convert h5 orbs from spherical to Cartesian

CMake/run_pyscf.cmake

@@ -29,3 +29,13 @@ function(SOFTLINK_H5 SOURCE TARGET PREFIX FILENAME TEST_NAME)
   set_tests_properties(LINK_${SOURCE}_TO_${TARGET} PROPERTIES DEPENDS ${SOURCE})
   set_property(TEST LINK_${SOURCE}_TO_${TARGET} APPEND PROPERTY LABELS "converter")
 endfunction()
+
+function(RUN_PYSCF_S2C BASE_NAME H5_INPUT TEST_NAME)	
+  set(MY_WORKDIR ${CMAKE_CURRENT_BINARY_DIR}/${BASE_NAME})
+  add_test(NAME ${TEST_NAME} COMMAND python3 ${qmcpack_SOURCE_DIR}/src/QMCTools/PyscfSphToCart.py
+	                    -o ${MY_WORKDIR}/${H5_INPUT}_cart.h5 ${MY_WORKDIR}/${H5_INPUT}_sph.h5)
+  set_property(
+    TEST ${TEST_NAME}
+    APPEND
+    PROPERTY LABELS "converter;s2c")
+endfunction()

examples/solids/pyscf-inputs/he2_1x1x1_ae/he2_1x1x1_sph2cart.py

@@ -0,0 +1,64 @@
+#!/usr/bin/env python
+
+'''
+Gamma point Hartree-Fock/DFT
+
+The 2-electron integrals are computed using Poisson solver with FFT by default.
+In most scenario, it should be used with pseudo potential.
+'''
+
+# Note import path which is different to molecule code
+from pyscf.pbc import gto, scf, dft
+from pyscf import gto as Mgto
+import numpy as np
+
+l_to_char = 'spdfghi'
+
+def bas_str(l):
+    return f'''
+    O {l.upper()}
+     10 0.2
+     3 0.8
+     1 0.4
+     '''
+def bas_str_n(n):
+    return bas_str(l_to_char[n])
+
+def mkcell(l):
+    cell = gto.Cell()
+    alat = 6.0
+    clat = 20.0
+    cell.a = np.array([
+        [alat, 0, 0],
+        [-0.5*alat, 0.5*alat*np.sqrt(3.0), 0],
+        [0, 0, clat]])
+    cell.atom = [
+            ['He', [0.59*alat, 0.1, 0.5*clat]],
+            ['He', [0.35*alat, 0.25*np.sqrt(3.0)*alat, 0.5*clat]]]
+
+    cell.basis = {'He': Mgto.parse(''.join(bas_str(i) for i in l))}
+    cell.verbose = 0
+    cell.cart = False
+    cell.build()
+    return cell
+
+def runscf(l):
+    cell = mkcell(l)
+    mf = scf.RHF(cell).density_fit(auxbasis='weigend')
+    mf.conv_tol = 1e-12
+    ehf = mf.kernel()
+    #import sys
+    #sys.path.append(f'{QMCROOT}/src/QMCTools')
+    from PyscfToQmcpack import savetoqmcpack
+    savetoqmcpack(cell,mf,title=f'he_{l}_sph')
+    #from PyscfSphToCart import qmch5
+    #qh5 = qmch5(f'he_{l}_sph.h5')
+    #qh5.generate_h5(newpath = f'he_{l}_cart.h5')
+    return
+
+# add higher l when supported in QMCPACK
+#for lbas in 'pdfghi':
+for lbas in 'pdfgh':
+    # run scf with 'sp', 'sd', 'sf', ... basis
+    # need 2+ shells at a time to verify correct relative normalization between shells of different l
+    runscf('s'+lbas)

tests/pyscf/CMakeLists.txt

@@ -6,7 +6,9 @@ include("${qmcpack_SOURCE_DIR}/CMake/run_pyscf.cmake")
 set(LAST_TEST_NAME "NONE")
 set(PYSCF_TEST_NAME "NONE")
 
