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All tests + minor fixes

This commit is contained in:
anbenali 2018-03-28 23:08:51 -05:00
parent f3878f8071
commit e819f3a599
14 changed files with 612 additions and 602 deletions
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22
src/QMCWaveFunctions/Fermion/SlaterDetBuilder.cpp
View File

@ -99,47 +99,34 @@ bool SlaterDetBuilder::put(xmlNodePtr cur)
xmlNodePtr curRoot=cur;
xmlNodePtr BFnode;
bool success=true, FastMSD=true;
std::string cname, tname,H5File;
std::string cname, tname;
std::map<std::string,SPOSetBasePtr> spomap;
bool multiDet=false;
bool ReadFromH5=false;
bool H5ReadOnce=false;
OhmmsAttributeSet H5attrib;
H5attrib.add (H5File, "href");
H5attrib.put(curRoot);
if(H5File!="")
{
ReadFromH5=true;
H5ReadOnce=true;
}
if (myBasisSetFactory == 0)
{//always create one, using singleton and just to access the member functions
myBasisSetFactory = new BasisSetFactory(targetPtcl, targetPsi, ptclPool);
myBasisSetFactory->setReportLevel(ReportLevel);
}
//check the basis set
cur = curRoot->children;
while (cur != NULL)//check the basis set
{
getNodeName(cname,cur);
if (cname == basisset_tag || H5ReadOnce==true )
if (cname == basisset_tag)
{
myBasisSetFactory->createBasisSet(cur,curRoot);
H5ReadOnce=false;
}
else if ( cname == sposet_tag )
{
app_log() << "Creating SPOSet in SlaterDetBuilder::put(xmlNodePtr cur).\n";
std::string spo_name;
OhmmsAttributeSet spoAttrib;
spoAttrib.add (spo_name, "name");
spoAttrib.put(cur);
app_log() << "spo_name = " << spo_name << std::endl;
SPOSetBasePtr spo=NULL;
spo = myBasisSetFactory->createSPOSet(cur);
SPOSetBasePtr spo = myBasisSetFactory->createSPOSet(cur);
//spo->put(cur, spomap);
if (spomap.find(spo_name) != spomap.end())
{
@ -438,6 +425,7 @@ bool SlaterDetBuilder::put(xmlNodePtr cur)
return success;
}
/** process determiment element
*
* determinant has

6
src/QMCWaveFunctions/lcao/SoaLocalizedBasisSet.h
View File

@ -93,10 +93,8 @@ struct SoaLocalizedBasisSet: public RealBasisSetBase<typename COT::value_type>
*/
void setPBCImages(std::vector<int> PBCImages)
{
for(int c=0; c<NumCenters; c++)
{
LOBasisSet[IonID[c]]->setPBCImages(PBCImages);
}
for(int i=0; i<LOBasisSet.size(); ++i)
LOBasisSet[i]->setPBCImages(PBCImages);
}
/** set BasisSetSize and allocate mVGL container

2
tests/solids/diamondC_1x1x1-Gaussian_pp/CMakeLists.txt
View File

@ -8,7 +8,7 @@ IF(ENABLE_SOA)
LIST(APPEND DIAMOND_SCALARS "kinetic" "11.5141 0.078")
LIST(APPEND DIAMOND_SCALARS "potential" "-22.0098 0.079")
LIST(APPEND DIAMOND_SCALARS "eeenergy" "-2.68563 0.018")
LIST(APPEND DIAMOND_SCALARS "ionion" "-12.77566738 0.00")
LIST(APPEND DIAMOND_SCALARS "ionion" "-12.77566 0.0001")
LIST(APPEND DIAMOND_SCALARS "localecp" "-7.2031 0.090")
LIST(APPEND DIAMOND_SCALARS "nonlocalecp" "0.65461 0.024")
LIST(APPEND DIAMOND_SCALARS "samples" "16000 0.0")

40
tests/solids/diamondC_2x1x1-Gaussian_pp/CMakeLists.txt
View File

@ -1,14 +1,15 @@
# Reference VMC run in qmc-ref "-21.70152 +/- 0.00042"
IF(ENABLE_SOA)
LIST(APPEND DIAMOND_SCALARS "totenergy" "-21.702829 0.017")
LIST(APPEND DIAMOND_SCALARS "kinetic" "20.706 0.067")
LIST(APPEND DIAMOND_SCALARS "potential" "-42.409 0.067")
LIST(APPEND DIAMOND_SCALARS "eeenergy" "-5.361 0.021")
LIST(APPEND DIAMOND_SCALARS "ionion" "-25.55 0.00")
LIST(APPEND DIAMOND_SCALARS "localecp" "-13.244 0.079")
LIST(APPEND DIAMOND_SCALARS "nonlocalecp" "1.748 0.045")
LIST(APPEND DIAMOND_SCALARS "samples" "6880 0.0")
LIST(APPEND DIAMOND_SCALARS "totenergy" "-21.70152 0.015")
LIST(APPEND DIAMOND_SCALARS "kinetic" "20.6385 0.16 ")
LIST(APPEND DIAMOND_SCALARS "potential" "-42.3400 0.19")
LIST(APPEND DIAMOND_SCALARS "eeenergy" "-5.33913 0.034")
LIST(APPEND DIAMOND_SCALARS "ionion" "-25.551326 0.0001")
LIST(APPEND DIAMOND_SCALARS "localecp" "-13.1852 0.20")
LIST(APPEND DIAMOND_SCALARS "nonlocalecp" "1.7356 0.05")
LIST(APPEND DIAMOND_SCALARS "samples" "8000 0.0")
# LIST(APPEND DIAMOND_SCALARS "flux" "0.0 0.4")
QMC_RUN_AND_CHECK(short-diamondC_2x1x1_pp-vmc_gaussian_sdj
@ -20,24 +21,13 @@ IF(ENABLE_SOA)
0 DIAMOND_SCALARS # VMC
)
# Reference DMC run in qmc-ref "-21.845935 +/- 0.003098"
LIST(APPEND DIAMOND_DMC_SCALARS "totenergy" "-21.807657 0.095185")
QMC_RUN_AND_CHECK(short-diamondC_2x1x1_pp-dmc_gaussian_sdj
"${CMAKE_SOURCE_DIR}/tests/solids/diamondC_2x1x1-Gaussian_pp"
qmc_short_vmc_dmc
qmc_short_vmc_dmc.in.xml
1 16
TRUE
1 DIAMOND_DMC_SCALARS # DMC
)
#
# Long tests
#
# Reference DMC run in qmc-ref "-21.701104 +/- 0.000468 "
LIST(APPEND LONG_DIAMOND_SCALARS "totenergy" "-21.701104 0.000468 ")
LIST(APPEND LONG_DIAMOND_SCALARS "samples" "49600 0.0")
# Reference VMC run in qmc-ref "-21.70152 +/- 0.00042"
LIST(APPEND LONG_DIAMOND_SCALARS "totenergy" "-21.70152 0.008351")
LIST(APPEND LONG_DIAMOND_SCALARS "samples" "32000 0.0")
QMC_RUN_AND_CHECK(long-diamondC_2x1x1_pp-vmc_gaussian_sdj
"${CMAKE_SOURCE_DIR}/tests/solids/diamondC_2x1x1-Gaussian_pp"
@ -49,8 +39,8 @@ IF(ENABLE_SOA)
)
# Reference DMC run in qmc-ref "-21.845935 +/- 0.003098"
LIST(APPEND LONG_DIAMOND_DMC_SCALARS "totenergy" "-21.845935 0.003098")
# Reference DMC run in qmc-ref "-21.84712 +/- 0.00068"
LIST(APPEND LONG_DIAMOND_DMC_SCALARS "totenergy" "-21.84712 0.009024")
QMC_RUN_AND_CHECK(long-diamondC_2x1x1_pp-dmc_gaussian_sdj
"${CMAKE_SOURCE_DIR}/tests/solids/diamondC_2x1x1-Gaussian_pp"
qmc_long_vmc_dmc

