet excited states of a formaldehyde molecule at PBE0 / aug-TZV2P-GTH le… 22 # Reference TDDFT singlet excitation energies (in eV): 3.87, 6.70
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/dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-tddfpt-2/ |
H A D | TEST_FILES | 7 # Compute the lowest 3 singlet and triplet excited states of a formaldehyde molecule at PBE / aug-T… 8 # Reference TDDFT singlet excitation energies (in eV): 3.85, 5.85, 6.60 12 # Compute the lowest 3 singlet and triplet excited states of a formaldehyde molecule at PBE0 / aug-… 13 # Reference TDDFT singlet excitation energies (in eV): 3.90, 6.68, 7.50 17 # Compute the lowest 2 singlet excited states of a formaldehyde molecule at PBE0 / aug-TZV2P-GTH le… 22 # Reference TDDFT singlet excitation energies (in eV): 3.87, 6.70
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/fci/ |
H A D | __init__.py | 55 def solver(mol=None, singlet=False, symm=None): argument 59 if singlet: 64 if singlet: 74 def FCI(mol_or_mf, mo=None, singlet=False): argument 110 fcisolver = solver(mol, singlet=(singlet and mol.spin==0))
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QS/regtest-mom-1/ |
H A D | TEST_FILES | 10 # ground state singlet A1 12 # 4 (alpha) -> 5 (alpha) singlet B1 14 # 3 (alpha) -> 5 (alpha) singlet A1 16 # 4 (alpha) -> 6 (alpha) singlet A2
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/dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-mom-1/ |
H A D | TEST_FILES | 10 # ground state singlet A1 12 # 4 (alpha) -> 5 (alpha) singlet B1 14 # 3 (alpha) -> 5 (alpha) singlet A1 16 # 4 (alpha) -> 6 (alpha) singlet A2
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/grad/ |
H A D | tdrhf.py | 32 def grad_elec(td_grad, x_y, singlet=True, atmlst=None, argument 71 if singlet: 84 vresp = mf.gen_response(singlet=None, hermi=1) 129 if singlet: 254 def grad_elec(self, xy, singlet, atmlst=None): argument 255 return grad_elec(self, xy, singlet, atmlst, self.max_memory, self.verbose) 257 def kernel(self, xy=None, state=None, singlet=None, atmlst=None): argument 276 if singlet is None: singlet = self.base.singlet 287 de = self.grad_elec(xy, singlet, atmlst) 364 td.singlet = False [all …]
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H A D | tdrks.py | 37 def grad_elec(td_grad, x_y, singlet=True, atmlst=None, argument 95 if singlet: 110 if singlet: 120 vresp = mf.gen_response(singlet=None, hermi=1) 170 if singlet: 178 if singlet: 260 if singlet: 292 if singlet: 336 def grad_elec(self, xy, singlet, atmlst=None): argument 408 td.singlet = False [all …]
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/mcscf/test/ |
H A D | test_h2o.py | 70 fcisolvers = [fci.solver (mol, singlet=not(bool(i)), symm=False) for i in range (2)] 79 fcisolvers = [fci.solver (mol, singlet=not(bool(i)), symm=False) for i in range (2)] 88 fcisolvers = [fci.solver (molsym, symm=True, singlet=False) for i in range (2)] 98 fcisolvers = [fci.solver (molsym, symm=True, singlet=False) for i in range (2)] 108 fcisolvers = [fci.solver (molsym, singlet = not(bool(i%2))) for i in range (4)] 118 fcisolvers = [fci.solver (molsym, singlet = not(bool(i%2))) for i in range (4)]
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/scf/ |
H A D | _response_functions.py | 28 singlet=None, hermi=0, max_memory=None): argument 47 return multigrid._gen_rhf_response(mf, dm0, singlet, hermi) 49 if singlet is None: # for newton solver 66 if singlet is None: # Without specify singlet, general case 84 elif singlet: 118 if (singlet is None or singlet) and hermi != 2:
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/scf/ |
H A D | _response_functions.py | 29 singlet=None, hermi=0, max_memory=None): argument 59 return multigrid._gen_rhf_response(mf, dm0, singlet, hermi) 61 if singlet is None: 74 if singlet is None: 96 elif singlet: 137 if (singlet is None or singlet) and hermi != 2:
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QS/regtest-mom-2/ |
H A D | TEST_FILES | 10 # ground state singlet A1 12 # 4 (alpha) -> 5 (alpha) singlet B1 14 # 3 (alpha) -> 5 (alpha) singlet A1
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/dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-mom-2/ |
H A D | TEST_FILES | 10 # ground state singlet A1 12 # 4 (alpha) -> 5 (alpha) singlet B1 14 # 3 (alpha) -> 5 (alpha) singlet A1
