Home
last modified time | relevance | path

Searched refs:singlet (Results 1 – 25 of 1624) sorted by relevance

12345678910>>...65

/dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp-tutorials/xtp-tutorials-8576616/LAMMPS/KMC_Thiophene/
H A Diqm.jobs24 </singlet>
53 </singlet>
82 </singlet>
111 </singlet>
140 </singlet>
169 </singlet>
198 </singlet>
227 </singlet>
256 </singlet>
285 </singlet>
[all …]
/dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp-tutorials/LAMMPS/KMC_Thiophene/
H A Diqm.jobs24 </singlet>
53 </singlet>
82 </singlet>
111 </singlet>
140 </singlet>
169 </singlet>
198 </singlet>
227 </singlet>
256 </singlet>
285 </singlet>
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QS/regtest-tddfpt-2/
H A DTEST_FILES7 # 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
/dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-tddfpt-2/
H A DTEST_FILES7 # 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
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/fci/
H A D__init__.py55 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))
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QS/regtest-mom-1/
H A DTEST_FILES10 # 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
/dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-mom-1/
H A DTEST_FILES10 # 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
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/grad/
H A Dtdrhf.py32 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 …]
H A Dtdrks.py37 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 …]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/mcscf/test/
H A Dtest_h2o.py70 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)]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/scf/
H A D_response_functions.py28 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:
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/scf/
H A D_response_functions.py29 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:
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QS/regtest-mom-2/
H A DTEST_FILES10 # ground state singlet A1
12 # 4 (alpha) -> 5 (alpha) singlet B1
14 # 3 (alpha) -> 5 (alpha) singlet A1
/dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-mom-2/
H A DTEST_FILES10 # ground state singlet A1
12 # 4 (alpha) -> 5 (alpha) singlet B1
14 # 3 (alpha) -> 5 (alpha) singlet A1
/dports/science/chemps2/CheMPS2-1.8.10/sphinx/
H A Dhandson.rst30 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/lr_tddft/
H A Dtddft_input.F65 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))
H A Dtddft_init.F5 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)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/lr_tddft/
H A Dtddft_input.F65 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))
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/sadbig/
H A Dsadbig.nw37 scf; singlet; rhf; end
99 scf; singlet; rhf; end
129 scf; singlet; rhf; end
190 scf; singlet; rhf; end
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/sadbig/
H A Dsadbig.nw37 scf; singlet; rhf; end
99 scf; singlet; rhf; end
129 scf; singlet; rhf; end
190 scf; singlet; rhf; end
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/tdscf/
H A Dkrhf.py48 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)
/dports/science/py-gpaw/gpaw-21.6.0/gpaw/test/lrtddft/
H A Dtest_1.py80 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],
/dports/science/multiwfn/gMultiwfn-3.4.1-0-14-ge873677/examples/
H A DextP2.gjf1 #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
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/tdscf/test/
H A Dtest_tdrks.py154 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]
H A Dtest_tdrhf.py43 td.singlet = False
56 td.singlet = False

12345678910>>...65