4
tests/solids/diamondC_2x1x1-Gaussian_pp/qmc-ref/qmc_ref_long.in.xml
View File

@ -12,8 +12,8 @@
</hamiltonian>
<qmc method="vmc" move="pbyp">
<parameter name="blocks" > 200 </parameter>
<parameter name="steps" > 20 </parameter>
<parameter name="subSteps" > 10 </parameter>
<parameter name="steps" > 100 </parameter>
<parameter name="subSteps" > 1 </parameter>
<parameter name="timestep" > 0.01 </parameter>
<parameter name="warmupSteps" > 100 </parameter>
</qmc>

121
tests/solids/diamondC_2x1x1-Gaussian_pp/qmc-ref/qmc_ref_long.out
View File

@ -6,15 +6,15 @@
(c) Copyright 2003- QMCPACK developers
Git branch: HEAD
Last git commit: 9eb35e50f00746e30c4c8415cb0fa66a4e89b386-dirty
Last commit date: Sun Mar 25 15:48:57 2018 -0500
Last git commit: b444e24c94f56aed311b5e4f8dc3b55ed0d2996d-dirty
Last commit date: Mon Mar 26 11:12:43 2018 -0500
=====================================================
Global options
MPI Nodes = 256
MPI Nodes per group = 256
MPI Nodes = 100
MPI Nodes per group = 100
MPI Group ID = 0
OMP_NUM_THREADS = 32
OMP_NUM_THREADS = 128
Precision used in this calculation, see definitions in the manual:
Base precision = double
@ -23,14 +23,14 @@
Input XML = qmc_ref_long.in.xml
Project = qmc_ref_long
date = 2018-03-26 02:06:16 UTC
host = Q02-I3-J01.vesta.itd
date = 2018-03-29 00:36:39 UTC
host = nid02784
Random Number
-------------
Offset for the random number seeds based on time: 408
Offset for the random number seeds based on time: 279
Range of prime numbers to use as seeds over processors and threads = 2819-88811
Range of prime numbers to use as seeds over processors and threads = 1823-140813
Lattice
@ -111,7 +111,7 @@
Distance computations use general periodic cell in 3D with corner image checks.
Setting Rmax = 1.9475
Reading BasisSet from HDF5 file:../C_Diamond.h5
Reading BasisSet from HDF5 file:/projects/catalyst/abenali/PBC_Gaussian/tests/diamondC_2x1x1_pp/C_Diamond.h5
<input node="atomicBasisSet" name="bfd-vtz" Morder="pyscf" angular="spherical" elementType="C" normalized="no basisType="Numerical addSign="0" />
AO BasisSet for C
Spherical Harmonics contain (-1)^m factor
@ -217,12 +217,12 @@ eC_9 -0.0254674871 1 1 ON 9
Continuum approximation in k = [35.2028130745,3080.8800360496)
LR Breakup chi^2 = 0.0000000000
PBCAA self-interaction term -12.4660981857
PBCAA total constant -13.7706845046
PBCAA self-interaction term -12.4661743633
PBCAA total constant -13.7707447972
Maximum K shell 58
Number of k vectors 1188
Fixed Coulomb potential for e
e-e Madelung Const. =-0.2295661411
e-e Madelung Const. =-0.2295662133
Vtot =0.0000000000
QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian
QMCHamiltonian::addOperatorType added type coulomb named ElecElec
@ -234,13 +234,13 @@ QMCHamiltonian::addOperatorType added type coulomb named ElecElec
Setting Rmax = 1.9475
Clone CoulombHandler.
PBCAA self-interaction term -49.8643927426
PBCAA total constant -51.1689790616
PBCAA self-interaction term -49.8646974531
PBCAA total constant -51.1692678870
Maximum K shell 58
Number of k vectors 1188
Fixed Coulomb potential for ion0
e-e Madelung Const. =-0.2295661411
Vtot =-25.5513267567
e-e Madelung Const. =-0.2295662133
Vtot =-25.5513270620
QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian
QMCHamiltonian::addOperatorType added type coulomb named IonIon
@ -275,7 +275,7 @@ QMCHamiltonian::addOperatorType added type coulomb named IonIon
-0.4472135955 0.7236067977 -0.5257311121 0.0833333333
Maximum cutoff radius 1.7000000000
Clone CoulombHandler.
Constant of PBCAB 2.6091726380
Constant of PBCAB 2.6091408678
Rcut 1.9474954980
Maximum K shell 58
Number of k vectors 1188
@ -297,7 +297,7 @@ QMCHamiltonian::addOperatorType added type pseudo named PseudoPot
ParticleSetPool::randomize
<init source="ion0" target="e">
</init>
Initialization Execution time = 3.1451 secs
Initialization Execution time = 1.5038 secs
=========================================================
Summary of QMC systems
=========================================================
@ -307,16 +307,16 @@ ParticleSetPool has:
16
u 3.3185179482e+00 1.0663017430e+00 2.8983973659e+00
u 3.1974594597e+00 4.0801488445e+00 5.8327122885e+00
u 2.8053362859e+00 1.3771001052e+00 1.5524409633e+00
u 2.2964585249e+00 2.4287409055e+00 2.3518871714e+00
u 6.6090344101e+00 7.3637391400e+00 5.7638079651e+00
u 7.1578773768e+00 6.2375249494e+00 5.7782656839e+00
u 4.0051324462e+00 4.5612037387e+00 1.7547354179e+00
u 5.9423753383e+00 8.0823104220e+00 4.3789856940e+00
d 6.5461135280e-01 8.3164723936e-01 4.9520983766e-01
d 8.8999621091e-01 2.9142180375e-01 6.9883189261e-01
u 6.7058721142e+00 6.7071580307e+00 1.1671400429e+00
u 9.3959902503e+00 7.2007985211e+00 4.1702777612e+00
u 2.8457722985e+00 1.7507638064e+00 1.8190230087e+00
u 2.3606018546e+00 1.2439136168e+00 2.5322325223e+00
u 6.6634333996e+00 7.1001647949e+00 5.6357770032e+00
u 3.9638010150e+00 6.0085768492e+00 2.6859478375e+00
u 4.0275332931e+00 4.9998506373e+00 2.2309561329e+00
u 7.4089964601e+00 5.3152808965e+00 4.5580432870e+00
d 1.1031720586e+00 3.2389500383e+00 3.7342493995e+00
d 7.1986922250e+00 9.0421036854e+00 3.3736418374e+00
(... and 6 more particle positions ...)
ParticleSet ion0 : 0 4
@ -325,7 +325,7 @@ ParticleSetPool has:
C 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00
C 1.6865805750e+00 1.6865805750e+00 1.6865805750e+00
