diff --git a/test/python/CMakeLists.txt b/test/python/CMakeLists.txt index 75e39897..ea93f853 100644 --- a/test/python/CMakeLists.txt +++ b/test/python/CMakeLists.txt @@ -1,6 +1,7 @@ file(COPY ${CMAKE_CURRENT_SOURCE_DIR}/runtest.py DESTINATION ${CMAKE_BINARY_DIR}/test/python) file(COPY ${CMAKE_CURRENT_SOURCE_DIR}/runtest_mode1.py DESTINATION ${CMAKE_BINARY_DIR}/test/python) file(COPY ${CMAKE_CURRENT_SOURCE_DIR}/runtest_mpi.py DESTINATION ${CMAKE_BINARY_DIR}/test/python) +file(COPY ${CMAKE_CURRENT_SOURCE_DIR}/runtest_expert.py DESTINATION ${CMAKE_BINARY_DIR}/test/python) file(COPY ${CMAKE_CURRENT_SOURCE_DIR}/runtest_UHF.py DESTINATION ${CMAKE_BINARY_DIR}/test/python) file(COPY ${CMAKE_CURRENT_SOURCE_DIR}/test_UHF_InterAll.py DESTINATION ${CMAKE_BINARY_DIR}/test/python) @@ -19,6 +20,11 @@ function(add_python_vmc_test_mpi model) set_tests_properties(${model} PROPERTIES ENVIRONMENT "PYTHONPATH=${CMAKE_BINARY_DIR}/test/python") endfunction(add_python_vmc_test_mpi) +function(add_python_vmc_test_expert model) + add_test(NAME ${model} COMMAND ${PYTHON_EXECUTABLE} runtest_expert.py ${model}) + set_tests_properties(${model} PROPERTIES ENVIRONMENT "PYTHONPATH=${CMAKE_BINARY_DIR}/test/python") +endfunction(add_python_vmc_test_expert) + function(add_python_uhf_test model) add_test(NAME ${model} COMMAND ${PYTHON_EXECUTABLE} runtest_UHF.py ${model}) set_tests_properties(${model} PROPERTIES ENVIRONMENT "PYTHONPATH=${CMAKE_BINARY_DIR}/test/python") @@ -61,6 +67,9 @@ set(python_test_vmc_model_mode1 HubbardChainLanczos ) +set(python_test_vmc_model_expert + GeneralRBM_cmp +) set(python_test_uhf_model UHF_HubbardSquare @@ -68,6 +77,7 @@ set(python_test_uhf_model UHF_InterAll_N2 ) + foreach(model ${python_test_vmc_model}) add_python_vmc_test(${model}) endforeach(model) @@ -80,6 +90,10 @@ foreach(model ${python_test_vmc_model_mode1}) add_python_vmc_test_mode1(${model}) endforeach(model) +foreach(model ${python_test_vmc_model_expert}) + add_python_vmc_test_expert(${model}) +endforeach(model) + foreach(model ${python_test_uhf_model}) add_python_uhf_test(${model}) endforeach(model) diff --git a/test/python/data/GeneralRBM_cmp/coulombintra.def b/test/python/data/GeneralRBM_cmp/coulombintra.def new file mode 100644 index 00000000..602d2a53 --- /dev/null +++ b/test/python/data/GeneralRBM_cmp/coulombintra.def @@ -0,0 +1,15 @@ +============================================= +NCoulombIntra 10 +============================================= +================== CoulombIntra ================ +============================================= + 0 8.000000000000000 + 1 8.000000000000000 + 2 8.000000000000000 + 3 8.000000000000000 + 4 8.000000000000000 + 5 8.000000000000000 + 6 8.000000000000000 + 7 8.000000000000000 + 8 8.000000000000000 + 9 8.000000000000000 diff --git a/test/python/data/GeneralRBM_cmp/greenone.def b/test/python/data/GeneralRBM_cmp/greenone.def new file mode 100644 index 00000000..f5ca7ac1 --- /dev/null +++ b/test/python/data/GeneralRBM_cmp/greenone.def @@ -0,0 +1,25 @@ +=============================== +NCisAjs 20 +=============================== +======== Green functions ====== +=============================== + 0 0 0 0 + 0 0 1 0 + 0 0 2 0 + 0 0 3 0 + 0 0 4 0 + 0 0 5 0 + 0 0 6 0 + 0 0 7 0 + 0 0 8 0 + 0 0 9 0 + 0 1 0 1 + 0 1 1 1 + 0 1 2 1 + 0 1 3 1 + 0 1 4 1 + 0 1 5 1 + 0 1 6 1 + 0 1 7 1 + 0 1 8 1 + 0 1 9 1 diff --git a/test/python/data/GeneralRBM_cmp/greentwo.def b/test/python/data/GeneralRBM_cmp/greentwo.def new file mode 100644 index 00000000..3f0dbec0 --- /dev/null +++ b/test/python/data/GeneralRBM_cmp/greentwo.def @@ -0,0 +1,65 @@ +============================================= +NCisAjsCktAltDC 60 +============================================= +======== Green functions for Sq AND Nq ====== +============================================= + 0 0 0 0 0 0 0 0 + 0 0 0 0 0 1 0 1 + 0 0 0 0 1 0 1 0 + 0 0 0 0 1 1 1 1 + 0 0 0 0 2 0 2 0 + 0 0 0 0 2 1 2 1 + 0 0 0 0 3 0 3 0 + 0 0 0 0 3 1 3 1 + 0 0 0 0 4 0 4 0 + 0 0 0 0 4 1 4 1 + 0 0 0 0 5 0 5 0 + 0 0 0 0 5 1 5 1 + 0 0 0 0 6 0 6 0 + 0 0 0 0 6 1 6 1 + 0 0 0 0 7 0 7 0 + 0 0 0 0 7 1 7 1 + 0 0 0 0 8 0 8 0 + 0 0 0 0 8 1 8 1 + 0 0 0 0 9 0 9 0 + 0 0 0 0 9 1 9 1 + 0 0 0 0 0 1 0 1 + 0 0 1 0 1 1 0 1 + 0 0 2 0 2 1 0 1 + 0 0 3 0 3 1 0 1 + 0 0 4 0 4 1 0 1 + 0 0 5 0 5 1 0 1 + 0 0 6 0 6 1 0 1 + 0 0 7 0 7 1 0 1 + 0 0 8 0 8 1 0 1 + 0 0 9 0 9 1 0 1 + 0 1 0 1 0 0 0 0 + 0 1 1 1 1 0 0 0 + 0 1 2 1 2 0 0 0 + 0 1 3 1 3 0 0 0 + 0 1 4 1 4 0 0 0 + 0 1 5 1 5 0 0 0 + 0 1 6 1 6 0 0 0 + 0 1 7 1 7 0 0 0 + 0 1 8 1 8 0 0 0 + 0 1 9 1 9 0 0 0 + 0 1 0 1 0 0 0 0 + 0 1 0 1 0 1 0 1 + 0 1 0 1 1 0 1 0 + 0 1 0 1 1 1 1 1 + 0 1 0 1 2 0 2 0 + 0 1 0 1 2 1 2 1 + 0 1 0 1 3 0 3 0 + 0 1 0 1 3 1 3 1 + 0 1 0 1 4 0 4 0 + 0 1 0 1 4 1 4 1 + 0 1 0 1 5 0 5 0 + 0 1 0 1 5 1 5 1 + 0 1 0 1 6 0 6 0 + 0 1 0 1 6 1 6 1 + 0 1 0 1 7 0 7 0 + 0 1 0 1 7 1 7 1 + 0 1 0 1 8 0 8 0 + 0 1 0 1 8 1 8 1 + 0 1 0 1 9 0 9 0 + 0 1 0 1 9 1 9 1 diff --git a/test/python/data/GeneralRBM_cmp/gutzwilleridx.def b/test/python/data/GeneralRBM_cmp/gutzwilleridx.def new file mode 100644 index 00000000..35a870cb --- /dev/null +++ b/test/python/data/GeneralRBM_cmp/gutzwilleridx.def @@ -0,0 +1,16 @@ +============================================= +NGutzwillerIdx 1 +ComplexType 0 +============================================= +============================================= + 0 0 + 1 0 + 2 0 + 3 0 + 4 0 + 5 0 + 6 0 + 7 0 + 8 0 + 9 0 + 0 1 diff --git a/test/python/data/GeneralRBM_cmp/initial.def b/test/python/data/GeneralRBM_cmp/initial.def new file mode 100644 index 00000000..48e542c1 --- /dev/null +++ b/test/python/data/GeneralRBM_cmp/initial.def @@ -0,0 +1 @@ + 1.141928120671135183e+01 2.802141748193133497e-02 1.433028696512933742e+00 1.821768981883505489e+02 0.000000000000000000e+00 4.827545218644152669e+01 -1.040746446292785676e-01 0.000000000000000000e+00 7.096273242956433781e-03 2.321261317285507747e-02 0.000000000000000000e+00 