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/dports/science/chemps2/CheMPS2-1.8.10/sphinx/ |
H A D | handson.rst | 30 The goal of this afternoon is to calculate the vertical singlet-triplet gap with DMRG(18, 18)-CASPT… 126 - Target the singlet ground state 228 What is the DMRG-SCF singlet-triplet gap you obtain? Double check with the :ref:`solution <seventh_… 240 $ cp /apps/gent/tutorials/DMRG/CheMPS2_CASSCF.h5.singlet scf_singlet/. 284 How large is the singlet-triplet gap with DMRG-CASPT2 when an IPEA shift of 0.0 and an IMAG shift o… 312 $ cp /apps/gent/tutorials/DMRG/CheMPS2_f4rdm.h5.singlet pt2_singlet/. 313 $ cp /apps/gent/tutorials/DMRG/CheMPS2_MPS0.h5.singlet pt2_singlet/. 463 Difference with :ref:`singlet <fifth_ptr_solution>`: 471 DMRG-SCF singlet-triplet gap 527 Difference with :ref:`singlet <eigth_ptr_solution>`: [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/lr_tddft/ |
H A D | tddft_input.F | 65 logical singlet,triplet 170 if (.not.rtdb_get(rtdb,'tddft:singlet',mt_log,1,singlet)) 171 c singlet=.true. 172 if (.not.rtdb_put(rtdb,'tddft:singlet',mt_log,1,singlet)) 472 singlet=.false. 473 if (.not.rtdb_put(rtdb,'tddft:singlet',mt_log,1,singlet)) 480 singlet=.true. 481 if (.not.rtdb_put(rtdb,'tddft:singlet',mt_log,1,singlet))
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H A D | tddft_init.F | 5 4 tda,singlet,triplet,nroots,maxvecs,tol2e,thresh, 65 logical singlet ! True if singlet excited states 247 if (.not.rtdb_get(rtdb,'tddft:singlet',mt_log,1,singlet)) then 248 singlet=.true. 249 if (.not.rtdb_put(rtdb,'tddft:singlet',mt_log,1,singlet)) 676 if ((singlet).and.(.not.triplet)) write(LuOut,9080) 677 if ((triplet).and.(.not.singlet)) write(LuOut,9090) 678 if ((singlet).and.(triplet)) write(LuOut,9170)
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/lr_tddft/ |
H A D | tddft_input.F | 65 logical singlet,triplet 170 if (.not.rtdb_get(rtdb,'tddft:singlet',mt_log,1,singlet)) 171 c singlet=.true. 172 if (.not.rtdb_put(rtdb,'tddft:singlet',mt_log,1,singlet)) 472 singlet=.false. 473 if (.not.rtdb_put(rtdb,'tddft:singlet',mt_log,1,singlet)) 480 singlet=.true. 481 if (.not.rtdb_put(rtdb,'tddft:singlet',mt_log,1,singlet))
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/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/sadbig/ |
H A D | sadbig.nw | 37 scf; singlet; rhf; end 99 scf; singlet; rhf; end 129 scf; singlet; rhf; end 190 scf; singlet; rhf; end
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/sadbig/ |
H A D | sadbig.nw | 37 scf; singlet; rhf; end 99 scf; singlet; rhf; end 129 scf; singlet; rhf; end 190 scf; singlet; rhf; end
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/tdscf/ |
H A D | krhf.py | 48 singlet = self.singlet 64 vresp = mf.gen_response(singlet=singlet, hermi=0, max_memory=max_memory) 147 singlet = self.singlet 165 vresp = mf.gen_response(singlet=singlet, hermi=0, max_memory=max_memory)
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/dports/science/py-gpaw/gpaw-21.6.0/gpaw/test/lrtddft/ |
H A D | test_1.py | 80 singlet, triplet = lr_vspin.singlets_triplets() 84 singlet.diagonalize() 85 equal(singlet[0].get_energy(), lr_spin[1].get_energy(), precision) 86 equal(singlet[0].get_oscillator_strength()[0],
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/dports/science/multiwfn/gMultiwfn-3.4.1-0-14-ge873677/examples/ |
H A D | extP2.gjf | 1 #p PBE1PBE/6-31+G(d) td(root=1,singlet) scrf(PCM,solvent=ethanol) out=wfn density 3 PBE1PBE/6-31+G(d) td(root=1,singlet) scrf(PCM,solvent=ethanol) out=wfn density
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/tdscf/test/ |
H A D | test_tdrks.py | 154 td.singlet = False 161 td.singlet = False 169 td.singlet = False 178 ftda = rhf.gen_tda_operation(mf, fock, singlet=True)[0] 179 ftdhf = rhf.gen_tdhf_operation(mf, singlet=True)[0] 197 ftda = rhf.gen_tda_operation(mf, singlet=True)[0] 198 ftdhf = rhf.gen_tdhf_operation(mf, singlet=True)[0] 216 ftda = rhf.gen_tda_operation(mf, singlet=None)[0] 217 ftdhf = rhf.gen_tdhf_operation(mf, singlet=True)[0]
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H A D | test_tdrhf.py | 43 td.singlet = False 56 td.singlet = False
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