C 3.3731611500e+00 3.3731611500e+00 8.8536235098e-34
C 3.3731611500e+00 3.3731611500e+00 -8.8536235098e-34
C 5.0597417250e+00 5.0597417250e+00 1.6865805750e+00
Hamiltonian h0
@ -339,22 +339,22 @@ ParticleSetPool has:
Start VMCSingleOMP
File Root qmc_ref_long.s000 append = no
=========================================================
Adding 32 walkers to 0 existing sets
Total number of walkers: 8.1920000000e+03
Total weight: 8.1920000000e+03
Adding 128 walkers to 0 existing sets
Total number of walkers: 1.2800000000e+04
Total weight: 1.2800000000e+04
Resetting Properties of the walkers 1 x 14
<vmc function="put">
qmc_counter=0 my_counter=0
time step = 1.0000000000e-02
blocks = 200
steps = 20
substeps = 10
steps = 100
substeps = 1
current = 0
target samples = 0.0000000000e+00
walkers/mpi = 32
walkers/mpi = 128
stepsbetweensamples = 4020
stepsbetweensamples = 20100
<parameter name="blocks" condition="int">200</parameter>
<parameter name="blocks_between_recompute" condition="int">0</parameter>
<parameter name="check_properties" condition="int">100</parameter>
@ -363,50 +363,63 @@ ParticleSetPool has:
<parameter name="dmcwalkersperthread" condition="real">0.0000000000e+00</parameter>
<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter>
<parameter name="record_configs" condition="int">0</parameter>
<parameter name="record_walkers" condition="int">4020</parameter>
<parameter name="record_walkers" condition="int">20100</parameter>
<parameter name="recordconfigs" condition="int">0</parameter>
<parameter name="recordwalkers" condition="int">4020</parameter>
<parameter name="recordwalkers" condition="int">20100</parameter>
<parameter name="rewind" condition="int">0</parameter>
<parameter name="samples" condition="real">0.0000000000e+00</parameter>
<parameter name="samplesperthread" condition="real">0.0000000000e+00</parameter>
<parameter name="steps" condition="int">20</parameter>
<parameter name="stepsbetweensamples" condition="int">4020</parameter>
<parameter name="steps" condition="int">100</parameter>
<parameter name="stepsbetweensamples" condition="int">20100</parameter>
<parameter name="store_configs" condition="int">0</parameter>
<parameter name="storeconfigs" condition="int">0</parameter>
<parameter name="sub_steps" condition="int">10</parameter>
<parameter name="substeps" condition="int">10</parameter>
<parameter name="sub_steps" condition="int">1</parameter>
<parameter name="substeps" condition="int">1</parameter>
<parameter name="tau" condition="au">1.0000000000e-02</parameter>
<parameter name="time_step" condition="au">1.0000000000e-02</parameter>
<parameter name="timestep" condition="au">1.0000000000e-02</parameter>
<parameter name="use_drift" condition="string">yes</parameter>
<parameter name="usedrift" condition="string">yes</parameter>
<parameter name="walkers" condition="int">32</parameter>
<parameter name="walkers" condition="int">128</parameter>
<parameter name="warmup_steps" condition="int">100</parameter>
<parameter name="warmupsteps" condition="int">100</parameter>
DumpConfig==false Nothing (configurations, state) will be saved.
Walker Samples are dumped every 4020 steps.
Walker Samples are dumped every 20100 steps.
</vmc>
Adding a default LocalEnergyEstimator for the MainEstimator
CloneManager::makeClones makes 32 clones for W/Psi/H.
CloneManager::makeClones makes 128 clones for W/Psi/H.
Cloning methods for both Psi and H are used
===== Memory Usage before cloning =====
Allocated heap: 528.00 MB, avail. heap: 15727.98 MB
Allocated stack: 0.02 MB, avail. stack: 15727.98 MB
Available memory on node 0, free + buffers : 190611 MB
Memory footprint by rank 0 on node 0 : 54 MB
==================================================
===== Memory Usage after cloning =====
Allocated heap: 528.00 MB, avail. heap: 15727.98 MB
Allocated stack: 0.02 MB, avail. stack: 15727.98 MB
Available memory on node 0, free + buffers : 190605 MB
Memory footprint by rank 0 on node 0 : 87 MB
==================================================
Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32
Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128
Using Particle by Particle moves
Walker moves with drift
Total Sample Size =0
Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32
Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128
Using Locality Approximation
===== Memory Usage after the buffer registration =====
Allocated heap: 528.00 MB, avail. heap: 15727.98 MB
Allocated stack: 0.02 MB, avail. stack: 15727.98 MB
Available memory on node 0, free + buffers : 190581 MB
Memory footprint by rank 0 on node 0 : 107 MB
==================================================
Anonymous Buffer size per walker : 6880 Bytes.
MEMORY increase 0 MB VMCSingleOMP::resetRun
====================================================
SimpleFixedNodeBranch::finalize after a VMC block
QMC counter = 0
time step = 0.01
reference energy = -21.6951
reference variance = 1.34622
====================================================
QMC Execution time = 3.9236e+03 secs
Total Execution time = 3.9236e+03 secs
=========================================================
A new xml input file : qmc_ref_long.s000.cont.xml
Application 4298634 resources: utime ~43002217s, stime ~8020s, Rss ~110892, inblocks ~103108, outblocks ~24200