1.698493317307660537e-03 2.401259212907888227e-02 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+============================================= +============================================= + 0 1 0 + 0 2 1 + 0 3 2 + 0 4 3 + 0 5 4 + 0 6 3 + 0 7 2 + 0 8 1 + 0 9 0 + 1 0 0 + 1 2 0 + 1 3 1 + 1 4 2 + 1 5 3 + 1 6 4 + 1 7 3 + 1 8 2 + 1 9 1 + 2 0 1 + 2 1 0 + 2 3 0 + 2 4 1 + 2 5 2 + 2 6 3 + 2 7 4 + 2 8 3 + 2 9 2 + 3 0 2 + 3 1 1 + 3 2 0 + 3 4 0 + 3 5 1 + 3 6 2 + 3 7 3 + 3 8 4 + 3 9 3 + 4 0 3 + 4 1 2 + 4 2 1 + 4 3 0 + 4 5 0 + 4 6 1 + 4 7 2 + 4 8 3 + 4 9 4 + 5 0 4 + 5 1 3 + 5 2 2 + 5 3 1 + 5 4 0 + 5 6 0 + 5 7 1 + 5 8 2 + 5 9 3 + 6 0 3 + 6 1 4 + 6 2 3 + 6 3 2 + 6 4 1 + 6 5 0 + 6 7 0 + 6 8 1 + 6 9 2 + 7 0 2 + 7 1 3 + 7 2 4 + 7 3 3 + 7 4 2 + 7 5 1 + 7 6 0 + 7 8 0 + 7 9 1 + 8 0 1 + 8 1 2 + 8 2 3 + 8 3 4 + 8 4 3 + 8 5 2 + 8 6 1 + 8 7 0 + 8 9 0 + 9 0 0 + 9 1 1 + 9 2 2 + 9 3 3 + 9 4 4 + 9 5 3 + 9 6 2 + 9 7 1 + 9 8 0 + 0 1 + 1 1 + 2 1 + 3 1 + 4 1 diff --git a/test/python/data/GeneralRBM_cmp/locspn.def b/test/python/data/GeneralRBM_cmp/locspn.def new file mode 100644 index 00000000..d68cdae6 --- /dev/null +++ b/test/python/data/GeneralRBM_cmp/locspn.def @@ -0,0 +1,15 @@ +================================ +NlocalSpin 0 +================================ +========i_0LocSpn_1IteElc ====== +================================ + 0 0 + 1 0 + 2 0 + 3 0 + 4 0 + 5 0 + 6 0 + 7 0 + 8 0 + 9 0 diff --git a/test/python/data/GeneralRBM_cmp/modpara.def b/test/python/data/GeneralRBM_cmp/modpara.def new file mode 100644 index 00000000..9ca78fff --- /dev/null +++ b/test/python/data/GeneralRBM_cmp/modpara.def @@ -0,0 +1,33 @@ +-------------------- +Model_Parameters 0 +-------------------- +VMC_Cal_Parameters +-------------------- +CDataFileHead zvo +CParaFileHead zqp +-------------------- +NVMCCalMode 0 +-------------------- +NDataIdxStart 1 +NDataQtySmp 1 +-------------------- +Nsite 10 +Ncond 10 +2Sz 0 +NSPGaussLeg 1 +NSPStot 0 +NMPTrans 1 +NSROptItrStep 1500 +NSROptItrSmp 100 +DSROptRedCut 1e-10 +DSROptStaDel 0.0010000000 +DSROptStepDt 0.0030000000 +NVMCWarmUp 10 +NVMCInterval 1 +NVMCSample 100 +NExUpdatePath 0 +NSplitSize 1 +NStore 1 +NSRCG 0 +NneuronGeneral 40 +RndSeed 12395 diff --git a/test/python/data/GeneralRBM_cmp/namelist.def b/test/python/data/GeneralRBM_cmp/namelist.def new file mode 100644 index 00000000..5b5dfbe4 --- /dev/null +++ b/test/python/data/GeneralRBM_cmp/namelist.def @@ -0,0 +1,13 @@ + ModPara modpara.def + LocSpin locspn.def + Trans trans.def + CoulombIntra coulombintra.def + OneBodyG greenone.def + TwoBodyG greentwo.def + Gutzwiller gutzwilleridx.def + Jastrow jastrowidx.def + Orbital orbitalidx.def + TransSym qptransidx.def +GeneralRBM_HiddenLayer rbm_hlayeridx.def +GeneralRBM_PhysLayer rbm_playeridx.def +GeneralRBM_PhysHidden rbm_phidx.def diff --git a/test/python/data/GeneralRBM_cmp/orbitalidx.def b/test/python/data/GeneralRBM_cmp/orbitalidx.def new file mode 100644 index 