/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/h2o_raman_5/ |
H A D | h2o_raman_5.nw | 49 #raman ; low 350 ; high 1700 ; first 8; last 9; freqdone ; saveaoresp ; end 50 #raman ; low 350 ; high 1700 ; freqdone ; saveaoresp ; end 51 #raman ; low 350 ; high 1700 ; freqdone ; end 52 #raman ; low 350 ; high 1700 ; preraman ; end 53 raman 58 task dft raman
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/h2o_raman_5/ |
H A D | h2o_raman_5.nw | 49 #raman ; low 350 ; high 1700 ; first 8; last 9; freqdone ; saveaoresp ; end 50 #raman ; low 350 ; high 1700 ; freqdone ; saveaoresp ; end 51 #raman ; low 350 ; high 1700 ; freqdone ; end 52 #raman ; low 350 ; high 1700 ; preraman ; end 53 raman 58 task dft raman
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/dports/science/quantum-espresso/q-e-qe-6.7.0/LR_Modules/ |
H A D | dynmat_sub.f90 | 167 real(DP), allocatable :: infrared(:), raman(:,:,:) local 205 allocate(raman(3,3,3*nat)) 225 raman(ipol,jpol,nu)=0.0d0 228 raman(ipol,jpol,nu) = raman(ipol,jpol,nu) + & 232 noraman=noraman .and. abs(raman(ipol,jpol,nu)).lt.1.d-12 259 alpha = (raman(1,1,nu) + raman(2,2,nu) + raman(3,3,nu))/3.d0 260 beta2 = ( (raman(1,1,nu) - raman(2,2,nu))**2 + & 261 (raman(1,1,nu) - raman(3,3,nu))**2 + & 262 (raman(2,2,nu) - raman(3,3,nu))**2 + 6.d0 * & 263 (raman(1,2,nu)**2 + raman(1,3,nu)**2 + raman(2,3,nu)**2) )/2.d0 [all …]
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/dports/devel/sgb/sgb-20090810_1/ |
H A D | gb_raman.ch | 2 extern Graph *raman(); 4 extern Graph *raman(long,long,unsigned long,unsigned long); 8 Graph *raman(p,q,type,reduce) 14 Graph *raman(@t\1\1@>
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/dports/devel/sgb/sgb-20090810_1/PROTOTYPES/ |
H A D | gb_raman.ch | 2 extern Graph *raman(); 4 extern Graph *raman(long,long,unsigned long,unsigned long); 8 Graph *raman(p,q,type,reduce) 14 Graph *raman(@t\1\1@>
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/Gamma/ |
H A D | cg_readin.f90 | 34 NAMELIST /inputph/ prefix, fildyn, trans, epsil, raman, nmodes, & local 46 raman = .false. 72 CALL mp_bcast(raman,ionode_id,world_comm) 120 IF (raman .and. deltatau<=0.d0) &
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H A D | cgcom.f90 | 41 raman, &! variable
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/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/h2o_raman_4/ |
H A D | h2o_raman_4.nw | 35 raman 40 task dft raman
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/h2o_raman_4/ |
H A D | h2o_raman_4.nw | 35 raman 40 task dft raman
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/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/h2o_raman_1/ |
H A D | h2o_raman_1.nw | 35 raman 44 task dft raman
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/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/h2o_raman_3/ |
H A D | h2o_raman_3.nw | 35 raman 44 task dft raman
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/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/h2o_raman_2/ |
H A D | h2o_raman_2.nw | 35 raman 44 task dft raman
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/h2o_raman_2/ |
H A D | h2o_raman_2.nw | 35 raman 44 task dft raman
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/h2o_raman_3/ |
H A D | h2o_raman_3.nw | 35 raman 44 task dft raman
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/h2o_raman_1/ |
H A D | h2o_raman_1.nw | 35 raman 44 task dft raman
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/dports/science/py-abipy/abipy-0.9.0/docs/api/ |
H A D | dfpt_api.rst | 104 :mod:`raman` Module 107 .. automodule:: abipy.dfpt.raman
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/dports/science/py-ase/ase-3.22.0/ase/test/vibrations/ |
H A D | test_bond_polarizability_raman.py | 5 from ase.vibrations.raman import StaticRamanCalculator 6 from ase.vibrations.raman import StaticRamanPhononsCalculator
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/property/ |
H A D | GNUmakefile | 71 raman.o \ 90 aoresponse_driver.F raman.F hnd_efgmap_z4.F hnd_gshift_zora.F \
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/property/ |
H A D | GNUmakefile | 71 raman.o \ 90 aoresponse_driver.F raman.F hnd_efgmap_z4.F hnd_gshift_zora.F \
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/dports/science/multiwfn/gMultiwfn-3.4.1-0-14-ge873677/examples/spectra/ |
H A D | 2-methyloxirane_Pre-resonance_Raman.gjf | 1 # b3lyp/6-31g(d) cphf=rdfreq freq=raman
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/dports/science/py-ase/ase-3.22.0/ase/test/calculator/siesta/lrtddft/ |
H A D | test_siesta_raman.py | 3 from ase.vibrations.raman import StaticRamanCalculator
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/dports/science/py-abipy/abipy-0.9.0/abipy/dfpt/tests/ |
H A D | test_raman.py | 5 from abipy.dfpt.raman import Raman
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/dports/devel/py-cclib/cclib-1.7.1/data/Gaussian/basicGaussian09/ |
H A D | dvb_raman.gjf | 4 #p rb3lyp/sto-3g freq=raman
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/dports/devel/py-cclib/cclib-1.7.1/data/Gaussian/basicGaussian16/ |
H A D | dvb_raman.gjf | 4 #p rb3lyp/sto-3g freq=raman
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/dports/lang/php73/php-7.3.33/ext/standard/tests/file/windows_links/ |
H A D | bug48746_3.phpt | 4 Venkat Raman Don (don.raman@microsoft.com)
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