383
tests/solids/diamondC_2x1x1-Gaussian_pp/qmc-ref/qmc_ref_long.s000.scalar.dat
View File

@ -1,184 +1,201 @@
# index LocalEnergy LocalEnergy_sq LocalPotential Kinetic ElecElec IonIon LocalECP NonLocalECP BlockWeight BlockCPU AcceptRatio
0 -2.1706585901e+01 4.7252738448e+02 -4.2321224841e+01 2.0614638940e+01 -5.3400814472e+00 -2.5551326757e+01 -1.3157594056e+01 1.7277774194e+00 1.6384000000e+05 3.5816528997e+01 9.9544288635e-01
1 -2.1702145229e+01 4.7232820360e+02 -4.2298777465e+01 2.0596632237e+01 -5.3495229372e+00 -2.5551326757e+01 -1.3114315578e+01 1.7163878069e+00 1.6384000000e+05 3.5819682125e+01 9.9537681580e-01
2 -2.1705322884e+01 4.7246400852e+02 -4.2328497664e+01 2.0623174780e+01 -5.3390797397e+00 -2.5551326757e+01 -1.3177101320e+01 1.7390101518e+00 1.6384000000e+05 3.5828974441e+01 9.9539672852e-01
3 -2.1700665820e+01 4.7226201949e+02 -4.2331028661e+01 2.0630362840e+01 -5.3513925890e+00 -2.5551326757e+01 -1.3159430921e+01 1.7311216056e+00 1.6384000000e+05 3.5817866399e+01 9.9536617279e-01
4 -2.1701085932e+01 4.7228739306e+02 -4.2349154172e+01 2.0648068240e+01 -5.3437924881e+00 -2.5551326757e+01 -1.3189467163e+01 1.7354322350e+00 1.6384000000e+05 3.5820107882e+01 9.9539379120e-01
5 -2.1703471709e+01 4.7239083996e+02 -4.2375212973e+01 2.0671741264e+01 -5.3424756809e+00 -2.5551326757e+01 -1.3214822761e+01 1.7334122251e+00 1.6384000000e+05 3.5810135692e+01 9.9535133362e-01
6 -2.1688366828e+01 4.7175550919e+02 -4.2388171089e+01 2.0699804261e+01 -5.3124318103e+00 -2.5551326757e+01 -1.3280834544e+01 1.7564220215e+00 1.6384000000e+05 3.5836838385e+01 9.9539604187e-01
7 -2.1699357497e+01 4.7221666915e+02 -4.2364038521e+01 2.0664681024e+01 -5.3354392235e+00 -2.5551326757e+01 -1.3223829398e+01 1.7465568576e+00 1.6384000000e+05 3.5826298091e+01 9.9536174774e-01
8 -2.1699656936e+01 4.7222423116e+02 -4.2247702752e+01 2.0548045816e+01 -5.3394063558e+00 -2.5551326757e+01 -1.3084345278e+01 1.7273756386e+00 1.6384000000e+05 3.5813884224e+01 9.9540016174e-01
9 -2.1701602001e+01 4.7231307187e+02 -4.2305510850e+01 2.0603908850e+01 -5.3323717200e+00 -2.5551326757e+01 -1.3160637368e+01 1.7388249945e+00 1.6384000000e+05 3.5823290437e+01 9.9540817261e-01
10 -2.1695559761e+01 4.7205739663e+02 -4.2359296824e+01 2.0663737063e+01 -5.3263339571e+00 -2.5551326757e+01 -1.3228234487e+01 1.7465983765e+00 1.6384000000e+05 3.5828335362e+01 9.9538372040e-01
11 -2.1690863220e+01 4.7188714054e+02 -4.2351152195e+01 2.0660288975e+01 -5.3352930255e+00 -2.5551326757e+01 -1.3201636307e+01 1.7371038947e+00 1.6384000000e+05 3.5825742754e+01 9.9535644531e-01
12 -2.1706563461e+01 4.7252502323e+02 -4.2337501409e+01 2.0630937948e+01 -5.3386141075e+00 -2.5551326757e+01 -1.3187517654e+01 1.7399571099e+00 1.6384000000e+05 3.5823690152e+01 9.9536960602e-01
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193 -2.1694120916e+01 4.7198407095e+02 -4.2346526704e+01 2.0652405788e+01 -5.3337770460e+00 -2.5551327062e+01 -1.3202278453e+01 1.7408558573e+00 1.2800000000e+06 1.6647095376e+01 9.9539750977e-01
194 -2.1702312666e+01 4.7233404242e+02 -4.2369775892e+01 2.0667463226e+01 -5.3296055786e+00 -2.5551327062e+01 -1.3232674321e+01 1.7438310697e+00 1.2800000000e+06 1.6656811670e+01 9.9537167969e-01
195 -2.1704370199e+01 4.7242342073e+02 -4.2334541654e+01 2.0630171455e+01 -5.3347461617e+00 -2.5551327062e+01 -1.3198601944e+01 1.7501335131e+00 1.2800000000e+06 1.6655522390e+01 9.9539252930e-01
196 -2.1710057654e+01 4.7268157787e+02 -4.2323647819e+01 2.0613590165e+01 -5.3334048055e+00 -2.5551327062e+01 -1.3174601553e+01 1.7356856013e+00 1.2800000000e+06 1.6656358385e+01 9.9537641602e-01
197 -2.1701999240e+01 4.7235529532e+02 -4.2333255159e+01 2.0631255920e+01 -5.3389082929e+00 -2.5551327062e+01 -1.3169018476e+01 1.7259986719e+00 1.2800000000e+06 1.6639270715e+01 9.9539853516e-01
198 -2.1706074300e+01 4.7248844488e+02 -4.2313826917e+01 2.0607752617e+01 -5.3504472740e+00 -2.5551327062e+01 -1.3140329993e+01 1.7282774119e+00 1.2800000000e+06 1.6643708549e+01 9.9540087891e-01
199 -2.1695859816e+01 4.7207429361e+02 -4.2335165206e+01 2.0639305390e+01 -5.3235035777e+00 -2.5551327062e+01 -1.3181824547e+01 1.7214899812e+00 1.2800000000e+06 1.6635448502e+01 9.9539594727e-01

9
tests/solids/diamondC_2x1x1-Gaussian_pp/qmc-ref/qmc_ref_long_vmc_dmc.in.xml
View File

@ -12,20 +12,21 @@
</hamiltonian>
<qmc method="vmc" move="pbyp">
<estimator name="LocalEnergy" hdf5="no"/>
<parameter name="substeps"> 1 </parameter>
<parameter name="walkers"> 1 </parameter>
<parameter name="substeps"> 10 </parameter>
<parameter name="warmupSteps"> 100 </parameter>
<parameter name="steps"> 20 </parameter>
<parameter name="steps"> 10 </parameter>
<parameter name="blocks"> 1 </parameter>
<parameter name="timestep"> 0.5 </parameter>
<parameter name="usedrift"> no </parameter>
</qmc>
<qmc method="dmc" move="pbyp" checkpoint="-1" gpu="yes">
<estimator name="LocalEnergy" hdf5="no"/>
<parameter name="targetwalkers"> 8192 </parameter>
<parameter name="targetwalkers"> 12800 </parameter>
<parameter name="reconfiguration"> no </parameter>
<parameter name="warmupSteps"> 100 </parameter>
<parameter name="timestep"> 0.005 </parameter>
<parameter name="steps"> 20 </parameter>
<parameter name="steps"> 50 </parameter>
<parameter name="blocks"> 200 </parameter>
<parameter name="nonlocalmoves"> no </parameter>
</qmc>

181
tests/solids/diamondC_2x1x1-Gaussian_pp/qmc-ref/qmc_ref_long_vmc_dmc.out
View File

