diff --git a/tests/integrate/207_NO_KP_OXC/k-1-Vxc.ref b/tests/integrate/207_NO_KP_OXC/k-1-Vxc.ref index 893772aa6f..d39f041ed4 100644 --- a/tests/integrate/207_NO_KP_OXC/k-1-Vxc.ref +++ b/tests/integrate/207_NO_KP_OXC/k-1-Vxc.ref @@ -1,6 +1,6 @@ -6 (-1.0380257,-9.1715914e-18) (1.6950854e-09,-5.8358572e-16) (-7.9459797e-14,2.7480905e-16) (-1.4379632e-13,1.4485964e-16) (-4.9287726e-08,7.9517444e-16) (3.7112802e-10,2.4852013e-13) - (-0.96486687,1.2683964e-15) (-6.1188291e-10,1.9292721e-12) (6.1295176e-10,2.4189565e-13) (-0.11982452,1.2764982e-14) (-1.4630482e-14,3.9609665e-16) - (-1.056769,2.6844846e-16) (-5.86668e-14,6.6949484e-17) (4.4514804e-10,9.9148768e-13) (7.0370707e-09,7.0024915e-11) - (-1.056769,2.6702544e-16) (-1.3573452e-09,1.2431453e-13) (2.4232361e-08,9.7981022e-12) - (-0.65257229,1.1386688e-16) (-1.7908122e-15,-5.9792242e-18) - (-0.6400041,-9.1615084e-18) +6 (-1.0394425,-3.7363449e-16) (3.9703113e-10,8.3455762e-16) (4.4417161e-14,5.5568749e-17) (-2.4341466e-13,4.3883506e-17) (-2.0039369e-09,5.8451215e-16) (1.9596449e-11,6.8294051e-12) + (-0.96326621,1.2640312e-15) (-1.4831543e-09,-4.0086346e-12) (8.370459e-10,-5.1125035e-13) (0.12202161,-5.3763309e-15) (1.7561473e-14,3.428681e-15) + (-1.0644129,2.3743998e-16) (-7.1678774e-15,-2.6869918e-16) (-1.4937099e-09,4.0465037e-12) (2.5345497e-09,8.0997135e-10) + (-1.0644129,2.3735151e-16) (8.1785897e-10,5.1608006e-13) (-7.4156745e-10,-2.3462101e-10) + (-0.65468695,1.1556487e-16) (4.4158931e-15,1.0408529e-15) + (-0.65149008,-4.4004079e-17) diff --git a/tests/integrate/207_NO_KP_OXC/kinetic_out.ref b/tests/integrate/207_NO_KP_OXC/kinetic_out.ref index 70c6a2ba6a..52bcec636f 100644 --- a/tests/integrate/207_NO_KP_OXC/kinetic_out.ref +++ b/tests/integrate/207_NO_KP_OXC/kinetic_out.ref @@ -1,15 +1,15 @@ 2 1 6 -7.5338982275919106e-02 2.0500788809470163e+00 -6.9290936005296899e-01 1.8855030988507920e+01 -6.9290936005302095e-01 1.8855030988509334e+01 -6.9295771489195779e-01 1.8856346791180162e+01 -6.9099816910638534e-01 1.8803024814828817e+01 -6.8997237978555814e-01 1.8775111655407219e+01 -2.1196370472037387e-01 5.7678283067731630e+00 -2.4311138823535741e-01 6.6154002573820518e+00 -6.0355581862793817e-01 1.6423596388789001e+01 -6.0355581862806040e-01 1.6423596388792330e+01 -6.4467362246896842e-01 1.7542469231757597e+01 -7.5610037427593779e-01 2.0574546700170757e+01 +7.5360628562083129e-02 2.0506679066117548e+00 +6.9287220698058305e-01 1.8854020001542612e+01 +6.9287220698057750e-01 1.8854020001542459e+01 +6.9314985795349449e-01 1.8861575272116287e+01 +6.9028764642341500e-01 1.8783690500735531e+01 +6.8994928867395522e-01 1.8774483314025311e+01 +2.1202140024261817e-01 5.7693982824763790e+00 +2.4283946374398946e-01 6.6080008123653400e+00 +6.0350742927314394e-01 1.6422279646893511e+01 +6.0350742927330381e-01 1.6422279646897863e+01 +6.4498868732620107e-01 1.7551042586353439e+01 +7.5610285478687722e-01 2.0574614198336214e+01 diff --git