-run_pyscf_test(pyscf-diamond_1x1x1_pp_LCAO ${qmcpack_SOURCE_DIR}/examples/solids/pyscf-inputs diamondC_1x1x1_pp_LCAO
+################################################################################
+
+run_pyscf_test(pyscf-diamond_1x1x1_pp_LCAO ${qmcpack_SOURCE_DIR}/examples/solids/pyscf-inputs/diamondC_1x1x1_pp diamondC_1x1x1_pp_LCAO
                PYSCF_TEST_NAME)
 
 set_tests_properties(${PYSCF_TEST_NAME} PROPERTIES PASS_REGULAR_EXPRESSION "successfully saved to QMCPACK HDF5")
@@ -44,7 +46,9 @@ if(${THIS_TEST_NAME})
     PROPERTY LABELS "converter")
 endif()
 
-run_pyscf_test(pyscf-diamond_1x1x1_pp_Bspline ${qmcpack_SOURCE_DIR}/examples/solids/pyscf-inputs
+################################################################################
+
+run_pyscf_test(pyscf-diamond_1x1x1_pp_Bspline ${qmcpack_SOURCE_DIR}/examples/solids/pyscf-inputs/diamondC_1x1x1_pp
                diamondC_1x1x1_pp_Bspline PYSCF_TEST_NAME)
 