@ -6,15 +6,15 @@
(c) Copyright 2003- QMCPACK developers
Git branch: HEAD
Last git commit: 9eb35e50f00746e30c4c8415cb0fa66a4e89b386-dirty
Last commit date: Sun Mar 25 15:48:57 2018 -0500
Last git commit: b444e24c94f56aed311b5e4f8dc3b55ed0d2996d-dirty
Last commit date: Mon Mar 26 11:12:43 2018 -0500
=====================================================
Global options
MPI Nodes = 256
MPI Nodes per group = 256
MPI Nodes = 100
MPI Nodes per group = 100
MPI Group ID = 0
OMP_NUM_THREADS = 32
OMP_NUM_THREADS = 128
Precision used in this calculation, see definitions in the manual:
Base precision = double
@ -23,14 +23,14 @@
Input XML = qmc_ref_long_vmc_dmc.in.xml
Project = qmc_ref_long_vmc_dmc
date = 2018-03-26 02:06:06 UTC
host = Q02-I2-J01.vesta.itd
date = 2018-03-29 00:57:16 UTC
host = nid04199
Random Number
-------------
Offset for the random number seeds based on time: 398
Offset for the random number seeds based on time: 492
Range of prime numbers to use as seeds over processors and threads = 2741-88721
Range of prime numbers to use as seeds over processors and threads = 3533-143443
Lattice
@ -111,7 +111,7 @@
Distance computations use general periodic cell in 3D with corner image checks.
Setting Rmax = 1.9475
Reading BasisSet from HDF5 file:../C_Diamond.h5
Reading BasisSet from HDF5 file:/projects/catalyst/abenali/PBC_Gaussian/tests/diamondC_2x1x1_pp/C_Diamond.h5
<input node="atomicBasisSet" name="bfd-vtz" Morder="pyscf" angular="spherical" elementType="C" normalized="no basisType="Numerical addSign="0" />
AO BasisSet for C
Spherical Harmonics contain (-1)^m factor
@ -217,12 +217,12 @@ eC_9 -0.0254674871 1 1 ON 9
Continuum approximation in k = [35.2028130745,3080.8800360496)
LR Breakup chi^2 = 0.0000000000
PBCAA self-interaction term -12.4660981857
PBCAA total constant -13.7706845046
PBCAA self-interaction term -12.4661743633
PBCAA total constant -13.7707447972
Maximum K shell 58
Number of k vectors 1188
Fixed Coulomb potential for e
e-e Madelung Const. =-0.2295661411
e-e Madelung Const. =-0.2295662133
Vtot =0.0000000000
QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian
QMCHamiltonian::addOperatorType added type coulomb named ElecElec
@ -234,13 +234,13 @@ QMCHamiltonian::addOperatorType added type coulomb named ElecElec
Setting Rmax = 1.9475
Clone CoulombHandler.
PBCAA self-interaction term -49.8643927426
PBCAA total constant -51.1689790616
PBCAA self-interaction term -49.8646974531
PBCAA total constant -51.1692678870
Maximum K shell 58
Number of k vectors 1188
Fixed Coulomb potential for ion0
e-e Madelung Const. =-0.2295661411
Vtot =-25.5513267567
e-e Madelung Const. =-0.2295662133
Vtot =-25.5513270620
QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian
QMCHamiltonian::addOperatorType added type coulomb named IonIon
@ -275,7 +275,7 @@ QMCHamiltonian::addOperatorType added type coulomb named IonIon
-0.4472135955 0.7236067977 -0.5257311121 0.0833333333
Maximum cutoff radius 1.7000000000
Clone CoulombHandler.
Constant of PBCAB 2.6091726380
Constant of PBCAB 2.6091408678
Rcut 1.9474954980
Maximum K shell 58
Number of k vectors 1188
@ -297,7 +297,7 @@ QMCHamiltonian::addOperatorType added type pseudo named PseudoPot
ParticleSetPool::randomize
<init source="ion0" target="e">
</init>
Initialization Execution time = 3.1883 secs
Initialization Execution time = 1.4852 secs
=========================================================
Summary of QMC systems
=========================================================
@ -307,16 +307,16 @@ ParticleSetPool has:
16
u 9.5268088337e+00 7.2221202328e+00 4.2607078044e+00
u 9.0938007818e+00 7.2217021050e+00 3.0775684533e+00
u 5.5630816837e-01 1.6442897311e+00 1.9799774199e+00
u 8.2000895465e+00 7.3985503265e+00 2.1778022122e+00
u 6.5392315834e+00 4.1513932818e+00 4.2198335313e+00
u 3.4192847842e+00 2.6244562208e+00 8.9593497347e-01
u 8.1918087007e+00 6.0097082849e+00 4.4234846454e+00
u 5.9689373854e+00 5.5721723748e+00 1.1610674757e+00
d 3.7056859797e+00 1.0981143733e+00 3.1518966068e+00
d 9.3068942786e+00 7.5681394277e+00 3.5455020462e+00
u 6.7711750062e+00 9.0013049945e+00 3.7114586845e+00
u 6.9701157561e+00 9.0920372815e+00 3.8827264521e+00
u 2.5479115657e+00 4.4989605478e+00 4.5038466511e+00
u 4.5189402226e+00 2.1858910592e+00 4.1522128205e+00
u 6.4936405145e+00 6.4415876989e+00 5.6469248853e+00
u 6.1137748488e+00 3.7880662352e+00 2.4825863752e+00
u 4.3064406694e+00 4.1936897474e+00 1.9053896904e+00
u 4.0874824025e+00 4.5057961013e+00 1.3500660981e+00
d 7.0681390727e+00 9.4842580605e+00 4.2996106126e+00
d 9.4504962440e+00 7.4920466155e+00 3.9746071582e+00
(... and 6 more particle positions ...)
ParticleSet ion0 : 0 4
@ -325,7 +325,7 @@ ParticleSetPool has:
C 0.0000000000e+00 0.0000000000e+00 0.0000000000e+00
C 1.6865805750e+00 1.6865805750e+00 1.6865805750e+00
C 3.3731611500e+00 3.3731611500e+00 8.8536235098e-34
C 3.3731611500e+00 3.3731611500e+00 -8.8536235098e-34
C 5.0597417250e+00 5.0597417250e+00 1.6865805750e+00
Hamiltonian h0
@ -339,22 +339,22 @@ ParticleSetPool has:
Start VMCSingleOMP
File Root qmc_ref_long_vmc_dmc.s000 append = no
=========================================================
Adding 32 walkers to 0 existing sets
Total number of walkers: 8.1920000000e+03
Total weight: 8.1920000000e+03
Adding 128 walkers to 0 existing sets
Total number of walkers: 1.2800000000e+04
Total weight: 1.2800000000e+04
Resetting Properties of the walkers 1 x 14
<vmc function="put">
qmc_counter=0 my_counter=0
time step = 5.0000000000e-01
blocks = 1
steps = 20
substeps = 1
steps = 10
substeps = 10
current = 0
target samples = 0.0000000000e+00
walkers/mpi = 32
walkers/mpi = 128
stepsbetweensamples = 40
stepsbetweensamples = 20
<parameter name="blocks" condition="int">1</parameter>
<parameter name="blocks_between_recompute" condition="int">0</parameter>
<parameter name="check_properties" condition="int">100</parameter>
@ -363,49 +363,49 @@ ParticleSetPool has:
<parameter name="dmcwalkersperthread" condition="real">0.0000000000e+00</parameter>
<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter>
<parameter name="record_configs" condition="int">0</parameter>
<parameter name="record_walkers" condition="int">40</parameter>
<parameter name="record_walkers" condition="int">20</parameter>
<parameter name="recordconfigs" condition="int">0</parameter>
<parameter name="recordwalkers" condition="int">40</parameter>
<parameter name="recordwalkers" condition="int">20</parameter>
<parameter name="rewind" condition="int">0</parameter>
<parameter name="samples" condition="real">0.0000000000e+00</parameter>
<parameter name="samplesperthread" condition="real">0.0000000000e+00</parameter>
<parameter name="steps" condition="int">20</parameter>
<parameter name="stepsbetweensamples" condition="int">40</parameter>
<parameter name="steps" condition="int">10</parameter>