00000000..b7d8a4fb --- /dev/null +++ b/test/python/data/GeneralRBM_cmp/orbitalidx.def @@ -0,0 +1,115 @@ +============================================= +NOrbitalIdx 10 +ComplexType 1 +============================================= +============================================= + 0 0 0 + 0 1 1 + 0 2 2 + 0 3 3 + 0 4 4 + 0 5 5 + 0 6 6 + 0 7 7 + 0 8 8 + 0 9 9 + 1 0 9 + 1 1 0 + 1 2 1 + 1 3 2 + 1 4 3 + 1 5 4 + 1 6 5 + 1 7 6 + 1 8 7 + 1 9 8 + 2 0 8 + 2 1 9 + 2 2 0 + 2 3 1 + 2 4 2 + 2 5 3 + 2 6 4 + 2 7 5 + 2 8 6 + 2 9 7 + 3 0 7 + 3 1 8 + 3 2 9 + 3 3 0 + 3 4 1 + 3 5 2 + 3 6 3 + 3 7 4 + 3 8 5 + 3 9 6 + 4 0 6 + 4 1 7 + 4 2 8 + 4 3 9 + 4 4 0 + 4 5 1 + 4 6 2 + 4 7 3 + 4 8 4 + 4 9 5 + 5 0 5 + 5 1 6 + 5 2 7 + 5 3 8 + 5 4 9 + 5 5 0 + 5 6 1 + 5 7 2 + 5 8 3 + 5 9 4 + 6 0 4 + 6 1 5 + 6 2 6 + 6 3 7 + 6 4 8 + 6 5 9 + 6 6 0 + 6 7 1 + 6 8 2 + 6 9 3 + 7 0 3 + 7 1 4 + 7 2 5 + 7 3 6 + 7 4 7 + 7 5 8 + 7 6 9 + 7 7 0 + 7 8 1 + 7 9 2 + 8 0 2 + 8 1 3 + 8 2 4 + 8 3 5 + 8 4 6 + 8 5 7 + 8 6 8 + 8 7 9 + 8 8 0 + 8 9 1 + 9 0 1 + 9 1 2 + 9 2 3 + 9 3 4 + 9 4 5 + 9 5 6 + 9 6 7 + 9 7 8 + 9 8 9 + 9 9 0 + 0 1 + 1 1 + 2 1 + 3 1 + 4 1 + 5 1 + 6 1 + 7 1 + 8 1 + 9 1 diff --git a/test/python/data/GeneralRBM_cmp/qptransidx.def b/test/python/data/GeneralRBM_cmp/qptransidx.def new file mode 100644 index 00000000..d801ce5f --- /dev/null +++ b/test/python/data/GeneralRBM_cmp/qptransidx.def @@ -0,0 +1,16 @@ +============================================= +NQPTrans 1 +============================================= +======== TrIdx_TrWeight_and_TrIdx_i_xi ====== +============================================= +0 1.00000 + 0 0 0 + 0 1 1 + 0 2 2 + 0 3 3 + 0 4 4 + 0 5 5 + 0 6 6 + 0 7 7 + 0 8 8 + 0 9 9 diff --git a/test/python/data/GeneralRBM_cmp/rbm_hlayeridx.def b/test/python/data/GeneralRBM_cmp/rbm_hlayeridx.def new file mode 100644 index 00000000..b07a3b2f --- /dev/null +++ b/test/python/data/GeneralRBM_cmp/rbm_hlayeridx.def @@ -0,0 +1,49 @@ +-------------------- +NRBM_HiddenLayerIdx 4 +ComplexType 1 +k RBM_HiddenLayer_Idx +-------------------- +0 0 +1 0 +2 0 +3 0 +4 0 +5 0 +6 0 +7 0 +8 0 +9 0 +10 1 +11 1 +12 1 +13 1 +14 1 +15 1 +16 1 +17 1 +18 1 +19 1 +20 2 +21 2 +22 2 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b/test/python/data/GeneralRBM_cmp/trans.def new file mode 100644 index 00000000..ae53a747 --- /dev/null +++ b/test/python/data/GeneralRBM_cmp/trans.def @@ -0,0 +1,45 @@ +======================== +NTransfer 40 +======================== +========i_j_s_tijs====== +======================== + 1 0 0 0 1.000000000000000 0.000000000000000 + 0 0 1 0 1.000000000000000 -0.000000000000000 + 1 1 0 1 1.000000000000000 0.000000000000000 + 0 1 1 1 1.000000000000000 -0.000000000000000 + 2 0 1 0 1.000000000000000 0.000000000000000 + 1 0 2 0 1.000000000000000 -0.000000000000000 + 2 1 1 1 1.000000000000000 0.000000000000000 + 1 1 2 1 1.000000000000000 -0.000000000000000 + 3 0 2 0 1.000000000000000 0.000000000000000 + 2 0 3 0 1.000000000000000 -0.000000000000000 + 3 1 2 1 1.000000000000000 0.000000000000000 + 2 1 3 1 1.000000000000000 -0.000000000000000 + 4 0 3 0 1.000000000000000 0.000000000000000 + 3 0 4 0 1.000000000000000 -0.000000000000000 + 4 1 3 1 1.000000000000000 0.000000000000000 + 3 1 4 1 1.000000000000000 -0.000000000000000 + 5 0 4 0 1.000000000000000 0.000000000000000 + 4 0 5 0 1.000000000000000 -0.000000000000000 + 5 1 4 1 1.000000000000000 0.000000000000000 + 4 1 5 1 1.000000000000000 -0.000000000000000 + 6 0 5 0 1.000000000000000 0.000000000000000 + 5 0 6 0 1.000000000000000 -0.000000000000000 + 6 1 5 1 1.000000000000000 0.000000000000000 + 5 1 6 1 1.000000000000000 -0.000000000000000 + 7 0 6 0 1.000000000000000 0.000000000000000 + 6 0 7 0 1.000000000000000 -0.000000000000000 + 7 1 6 1 1.000000000000000 0.000000000000000 + 6 1 7 1 1.000000000000000 -0.000000000000000 + 8 0 7 0 1.000000000000000 0.000000000000000 + 7 0 8 0 1.000000000000000 -0.000000000000000 + 8 1 7 1 1.000000000000000 0.000000000000000 + 7 1 8 1 1.000000000000000 -0.000000000000000 + 9 0 8 0 1.000000000000000 0.000000000000000 + 8 0 9 0 1.000000000000000 -0.000000000000000 + 9 1 8 1 1.000000000000000 0.000000000000000 + 8 1 9 1 1.000000000000000 -0.000000000000000 + 0 0 9 0 1.000000000000000 0.000000000000000 + 9 0 0 0 1.000000000000000 -0.000000000000000 + 0 1 9 1 1.000000000000000 0.000000000000000 + 9 1 0 1 1.000000000000000 -0.000000000000000 diff --git a/test/python/runtest_expert.py b/test/python/runtest_expert.py new file mode 100644 index 00000000..508406bb --- /dev/null +++ b/test/python/runtest_expert.py @@ -0,0 +1,50 @@ +from __future__ import print_function + +import os +import shutil +import subprocess +import sys + +import numpy as np + + +def read_out(filename): + # drop the first two columns + array = np.loadtxt(filename, dtype="float").astype("float") + return array + + +if len(sys.argv) == 1: + print("usage: {} ".format(sys.argv[0])) + sys.exit(-1) + +rootdir = os.getcwd() +refdir = os.path.join(rootdir, "data", sys.argv[1]) +workdir = os.path.join(rootdir, "work", sys.argv[1]) +if os.path.exists(workdir): + shutil.rmtree(workdir) +os.makedirs(workdir) +os.chdir(workdir) + +#copy *.def from refdir +os.system("cp %s/*.def ." % refdir) + +bin_to_test = os.path.join(rootdir, "..", "..", "src", "mVMC", "vmc.out") + +#result = subprocess.call([bin_to_test, "-s", "%s/StdFace.def" % refdir]) +#result = subprocess.call([bin_to_test, "-e", "%s/namelist.def" % refdir, "%s/initial.def" % refdir]) +result = subprocess.call([bin_to_test, "-e", "namelist.def", "initial.def"]) +if result != 0: + sys.exit(result) + +array_calc = read_out("./output/zqp_opt.dat")[0:2] +ref_ave = read_out("%s/ref/ref_mean.dat" % refdir)[0:2] +ref_std = read_out("%s/ref/ref_std.dat" % refdir)[0:2] + +result = 0 +for diff, s in zip(array_calc - ref_ave, ref_std): + diff = abs(diff) + if diff >= 3 * s and diff >= 1e-8: + result = -1 + +sys.exit(result)