 set_tests_properties(${PYSCF_TEST_NAME} PROPERTIES PASS_REGULAR_EXPRESSION "successfully saved to QMCPACK HDF5")
@@ -69,3 +73,169 @@ if(${THIS_TEST_NAME})
   set_tests_properties(${THIS_TEST_NAME}-1-16 PROPERTIES DEPENDS ${LAST_TEST_NAME})
   set_property(TEST ${THIS_TEST_NAME}-1-16 APPEND PROPERTY LABELS "converter")
 endif()
+
+################################################################################
+
+# PYSCF_TEST_NAME set to pyscf-he2_1x1x1_sph2cart
+# copy src dir to workdir
+# add pyscf test: pyscf-he2_1x1x1_sph2cart
+#    python he2_1x1x1_sph2cart.py
+run_pyscf_test(pyscf-he2_1x1x1_sph ${qmcpack_SOURCE_DIR}/examples/solids/pyscf-inputs/he2_1x1x1_ae
+	he2_1x1x1_sph2cart PYSCF_TEST_NAME)
+
+set_property(TEST ${PYSCF_TEST_NAME} APPEND PROPERTY LABELS "s2c")
+
+run_pyscf_s2c(${PYSCF_TEST_NAME} he_sp ${PYSCF_TEST_NAME}_sp_s2c)
+
+softlink_h5(${PYSCF_TEST_NAME} he2_1x1x1_ae-vmc_sp_s2c_noj-1-16 he_sp_cart he_sp_cart.h5
+	    LAST_TEST_NAME)
+
+  list(APPEND HE2_SP_SCALARS "totenergy" "-2.32676861 0.0863")
+  list(APPEND HE2_SP_SCALARS "kinetic" "16.23198428 0.1117")
+  list(APPEND HE2_SP_SCALARS "potential" "-18.55875289 0.1136")
+  list(APPEND HE2_SP_SCALARS "eeenergy" "4.59673345 0.0174")
+  list(APPEND HE2_SP_SCALARS "ionion" "0.86420131 0.0001")
+  list(APPEND HE2_SP_SCALARS "samples" "16000 0.0")
+
+set(THIS_TEST_NAME "${PYSCF_TEST_NAME}-he2_1x1x1_ae-vmc_sp_s2c_noj")
+
+qmc_run_and_check(
+  ${THIS_TEST_NAME}
+  "${qmcpack_SOURCE_DIR}/tests/solids/he2_1x1x1_ae"
+  he2_sp_cart
+  he2_sp_cart.qmc.in-wfnoj.xml
+  1
+  16
+  TRUE
+  0
+  HE2_SP_SCALARS # VMC
+  )
+
+if(${THIS_TEST_NAME})
+  set_tests_properties(${THIS_TEST_NAME}-1-16 PROPERTIES DEPENDS ${LAST_TEST_NAME})
+  set_property(TEST ${THIS_TEST_NAME}-1-16 APPEND PROPERTY LABELS "converter")
+endif()
+
+run_pyscf_s2c(${PYSCF_TEST_NAME} he_sd ${PYSCF_TEST_NAME}_sd_s2c)
+
+softlink_h5(${PYSCF_TEST_NAME} he2_1x1x1_ae-vmc_sd_s2c_noj-1-16 he_sd_cart he_sd_cart.h5
+            LAST_TEST_NAME)
+
+  list(APPEND HE2_SD_SCALARS "totenergy" "-2.32942007 0.0835")
+  list(APPEND HE2_SD_SCALARS "kinetic" "16.21547981 0.1067")
+  list(APPEND HE2_SD_SCALARS "potential" "-18.54489989 0.1189")
+  list(APPEND HE2_SD_SCALARS "eeenergy" "4.59377532 0.0184")
+  list(APPEND HE2_SD_SCALARS "ionion" "0.86420131 0.0001")
+  list(APPEND HE2_SD_SCALARS "samples" "16000 0.0")
+
+set(THIS_TEST_NAME "${PYSCF_TEST_NAME}-he2_1x1x1_ae-vmc_sd_s2c_noj")
+
+qmc_run_and_check(
+  ${THIS_TEST_NAME}
+  "${qmcpack_SOURCE_DIR}/tests/solids/he2_1x1x1_ae"
+  he2_sd_cart
+  he2_sd_cart.qmc.in-wfnoj.xml
+  1
+  16
+  TRUE
+  0
+  HE2_SD_SCALARS # VMC
+  )
+
+if(${THIS_TEST_NAME})
+  set_tests_properties(${THIS_TEST_NAME}-1-16 PROPERTIES DEPENDS ${LAST_TEST_NAME})
+  set_property(TEST ${THIS_TEST_NAME}-1-16 APPEND PROPERTY LABELS "converter")
+endif()
+
+run_pyscf_s2c(${PYSCF_TEST_NAME} he_sf ${PYSCF_TEST_NAME}_sf_s2c)
+
+softlink_h5(${PYSCF_TEST_NAME} he2_1x1x1_ae-vmc_sf_s2c_noj-1-16 he_sf_cart he_sf_cart.h5