a/tests/integrate/207_NO_KP_OXC/result.ref b/tests/integrate/207_NO_KP_OXC/result.ref index 450eac9de3..bbc89e29b0 100644 --- a/tests/integrate/207_NO_KP_OXC/result.ref +++ b/tests/integrate/207_NO_KP_OXC/result.ref @@ -1,9 +1,9 @@ -etotref -212.6300856413655 -etotperatomref -106.3150428207 +etotref -212.6220609473505 +etotperatomref -106.3110304737 CompareVXC_pass 0 CompareOrbXC_pass 0 CompareOrbKinetic_pass 0 CompareOrbVL_pass 0 CompareOrbVNL_pass 0 CompareOrbVHartree_pass 0 -totaltimeref 22.06 +totaltimeref 13.12 diff --git a/tests/integrate/207_NO_KP_OXC/vhartree_out.ref b/tests/integrate/207_NO_KP_OXC/vhartree_out.ref index ee08f88332..e32f4d8f34 100644 --- a/tests/integrate/207_NO_KP_OXC/vhartree_out.ref +++ b/tests/integrate/207_NO_KP_OXC/vhartree_out.ref @@ -1,15 +1,15 @@ 2 1 6 -1.4113685655409342e-01 3.8405308938886313e+00 -2.5168586236213109e-01 6.8487236683374446e+00 -2.5168586236216250e-01 6.8487236683382990e+00 -2.3818785304408960e-01 6.4814239915725276e+00 -9.6061104054610796e-02 2.6139567426272201e+00 -1.0497474887605052e-01 2.8565094616667657e+00 -1.8354710156875595e-01 4.9945728654396397e+00 -1.0537573740554317e-01 2.8674209193342479e+00 -2.1880380947272768e-01 5.9539571058709440e+00 -2.1880380947281258e-01 5.9539571058732541e+00 -9.8617011618821054e-02 2.6835065554963409e+00 -9.3894268939185510e-02 2.5549941342346769e+00 +1.4112466165742804e-01 3.8401990537262907e+00 +2.5163564025411278e-01 6.8473570546682039e+00 +2.5163564025411655e-01 6.8473570546683060e+00 +2.3821003729805079e-01 6.4820276560920300e+00 +9.6583832464817498e-02 2.6281809123978053e+00 +1.0492875802915166e-01 2.8552579865194256e+00 +1.8356635884948339e-01 4.9950968829313966e+00 +1.0498309602344302e-01 2.8567365991999334e+00 +2.1873498376172118e-01 5.9520842621937646e+00 +2.1873498376183687e-01 5.9520842621969123e+00 +9.8983158673885074e-02 2.6934699280059218e+00 +9.3899408260331163e-02 2.5551339823375425e+00 diff --git a/tests/integrate/207_NO_KP_OXC/vpp_local_out.ref b/tests/integrate/207_NO_KP_OXC/vpp_local_out.ref index 62a0a0771e..74eea36b01 100644 --- a/tests/integrate/207_NO_KP_OXC/vpp_local_out.ref +++ b/tests/integrate/207_NO_KP_OXC/vpp_local_out.ref @@ -1,15 +1,15 @@ 2 1 6 --3.0098788292896494e-01 -8.1903004735817060e+00 --4.6431550238352493e-01 -1.2634673004297040e+01 --4.6431550238366942e-01 -1.2634673004300973e+01 --4.6265884371492372e-01 -1.2589593009228901e+01 --2.5904047415029896e-01 -7.0488529221315490e+00 --2.5489046490776013e-01 -6.9359253772291645e+00 --3.9897177020111796e-01 -1.0856578831763620e+01 --1.9304303478937274e-01 -5.2529704646953981e+00 --3.9905222628974663e-01 -1.0858768154251907e+01 --3.9905222629003950e-01 -1.0858768154259876e+01 --2.9572559706291357e-01 -8.0471063290153779e+00 --2.2291264124345445e-01 -6.0657641542815712e+00 +-3.0101836258858156e-01 -8.1911298676694777e+00 +-4.6425055402880600e-01 -1.2632905668897235e+01 +-4.6425055402883653e-01 -1.2632905668898067e+01 +-4.6307169914994006e-01 -1.2600827381961883e+01 +-2.6013937714472535e-01 -7.0787556066784711e+00 +-2.5486302990834309e-01 -6.9351788325957680e+00 +-3.9905184265146898e-01 -1.0858757714918813e+01 +-1.9159273894286299e-01 -5.2135058900988662e+00 +-3.9895346713212027e-01 -1.0856080779705110e+01 +-3.9895346713250973e-01 -1.0856080779715708e+01 +-2.9660581100861438e-01 -8.0710581792565659e+00 +-2.2304717215673603e-01 -6.0694249282371180e+00 diff --git a/tests/integrate/207_NO_KP_OXC/vpp_nonlocal_out.ref b/tests/integrate/207_NO_KP_OXC/vpp_nonlocal_out.ref index 10553d61e1..43d1b1ece5 100644 --- a/tests/integrate/207_NO_KP_OXC/vpp_nonlocal_out.ref +++ b/tests/integrate/207_NO_KP_OXC/vpp_nonlocal_out.ref @@ -1,15 +1,15 @@ 2 1 6 -2.8613596948111919e-01 7.7861591753946486e+00 -2.2849804473444624e-01 6.2177507804947316e+00 -2.2849804473451799e-01 6.2177507804966838e+00 -2.2695283203968664e-01 6.1757033859534012e+00 -1.9157221661016460e-01 5.2129474487769665e+00 -1.8886548044839890e-01 5.1392933792116402e+00 -3.1324706939237390e-01 8.5238900510753659e+00 -2.1372431018924415e-01 5.8157368393863580e+00 -2.2455517390069851e-01 6.1104597608607722e+00 -2.2455517390081420e-01 6.1104597608639200e+00 -2.3364137951596947e-01 6.3577080999953335e+00 -1.3061189823674019e-01 3.5541320852316391e+00 +2.8613536205720358e-01 7.7861426465419417e+00 +2.2848104040381553e-01 6.2172880689202241e+00 +2.2848104040385026e-01 6.2172880689211691e+00 +2.2710998981794001e-01 6.1799798684919338e+00 +1.9348330177195094e-01 5.2649507439040590e+00 +1.8886683703805932e-01 5.1393302939100991e+00 +3.1324386694132939e-01 8.5238029079118220e+00 +2.1271941813565287e-01 5.7883923237788322e+00 +2.2452501763844440e-01 6.1096391668666952e+00 +2.2452501763860333e-01 6.1096391668710206e+00 +2.3398759639736544e-01 6.3671291446568841e+00 +1.3072279135213710e-01 3.5571496417083783e+00 diff --git a/tests/integrate/207_NO_KP_OXC/vxc_out.ref b/tests/integrate/207_NO_KP_OXC/vxc_out.ref index e21f00d2f8..797050b6f7 100644 --- a/tests/integrate/207_NO_KP_OXC/vxc_out.ref +++ b/tests/integrate/207_NO_KP_OXC/vxc_out.ref @@ -1,15 +1,15 @@ 2 1 6 --5.1230914735474076e-01 -1.3940647083092204e+01 --5.4586414912548942e-01 -1.4853725524056747e+01 --5.4586414912542969e-01 -1.4853725524055122e+01 --5.2184281554508472e-01 -1.4200071503552257e+01 --3.3292737504158443e-01 -9.0594186414970697e+00 --3.3960159355658315e-01 -9.2410334444992319e+00 --5.1961448164761326e-01 -1.4139435427447937e+01 --4.8245729881713090e-01 -1.3128336611203281e+01 --5.3216848113640292e-01 -1.4481047278921190e+01 --5.3216848113629889e-01 -1.4481047278918359e+01 --3.2724521859846717e-01 -8.9047992323894558e+00 --3.2569397421272883e-01 -8.8625877071163526e+00 +-5.1241966263460559e-01 -1.3943654358136657e+01 +-5.4586098339243305e-01 -1.4853639380040919e+01 +-5.4586098339241196e-01 -1.4853639380040345e+01 +-5.2166040137040381e-01 -1.4195107759209002e+01 +-3.3409473287713004e-01 -9.0911840778338053e+00 +-3.3961143930774479e-01 -9.2413013611330097e+00 +-5.1972127113784583e-01 -1.4142341318555294e+01 +-4.8163310485213451e-01 -1.3105909142840954e+01 +-5.3220647068527449e-01 -1.4482081027579396e+01 +-5.3220647068497240e-01 -1.4482081027571175e+01 +-3.2734347697981392e-01 -8.9074729801146013e+00 +-3.2574503984024938e-01 -8.8639772741288034e+00 diff --git a/tests/integrate/281_NO_KP_HSE/result.ref b/tests/integrate/281_NO_KP_HSE/result.ref index 09d93d39bf..f3da6aaf21 100644 --- a/tests/integrate/281_NO_KP_HSE/result.ref +++ b/tests/integrate/281_NO_KP_HSE/result.ref @@ -1,5 +1,5 @@ -etotref -205.1553398987854848 -etotperatomref -102.5776699494 -totalforceref 6.064356 -totalstressref 4166.698320 -totaltimeref 29.87 +etotref -205.1574474096462097 +etotperatomref -102.5787237048 +totalforceref 6.063234 +totalstressref 2214.189951 +totaltimeref 17.99 diff --git a/tests/integrate/282_NO_KP_HSE_complex/result.ref b/tests/integrate/282_NO_KP_HSE_complex/result.ref index a9e18d498a..63d541f453 100644 --- a/tests/integrate/282_NO_KP_HSE_complex/result.ref +++ b/tests/integrate/282_NO_KP_HSE_complex/result.ref @@ -1,3 +1,3 @@ -etotref -205.1553391476762 -etotperatomref -102.5776695738 -totaltimeref 23.07 +etotref -205.1574466357155 +etotperatomref -102.5787233179 +totaltimeref 13.48 diff --git a/tests/integrate/283_NO_KP_HF/result.ref b/tests/integrate/283_NO_KP_HF/result.ref index 65097884c4..b8b3e479a1 100644 --- a/tests/integrate/283_NO_KP_HF/result.ref +++ b/tests/integrate/283_NO_KP_HF/result.ref @@ -1,3 +1,3 @@ -etotref -188.6759597956508 -etotperatomref -94.3379798978 -totaltimeref 25.89 +etotref -188.6748141469456 +etotperatomref -94.3374070735 +totaltimeref 15.18 diff --git a/tests/integrate/284_NO_KP_PBE0/result.ref b/tests/integrate/284_NO_KP_PBE0/result.ref index ea2a6b3435..1610e1d34f 100644 --- a/tests/integrate/284_NO_KP_PBE0/result.ref +++ b/tests/integrate/284_NO_KP_PBE0/result.ref @@ -1,3 +1,3 @@ -etotref -201.2903112985926 -etotperatomref -100.6451556493 -totaltimeref 25.99 +etotref -201.2902197126152 +etotperatomref -100.6451098563 +totaltimeref 15.11 diff --git a/tests/integrate/285_NO_KP_RE_HSE/result.ref b/tests/integrate/285_NO_KP_RE_HSE/result.ref index 4d8fc59294..e09444967f 100644 --- a/tests/integrate/285_NO_KP_RE_HSE/result.ref +++ b/tests/integrate/285_NO_KP_RE_HSE/result.ref @@ -1,3 +1,3 @@ -etotref -200.8932068051380 -etotperatomref -100.4466034026 -totaltimeref 34.92 +etotref -200.8969758707964 +etotperatomref -100.4484879354 +totaltimeref 19.17 diff --git a/tests/integrate/286_NO_KP_CR_HSE/result.ref b/tests/integrate/286_NO_KP_CR_HSE/result.ref index 105586c6b3..ac87557ad1 100644 --- a/tests/integrate/286_NO_KP_CR_HSE/result.ref +++ b/tests/integrate/286_NO_KP_CR_HSE/result.ref @@ -1,3 +1,3 @@ -etotref -192.6607044544250869 -etotperatomref -96.3303522272 -totaltimeref 33.73 +etotref -196.7590796477498429 +etotperatomref -98.3795398239 +totaltimeref 25.24