<parameter name="stepsbetweensamples" condition="int">20</parameter>
<parameter name="store_configs" condition="int">0</parameter>
<parameter name="storeconfigs" condition="int">0</parameter>
<parameter name="sub_steps" condition="int">1</parameter>
<parameter name="substeps" condition="int">1</parameter>
<parameter name="sub_steps" condition="int">10</parameter>
<parameter name="substeps" condition="int">10</parameter>
<parameter name="tau" condition="au">5.0000000000e-01</parameter>
<parameter name="time_step" condition="au">5.0000000000e-01</parameter>
<parameter name="timestep" condition="au">5.0000000000e-01</parameter>
<parameter name="use_drift" condition="string">no</parameter>
<parameter name="usedrift" condition="string">no</parameter>
<parameter name="walkers" condition="int">32</parameter>
<parameter name="walkers" condition="int">128</parameter>
<parameter name="warmup_steps" condition="int">100</parameter>
<parameter name="warmupsteps" condition="int">100</parameter>
DumpConfig==false Nothing (configurations, state) will be saved.
Walker Samples are dumped every 40 steps.
Walker Samples are dumped every 20 steps.
</vmc>
CloneManager::makeClones makes 32 clones for W/Psi/H.
CloneManager::makeClones makes 128 clones for W/Psi/H.
Cloning methods for both Psi and H are used
===== Memory Usage before cloning =====
Allocated heap: 528.00 MB, avail. heap: 15727.98 MB
Allocated stack: 0.02 MB, avail. stack: 15727.98 MB
Available memory on node 0, free + buffers : 190870 MB
Memory footprint by rank 0 on node 0 : 54 MB
==================================================
===== Memory Usage after cloning =====
Allocated heap: 528.00 MB, avail. heap: 15727.98 MB
Allocated stack: 0.02 MB, avail. stack: 15727.98 MB
Available memory on node 0, free + buffers : 190862 MB
Memory footprint by rank 0 on node 0 : 87 MB
==================================================
Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32
Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128
Using Particle by Particle moves
Walker moves without drift
Total Sample Size =0
Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32
Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128
Using Locality Approximation
===== Memory Usage after the buffer registration =====
Allocated heap: 528.00 MB, avail. heap: 15727.98 MB
Allocated stack: 0.02 MB, avail. stack: 15727.98 MB
Available memory on node 0, free + buffers : 190839 MB
Memory footprint by rank 0 on node 0 : 106 MB
==================================================
Anonymous Buffer size per walker : 6880 Bytes.
MEMORY increase 0 MB VMCSingleOMP::resetRun
@ -413,10 +413,10 @@ MEMORY increase 0 MB VMCSingleOMP::resetRun
SimpleFixedNodeBranch::finalize after a VMC block
QMC counter = 0
time step = 0.5
reference energy = -21.7037
reference variance = 1.38327
reference energy = -21.6924
reference variance = 1.41069
====================================================
QMC Execution time = 9.0416e+01 secs
QMC Execution time = 3.4078e+01 secs
Creating DMCMP for the qmc driver
=========================================================
@ -426,73 +426,74 @@ Creating DMCMP for the qmc driver
Using existing walkers
Resetting Properties of the walkers 1 x 14
EstimatorManagerBase::add replace LocalEnergy estimator.
Cannot make clones again. Use existing 32 clones
Total number of walkers: 8.1920e+03
Total weight: 8.1920e+03
Creating WalkerController: target number of walkers = 8192
Cannot make clones again. Use existing 128 clones
Total number of walkers: 1.2800e+04
Total weight: 1.2800e+04
Creating WalkerController: target number of walkers = 12800
Using WalkerControlMPI for dynamic population control.
START ALL OVER
WalkerControlBase parameters
maxCopy = 2
Max Walkers per node 65
Min Walkers per node 7
Max Walkers per node 257
Min Walkers per node 26
Using non-blocking send/recv
QMC counter = 1
time step = 5.0000e-03
effective time step = 5.0000e-03
trial energy = -2.1704e+01
reference energy = -2.1704e+01
trial energy = -2.1692e+01
reference energy = -2.1692e+01
Feedback = 1.0000e+00
reference variance = 1.3833e+00
target walkers = 8192
reference variance = 1.4107e+00
target walkers = 12800
branching cutoff scheme classic
branch cutoff = 5.0000e+01 7.5000e+01
Max and minimum walkers per node= 65 7
Max and minimum walkers per node= 257 26
QMC Status (BranchMode) = 0000001101
Initial partition of walkers on a node: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32
Initial partition of walkers on a node: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128
Updates by particle-by-particle moves
DMC moves are rejected when a node crossing is detected
Using Locality Approximation
===== Memory Usage after the buffer registration =====
Allocated heap: 528.00 MB, avail. heap: 15727.98 MB
Allocated stack: 0.02 MB, avail. stack: 15727.98 MB
Available memory on node 0, free + buffers : 190827 MB
Memory footprint by rank 0 on node 0 : 106 MB
==================================================
SimpleFixedNodeBranch::checkParameters
Average Energy of a population = -21.7045
Energy Variance = 1.38828
Average Energy of a population = -21.6827
Energy Variance = 1.35263
Fluctuating population
Persistent walkers are killed after 1 MC sweeps
BranchInterval = 1
Steps per block = 20
Steps per block = 50
Number of blocks = 200
DMC Engine Initialization = 1.1556e+00 secs
DMC Engine Initialization = 3.2392e-01 secs
Warmup is completed after 100
TauEff = 4.9844e-03
TauEff/Tau = 9.9688e-01
Etrial = -2.1970e+01
Running average of energy = -2.1785e+01
Variance = 1.3096e+00
branch cutoff = 1.3096e+01 1.9643e+01
TauEff = 4.9841e-03
TauEff/Tau = 9.9683e-01
Etrial = -2.1655e+01
Running average of energy = -2.1781e+01
Variance = 1.3215e+00
branch cutoff = 1.3215e+01 1.9823e+01
====================================================
SimpleFixedNodeBranch::finalize after a DMC block
QMC counter = 1
time step = 0.005
effective time step = 0.00498425
trial energy = -21.8413
reference energy = -21.8488
reference variance = 1.30956
target walkers = 8192
branch cutoff = 13.0956 19.6434
Max and minimum walkers per node= 65 7
effective time step = 0.00498427
trial energy = -21.8558
reference energy = -21.8479
reference variance = 1.32153
target walkers = 12800
branch cutoff = 13.2153 19.8229
Max and minimum walkers per node= 257 26
Feedback = 1
QMC Status (BranchMode) = 0000001111
====================================================
QMC Execution time = 4.3530e+03 secs
Total Execution time = 4.4435e+03 secs
QMC Execution time = 3.0650e+03 secs
Total Execution time = 3.0991e+03 secs
=========================================================
A new xml input file : qmc_ref_long_vmc_dmc.s001.cont.xml
Application 4298652 resources: utime ~28004012s, stime ~301046s, Rss ~110808, inblocks ~213896, outblocks ~5128