+            LAST_TEST_NAME)
+
+  list(APPEND HE2_SF_SCALARS "totenergy" "-2.35068897 0.1249")
+  list(APPEND HE2_SF_SCALARS "kinetic" "16.20083403 0.1568")
+  list(APPEND HE2_SF_SCALARS "potential" "-18.55152300 0.1705")
+  list(APPEND HE2_SF_SCALARS "eeenergy" "4.59192604 0.0261")
+  list(APPEND HE2_SF_SCALARS "ionion" "0.86420131 0.0001")
+  list(APPEND HE2_SF_SCALARS "samples" "16000 0.0")
+
+set(THIS_TEST_NAME "${PYSCF_TEST_NAME}-he2_1x1x1_ae-vmc_sf_s2c_noj")
+
+qmc_run_and_check(
+  ${THIS_TEST_NAME}
+  "${qmcpack_SOURCE_DIR}/tests/solids/he2_1x1x1_ae"
+  he2_sf_cart
+  he2_sf_cart.qmc.in-wfnoj.xml
+  1
+  16
+  TRUE
+  0
+  HE2_SF_SCALARS # VMC
+  )
+
+if(${THIS_TEST_NAME})
+  set_tests_properties(${THIS_TEST_NAME}-1-16 PROPERTIES DEPENDS ${LAST_TEST_NAME})
+  set_property(TEST ${THIS_TEST_NAME}-1-16 APPEND PROPERTY LABELS "converter")
+endif()
+
+run_pyscf_s2c(${PYSCF_TEST_NAME} he_sg ${PYSCF_TEST_NAME}_sg_s2c)
+
+softlink_h5(${PYSCF_TEST_NAME} he2_1x1x1_ae-vmc_sg_s2c_noj-1-16 he_sg_cart he_sg_cart.h5
+            LAST_TEST_NAME)
+
+  list(APPEND HE2_SG_SCALARS "totenergy" "-2.30636188 0.1233")
+  list(APPEND HE2_SG_SCALARS "kinetic" "16.21415978 0.1493")
+  list(APPEND HE2_SG_SCALARS "potential" "-18.52052166 0.1655")
+  list(APPEND HE2_SG_SCALARS "eeenergy" "4.59711595 0.0251")
+  list(APPEND HE2_SG_SCALARS "ionion" "0.86420131 0.0001")
+  list(APPEND HE2_SG_SCALARS "samples" "16000 0.0")
+
+  set(THIS_TEST_NAME "${PYSCF_TEST_NAME}-he2_1x1x1_ae-vmc_sg_s2c_noj")
+
+qmc_run_and_check(
+  ${THIS_TEST_NAME}
+  "${qmcpack_SOURCE_DIR}/tests/solids/he2_1x1x1_ae"
+  he2_sg_cart
+  he2_sg_cart.qmc.in-wfnoj.xml
+  1
+  16
+  TRUE
+  0
+  HE2_SG_SCALARS # VMC
+  )
+
+if(${THIS_TEST_NAME})
+  set_tests_properties(${THIS_TEST_NAME}-1-16 PROPERTIES DEPENDS ${LAST_TEST_NAME})
+  set_property(TEST ${THIS_TEST_NAME}-1-16 APPEND PROPERTY LABELS "converter")
+endif()
+
+run_pyscf_s2c(${PYSCF_TEST_NAME} he_sh ${PYSCF_TEST_NAME}_sh_s2c)
+
+softlink_h5(${PYSCF_TEST_NAME} he2_1x1x1_ae-vmc_sh_s2c_noj-1-16 he_sh_cart he_sh_cart.h5
+            LAST_TEST_NAME)
+
+  list(APPEND HE2_SH_SCALARS "totenergy" "-2.31529851 0.0837")
+  list(APPEND HE2_SH_SCALARS "kinetic" "16.21254352 0.1095")
+  list(APPEND HE2_SH_SCALARS "potential" "-18.52784203 0.1163")
+  list(APPEND HE2_SH_SCALARS "eeenergy" "4.59749106 0.0174")
+  list(APPEND HE2_SH_SCALARS "ionion" " 0.86420131 0.0001")
+  list(APPEND HE2_SH_SCALARS "samples" "16000 0.0")
+
+  set(THIS_TEST_NAME "${PYSCF_TEST_NAME}-he2_1x1x1_ae-vmc_sh_s2c_noj")
+
+qmc_run_and_check(
+  ${THIS_TEST_NAME}
+  "${qmcpack_SOURCE_DIR}/tests/solids/he2_1x1x1_ae"
+  he2_sh_cart
+  he2_sh_cart.qmc.in-wfnoj.xml
+  1 
+  16
+  TRUE
+  0
+  HE2_SH_SCALARS # VMC
+  )
+
+if(${THIS_TEST_NAME})
+  set_tests_properties(${THIS_TEST_NAME}-1-16 PROPERTIES DEPENDS ${LAST_TEST_NAME})
+  set_property(TEST ${THIS_TEST_NAME}-1-16 APPEND PROPERTY LABELS "converter")
+endif()

