| /dports/science/qmcpack/qmcpack-3.11.0/tests/reference_data/ |
| H A D | scalar_reference_full.dat | 51 …short-C2_pp-msdj_vmc 1 IonIon 6.814189898…
64 …short-H2O_dimer_sep_pp-j3_dmc_la 2 IonIon 17.155636315…
77 …short-H2O_dimer_sep_pp-j3_dmc_tm0 2 IonIon 17.155636315…
90 …short-H2O_dimer_sep_pp-j3_dmc_tm1 2 IonIon 17.155636315…
103 …short-H2O_dimer_sep_pp-j3_dmc_tm3 2 IonIon 17.155636315…
116 …short-LiH_dimer_ae_gms-vmc_hf_noj 0 IonIon 0.995380039…
128 …short-LiH_dimer_ae_qp-vmc_hf_noj 0 IonIon 0.995380119…
139 …short-LiH_dimer_pp-vmc_hf_noj 0 IonIon 0.331793346…
153 …short-LiH_dimer_pp-vmc_hf_sdj_xml 0 IonIon 0.331793372…
167 …short-LiH_solid_1x1x1_pp-arb-dmc-hf_noj 1 IonIon -3.689226823…
[all …]
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| /dports/science/qmcpack/qmcpack-3.11.0/tests/solids/NiO_a4_e48_pp/qmc-ref/ |
| H A D | qmca.out | 10 IonIon = -239.30 +/- 0.00
27 IonIon = -239.30 +/- 0.00
|
| H A D | NiO-fcc-S1-vmc-dmc.s001.scalar.dat | 1 …tential Kinetic LocalECP NonLocalECP IonIon ElecE…
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| /dports/science/qmcpack/qmcpack-3.11.0/tests/molecules/C2_pp/qmc_ref/ |
| H A D | README | 58 IonIon = 6.81 +/- 0.00
80 IonIon = 6.81 +/- 0.00
104 IonIon = 6.81 +/- 0.00
126 IonIon = 6.81 +/- 0.00
|
| /dports/science/qmcpack/qmcpack-3.11.0/tests/molecules/CHN_ae/qmc-ref/ |
| H A D | README | 28 IonIon = 24.03 +/- 0.00
60 IonIon = 24.03 +/- 0.00
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| /dports/science/qmcpack/qmcpack-3.11.0/tests/solids/LiH_solid_1x1x1_pp/qmc-ref/ |
| H A D | md_rc_vmc_LiH-gamma.s001.qmca | 9 IonIon = -3.69 +/- 0.00
|
| H A D | md_cc_vmc_LiH-gamma.s001.qmca | 8 IonIon = -3.69 +/- 0.00
|
| H A D | hf_vmc_dmcnl_ref_LiH-gamma.s001.qmca | 9 IonIon = -3.69 +/- 0.00
|
| H A D | hf_vmc_dmcnl_ref_LiH-x.s001.qmca | 9 IonIon = -3.69 +/- 0.00
|
| H A D | hf_vmc_dmc_ref_LiH-x.s001.qmca | 9 IonIon = -3.69 +/- 0.00
|
| H A D | hf_vmc_dmcnl_ref_LiH-arb.s001.qmca | 9 IonIon = -3.69 +/- 0.00
|
| H A D | hf_vmc_dmc_ref_LiH-arb.s001.qmca | 9 IonIon = -3.69 +/- 0.00
|
| H A D | hf_vmc_dmc_ref_LiH-gamma.s001.qmca | 9 IonIon = -3.69 +/- 0.00
|
| /dports/science/qmcpack/qmcpack-3.11.0/tests/solids/diamondC_2x1x1-Gaussian_pp/qmc-ref/ |
| H A D | qmc_ref_long_vmc_dmc.s000.scalar.dat | 1 …ergy_sq LocalPotential Kinetic ElecElec IonIon Local…
|
| /dports/science/qmcpack/qmcpack-3.11.0/tests/solids/diamondC_2x1x1-Gaussian_pp_kpts/qmc-ref/ |
| H A D | qmc_ref_long_vmc_dmc.s000.scalar.dat | 1 …ergy_sq LocalPotential Kinetic ElecElec IonIon Local…
|
| /dports/science/qmcpack/qmcpack-3.11.0/tests/molecules/C4_ae/qmc_ref/ |
| H A D | det_qmc_short-SD-C4_AE_Mol_QP.s000.scalar.dat | 1 …ergy_sq LocalPotential Kinetic ElecElec IonIon IonEl…
|
| H A D | det_qmc_short-MD-C4_AE_Mol_Excited_QP.s000.scalar.dat | 1 …ergy_sq LocalPotential Kinetic ElecElec IonIon IonEl…
|
| H A D | det_qmc_short-MD-C4_AE_Mol_Ground_QP.s000.scalar.dat | 1 …ergy_sq LocalPotential Kinetic ElecElec IonIon IonEl…
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| /dports/science/qmcpack/qmcpack-3.11.0/examples/attic/sc12_qmc/hydrogen/ |
| H A D | ref.analysis.out | 28 IonIon = -188.5283757 +/- 0.0000013
|
| H A D | ref.s000.scalar.dat | 1 …tential Kinetic ElecElec IonElec IonIon Block…
|
| /dports/science/qmcpack/qmcpack-3.11.0/examples/attic/sc12_qmc/gr3x3x1/ |
| H A D | ref.analysis.out | 25 IonIon = -152.339333 +/- 0.000014
|
| H A D | ref.s000.scalar.dat | 1 …ergy_sq LocalPotential Kinetic ElecElec IonIon Local…
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| /dports/science/qmcpack/qmcpack-3.11.0/examples/attic/sc12_qmc/gr4x4x1/ |
| H A D | ref.analysis.out | 25 IonIon = -270.8254360 +/- 0.0000023
|
| /dports/science/qmcpack/qmcpack-3.11.0/examples/attic/sc12_qmc/water/ |
| H A D | ref.analysis.out | 26 IonIon = -65.01026530 +/- 0.00000000
|
| /dports/science/qmcpack/qmcpack-3.11.0/doxygen/dev/ |
| H A D | validation.dox | 58 between pwscf and qmcpack. In this case IonIon from the vmc output should
103 pwscf and qmcpack. In this case IonIon from the vmc output should be compared
148 quite close to one another. Also it is worth checking that the IonIon
151 IonIon: -3.53966338 Ha
|