2
tests/solids/diamondC_2x1x1-Gaussian_pp/qmc-ref/qmc_ref_long_vmc_dmc.s000.scalar.dat Normal file
View File

@ -0,0 +1,2 @@
# index LocalEnergy LocalEnergy_sq LocalPotential Kinetic ElecElec IonIon LocalECP NonLocalECP BlockWeight BlockCPU AcceptRatio
0 -2.1701378740e+01 4.7231165597e+02 -4.2345276392e+01 2.0643897652e+01 -5.3311560684e+00 -2.5551327062e+01 -1.3208981051e+01 1.7461877892e+00 1.2800000000e+05 2.8528543733e+00 4.6421889648e-01

400
tests/solids/diamondC_2x1x1-Gaussian_pp/qmc-ref/qmc_ref_long_vmc_dmc.s001.scalar.dat
View File

@ -1,201 +1,201 @@
# index LocalEnergy LocalEnergy_sq LocalPotential Kinetic ElecElec IonIon LocalECP NonLocalECP BlockWeight BlockCPU AcceptRatio
0 -2.1736080594e+01 4.7379884507e+02 -4.2384262325e+01 2.0648181731e+01 -5.3439888017e+00 -2.5551326757e+01 -1.3248171102e+01 1.7592243350e+00 1.6386300000e+05 2.3974538090e+01 9.9805671057e-01
1 -2.1769696244e+01 4.7524649151e+02 -4.2426323571e+01 2.0656627328e+01 -5.3530597611e+00 -2.5551326757e+01 -1.3305721693e+01 1.7837846394e+00 1.6380800000e+05 2.1628285971e+01 9.9808227145e-01
2 -2.1797486998e+01 4.7642035036e+02 -4.2435341612e+01 2.0637854613e+01 -5.3877897961e+00 -2.5551326757e+01 -1.3315508350e+01 1.8192832914e+00 1.6382000000e+05 2.3080807725e+01 9.9807494446e-01
3 -2.1802791390e+01 4.7666800285e+02 -4.2447968444e+01 2.0645177055e+01 -5.4026832486e+00 -2.5551326757e+01 -1.3296091707e+01 1.8021332683e+00 1.6383400000e+05 2.2763143649e+01 9.9811777582e-01
4 -2.1820817978e+01 4.7742863380e+02 -4.2445323899e+01 2.0624505921e+01 -5.4026394321e+00 -2.5551326757e+01 -1.3268918071e+01 1.7775603614e+00 1.6385500000e+05 2.2197301639e+01 9.9816882646e-01
5 -2.1844574819e+01 4.7847607300e+02 -4.2466563553e+01 2.0621988734e+01 -5.4223628858e+00 -2.5551326757e+01 -1.3238614538e+01 1.7457406280e+00 1.6387800000e+05 2.5088322040e+01 9.9809677478e-01
6 -2.1844515237e+01 4.7844383698e+02 -4.2397198694e+01 2.0552683457e+01 -5.4560782022e+00 -2.5551326757e+01 -1.3144048649e+01 1.7542549137e+00 1.6408800000e+05 2.5501267200e+01 9.9813382292e-01
7 -2.1851959675e+01 4.7879651599e+02 -4.2500885029e+01 2.0648925354e+01 -5.4544010050e+00 -2.5551326757e+01 -1.3267510009e+01 1.7723527416e+00 1.6396100000e+05 2.4303285783e+01 9.9808739258e-01
8 -2.1842916661e+01 4.7837708727e+02 -4.2506591760e+01 2.0663675100e+01 -5.4596317391e+00 -2.5551326757e+01 -1.3285399698e+01 1.7897664332e+00 1.6428900000e+05 2.8542662196e+01 9.9803513100e-01
9 -2.1851197256e+01 4.7873335619e+02 -4.2484523202e+01 2.0633325946e+01 -5.4733106954e+00 -2.5551326757e+01 -1.3226474303e+01 1.7665885531e+00 1.6457400000e+05 2.8906848637e+01 9.9807906695e-01
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175 -2.1844210636e+01 4.7841985960e+02 -4.2513581247e+01 2.0669370611e+01 -5.4472279578e+00 -2.5551327062e+01 -1.3273553063e+01 1.7585268353e+00 6.3795500000e+05 1.1870364530e+01 9.9810136078e-01
176 -2.1852617723e+01 4.7879709631e+02 -4.2487250592e+01 2.0634632868e+01 -5.4521057660e+00 -2.5551327062e+01 -1.3241338529e+01 1.7575207651e+00 6.3806600000e+05 1.1679997418e+01 9.9810553823e-01
177 -2.1843728829e+01 4.7841461156e+02 -4.2499257457e+01 2.0655528628e+01 -5.4438787005e+00 -2.5551327062e+01 -1.3274872062e+01 1.7708203675e+00 6.3743000000e+05 1.1887804842e+01 9.9806885794e-01
178 -2.1844534780e+01 4.7843818276e+02 -4.2483092113e+01 2.0638557333e+01 -5.4663682374e+00 -2.5551327062e+01 -1.3242042386e+01 1.7766455731e+00 6.3585600000e+05 1.1814898057e+01 9.9809447096e-01
179 -2.1846966569e+01 4.7854897580e+02 -4.2487158604e+01 2.0640192035e+01 -5.4547350889e+00 -2.5551327062e+01 -1.3258899383e+01 1.7778029307e+00 6.3422300000e+05 1.1766718605e+01 9.9809205063e-01
180 -2.1845533265e+01 4.7851291791e+02 -4.2517556275e+01 2.0672023010e+01 -5.4515029828e+00 -2.5551327062e+01 -1.3289557244e+01 1.7748310136e+00 6.3427600000e+05 1.1914493432e+01 9.9807677556e-01
181 -2.1848977478e+01 4.7863973304e+02 -4.2510584218e+01 2.0661606741e+01 -5.4760426697e+00 -2.5551327062e+01 -1.3259564595e+01 1.7763501081e+00 6.3509500000e+05 1.1770407271e+01 9.9810724662e-01
182 -2.1846204114e+01 4.7852384187e+02 -4.2534629965e+01 2.0688425850e+01 -5.4635264838e+00 -2.5551327062e+01 -1.3268546201e+01 1.7487697822e+00 6.3323600000e+05 1.1710191593e+01 9.9806190452e-01
183 -2.1853571761e+01 4.7884796507e+02 -4.2454115837e+01 2.0600544076e+01 -5.4507787208e+00 -2.5551327062e+01 -1.3196713556e+01 1.7447035018e+00 6.3348400000e+05 1.1753279672e+01 9.9810496901e-01
184 -2.1847455269e+01 4.7857353091e+02 -4.2449886791e+01 2.0602431522e+01 -5.4471392812e+00 -2.5551327062e+01 -1.3205896380e+01 1.7544759318e+00 6.3541200000e+05 1.1894435720e+01 9.9811212553e-01
185 -2.1845905699e+01 4.7851378244e+02 -4.2515856516e+01 2.0669950817e+01 -5.4537509577e+00 -2.5551327062e+01 -1.3305565453e+01 1.7947869570e+00 6.3729300000e+05 1.1920322108e+01 9.9811353869e-01
186 -2.1849117760e+01 4.7863165064e+02 -4.2500270440e+01 2.0651152680e+01 -5.4674515010e+00 -2.5551327062e+01 -1.3236082134e+01 1.7545902571e+00 6.3705800000e+05 1.1906523886e+01 9.9809072853e-01
187 -2.1842559024e+01 4.7836011413e+02 -4.2514122358e+01 2.0671563334e+01 -5.4668341274e+00 -2.5551327062e+01 -1.3263709794e+01 1.7677486247e+00 6.3747600000e+05 1.1911892571e+01 9.9810286304e-01
188 -2.1849186139e+01 4.7864982354e+02 -4.2472925553e+01 2.0623739414e+01 -5.4546321544e+00 -2.5551327062e+01 -1.3237937715e+01 1.7709713786e+00 6.4136700000e+05 1.5971034424e+01 9.9811037811e-01
189 -2.1847827846e+01 4.7858766589e+02 -4.2448213051e+01 2.0600385205e+01 -5.4559992822e+00 -2.5551327062e+01 -1.3164884094e+01 1.7239973868e+00 6.4427000000e+05 1.8380306923e+01 9.9811424717e-01
190 -2.1848195256e+01 4.7860926452e+02 -4.2472458748e+01 2.0624263492e+01 -5.4488363293e+00 -2.5551327062e+01 -1.3210180213e+01 1.7378848562e+00 6.4398900000e+05 1.8593583241e+01 9.9811262093e-01
191 -2.1836952604e+01 4.7811447932e+02 -4.2510744807e+01 2.0673792202e+01 -5.4472467607e+00 -2.5551327062e+01 -1.3298637358e+01 1.7864663742e+00 6.4097400000e+05 1.6878356996e+01 9.9810109924e-01
192 -2.1841037316e+01 4.7828626312e+02 -4.2481770922e+01 2.0640733606e+01 -5.4414147745e+00 -2.5551327062e+01 -1.3262796541e+01 1.7737674563e+00 6.3826300000e+05 1.1921659138e+01 9.9809076367e-01
193 -2.1844905090e+01 4.7845280856e+02 -4.2530786126e+01 2.0685881036e+01 -5.4329452049e+00 -2.5551327062e+01 -1.3331089366e+01 1.7845755071e+00 6.3957200000e+05 1.2915722728e+01 9.9809727351e-01
194 -2.1839218528e+01 4.7822749386e+02 -4.2489539274e+01 2.0650320746e+01 -5.4256146353e+00 -2.5551327062e+01 -1.3279734599e+01 1.7671370223e+00 6.3987500000e+05 1.4147428682e+01 9.9809610415e-01
195 -2.1841879267e+01 4.7833746451e+02 -4.2454410565e+01 2.0612531298e+01 -5.4426463113e+00 -2.5551327062e+01 -1.3217129494e+01 1.7566923021e+00 6.3938000000e+05 1.3950975580e+01 9.9809268908e-01
196 -2.1845531792e+01 4.7848616050e+02 -4.2455188130e+01 2.0609656338e+01 -5.4411123756e+00 -2.5551327062e+01 -1.3232342272e+01 1.7695935795e+00 6.3922000000e+05 1.3248147192e+01 9.9806784526e-01
197 -2.1842128037e+01 4.7834812864e+02 -4.2462109327e+01 2.0619981289e+01 -5.4529538449e+00 -2.5551327062e+01 -1.3216662756e+01 1.7588343359e+00 6.4042000000e+05 1.6036547081e+01 9.9811752370e-01
198 -2.1847159278e+01 4.7855450676e+02 -4.2455952023e+01 2.0608792744e+01 -5.4551629418e+00 -2.5551327062e+01 -1.3197489521e+01 1.7480275025e+00 6.4115400000e+05 1.8126095622e+01 9.9809453129e-01
199 -2.1850161265e+01 4.7869191652e+02 -4.2453905216e+01 2.0603743951e+01 -5.4578289786e+00 -2.5551327062e+01 -1.3188173736e+01 1.7434245609e+00 6.4352500000e+05 1.8506003003e+01 9.9813328539e-01