tests/solids/CMakeLists.txt

@@ -18,6 +18,7 @@ add_subdirectory("monoO_1x1x1_pp")
 add_subdirectory("NiO_a4_e48_pp")
 add_subdirectory("grapheneC_1x1_pp")
 add_subdirectory("InSe_a4")
+add_subdirectory("he2_1x1x1_ae")
 
 if(QMC_COMPLEX)
   add_subdirectory("bccMo_2x1x1_SOREP")

tests/solids/he2_1x1x1_ae/CMakeLists.txt

@@ -0,0 +1,100 @@
+if(NOT QMC_CUDA)
+
+  list(APPEND HE2_SP_SCALARS "totenergy" "-2.32676861 0.0863")
+  list(APPEND HE2_SP_SCALARS "kinetic" "16.23198428 0.1117")
+  list(APPEND HE2_SP_SCALARS "potential" "-18.55875289 0.1136")
+  list(APPEND HE2_SP_SCALARS "eeenergy" "4.59673345 0.0174")
+  list(APPEND HE2_SP_SCALARS "ionion" "0.86420131 0.0001")
+  list(APPEND HE2_SP_SCALARS "samples" "16000 0.0")
+
+  qmc_run_and_check(
+    short-he2_1x1x1_ae-vmc_gaussian-sp-sph_noj
+    "${qmcpack_SOURCE_DIR}/tests/solids/he2_1x1x1_ae"
+    he2_sp_sph
+    he2_sp_sph.qmc.in-wfnoj.xml
+    1
+    16
+    TRUE
+    0
+    HE2_SP_SCALARS # VMC
+  )
+
+  list(APPEND HE2_SD_SCALARS "totenergy" "-2.32942007 0.0835")
+  list(APPEND HE2_SD_SCALARS "kinetic" "16.21547981 0.1067")
+  list(APPEND HE2_SD_SCALARS "potential" "-18.54489989 0.1189")
+  list(APPEND HE2_SD_SCALARS "eeenergy" "4.59377532 0.0184")
+  list(APPEND HE2_SD_SCALARS "ionion" "0.86420131 0.0001")
+  list(APPEND HE2_SD_SCALARS "samples" "16000 0.0")
+
+  qmc_run_and_check(
+   short-he2_1x1x1_ae-vmc_gaussian-sd-sph_noj
+   "${qmcpack_SOURCE_DIR}/tests/solids/he2_1x1x1_ae"
+   he2_sd_sph
+   he2_sd_sph.qmc.in-wfnoj.xml
+   1
+   16
+   TRUE
+   0
+   HE2_SD_SCALARS # VMC
+  )
+
+  list(APPEND HE2_SF_SCALARS "totenergy" "-2.35068897 0.1249")
+  list(APPEND HE2_SF_SCALARS "kinetic" "16.20083403 0.1568")
+  list(APPEND HE2_SF_SCALARS "potential" "-18.55152300 0.1705")
+  list(APPEND HE2_SF_SCALARS "eeenergy" "4.59192604 0.0261")
+  list(APPEND HE2_SF_SCALARS "ionion" "0.86420131 0.0001")
+  list(APPEND HE2_SF_SCALARS "samples" "16000 0.0")
+
+  qmc_run_and_check(
+   short-he2_1x1x1_ae-vmc_gaussian-sf-sph_noj
+   "${qmcpack_SOURCE_DIR}/tests/solids/he2_1x1x1_ae"
+   he2_sf_sph
+   he2_sf_sph.qmc.in-wfnoj.xml
+   1
+   16
+   TRUE
+   0
+   HE2_SF_SCALARS # VMC
+  )
+
+  list(APPEND HE2_SG_SCALARS "totenergy" "-2.30636188 0.1233")
+  list(APPEND HE2_SG_SCALARS "kinetic" "16.21415978 0.1493")
+  list(APPEND HE2_SG_SCALARS "potential" "-18.52052166 0.1655")
+  list(APPEND HE2_SG_SCALARS "eeenergy" "4.59711595 0.0251")
+  list(APPEND HE2_SG_SCALARS "ionion" "0.86420131 0.0001")
+  list(APPEND HE2_SG_SCALARS "samples" "16000 0.0")
+
+  qmc_run_and_check(
+   short-he2_1x1x1_ae-vmc_gaussian-sg-sph_noj
+   "${qmcpack_SOURCE_DIR}/tests/solids/he2_1x1x1_ae"
+   he2_sg_sph
+   he2_sg_sph.qmc.in-wfnoj.xml
+   1
+   16
+   TRUE
+   0
+   HE2_SG_SCALARS # VMC
+  )
+
+  list(APPEND HE2_SH_SCALARS "totenergy" "-2.31529851 0.0837")
+  list(APPEND HE2_SH_SCALARS "kinetic" "16.21254352 0.1095")
+  list(APPEND HE2_SH_SCALARS "potential" "-18.52784203 0.1163")
+  list(APPEND HE2_SH_SCALARS "eeenergy" "4.59749106 0.0174")
+  list(APPEND HE2_SH_SCALARS "ionion" " 0.86420131 0.0001")
+  list(APPEND HE2_SH_SCALARS "samples" "16000 0.0")
+
+  qmc_run_and_check(
+   short-he2_1x1x1_ae-vmc_gaussian-sh-sph_noj
+   "${qmcpack_SOURCE_DIR}/tests/solids/he2_1x1x1_ae"
+   he2_sh_sph
+   he2_sh_sph.qmc.in-wfnoj.xml
+   1
+   16
+   TRUE
+   0
+   HE2_SH_SCALARS # VMC
+  )
+
+else()
+  message(VERBOSE "Skipping Periodic LCAO as not supported by CUDA build (QMC_CUDA=1)")
+endif()