18
tests/solids/diamondC_2x1x1-Gaussian_pp/qmc_long.in.xml
View File

@ -10,12 +10,12 @@
<pseudo elementType="C" href="C.BFD.xml"/>
</pairpot>
</hamiltonian>
<qmc method="vmc" move="pbyp">
<parameter name="walkers" > 2 </parameter>
<parameter name="blocks" > 1000 </parameter>
<parameter name="steps" > 20 </parameter>
<parameter name="subSteps" > 2 </parameter>
<parameter name="timestep" > 0.3 </parameter>
<parameter name="warmupSteps" > 100 </parameter>
</qmc>
</simulation>
<qmc method="vmc" move="pbyp">
<parameter name="walkers" > 16 </parameter>
<parameter name="blocks" > 100 </parameter>
<parameter name="steps" > 20 </parameter>
<parameter name="subSteps" > 2 </parameter>
<parameter name="timestep" > 0.3 </parameter>
<parameter name="warmupSteps" > 20 </parameter>
</qmc>
</simulation>

15
tests/solids/diamondC_2x1x1-Gaussian_pp/qmc_long_vmc_dmc.in.xml
View File

@ -12,9 +12,9 @@
</hamiltonian>
<qmc method="vmc" move="pbyp">
<estimator name="LocalEnergy" hdf5="no"/>
<parameter name="walkers"> 2 </parameter>
<parameter name="walkers"> 256 </parameter>
<parameter name="substeps"> 1 </parameter>
<parameter name="warmupSteps"> 100 </parameter>
<parameter name="warmupSteps"> 20 </parameter>
<parameter name="steps"> 1 </parameter>
<parameter name="blocks"> 1 </parameter>
<parameter name="timestep"> 1.0 </parameter>
@ -22,13 +22,12 @@
</qmc>
<qmc method="dmc" move="pbyp" checkpoint="-1" gpu="yes">
<estimator name="LocalEnergy" hdf5="no"/>
<parameter name="targetwalkers"> 32 </parameter>
<parameter name="targetwalkers"> 256 </parameter>
<parameter name="reconfiguration"> no </parameter>
<parameter name="warmupSteps"> 100 </parameter>
<parameter name="timestep"> 0.005 </parameter>
<parameter name="steps"> 10 </parameter>
<parameter name="blocks"> 1000 </parameter>
<parameter name="warmupSteps"> 20 </parameter>
<parameter name="timestep"> 0.01 </parameter>
<parameter name="steps"> 5 </parameter>
<parameter name="blocks"> 80 </parameter>
<parameter name="nonlocalmoves"> no </parameter>
</qmc>
</simulation>

11
tests/solids/diamondC_2x1x1-Gaussian_pp/qmc_short.in.xml
View File

@ -11,11 +11,12 @@
</pairpot>
</hamiltonian>
<qmc method="vmc" move="pbyp">
<parameter name="walkers" > 2 </parameter>
<parameter name="blocks" > 100 </parameter>
<parameter name="steps" > 5.0 </parameter>
<parameter name="subSteps" > 5 </parameter>
<parameter name="timestep" > 0.3 </parameter>
<parameter name="walkers" > 16 </parameter>
<parameter name="blocks" > 50 </parameter>
<parameter name="steps" > 10 </parameter>
<parameter name="subSteps" > 1 </parameter>
<parameter name="timestep" > 0.3 </parameter>
<parameter name="warmupSteps" > 20 </parameter>
</qmc>
</simulation>