diff --git a/Makefile.am b/Makefile.am index 626ad60..6e2f4a3 100644 --- a/Makefile.am +++ b/Makefile.am @@ -49,8 +49,6 @@ qmckl_f = include/qmckl_f.F90 qmckl_fo = include/qmckl_f.o include_HEADERS = $(qmckl_h) $(qmckl_f) -header_tests = tests/chbrclf.h tests/n2.h - QMCKL_TEST_DIR = $(abs_srcdir)/share/qmckl/test_data/ AM_CPPFLAGS = -I$(top_builddir)/src -I$(top_builddir)/include @@ -137,9 +135,9 @@ endif EXTRA_DIST += $(ORG_FILES) $(TANGLED_FILES) $(EXPORTED_FILES) -BUILT_SOURCES = $(C_FILES) $(F_FILES) $(FH_FUNC_FILES) $(FH_TYPE_FILES) $(H_FUNC_FILES) $(H_TYPE_FILES) $(H_PRIVATE_FUNC_FILES) $(H_PRIVATE_TYPE_FILES) $(qmckl_f) $(qmckl_h) $(header_tests) $(htmlize_el) +BUILT_SOURCES = $(C_FILES) $(F_FILES) $(FH_FUNC_FILES) $(FH_TYPE_FILES) $(H_FUNC_FILES) $(H_TYPE_FILES) $(H_PRIVATE_FUNC_FILES) $(H_PRIVATE_TYPE_FILES) $(qmckl_f) $(qmckl_h) $(htmlize_el) -CLEANFILES += $(BUILT_SOURCES) $(C_TEST_FILES) $(F_TEST_FILES) $(TANGLED_FILES) $(C_TEST_FILES) $(F_TEST_FILES) $(qmckl_f) $(qmckl_h) $(HTML_FILES) $(TEXT_FILES) $(EXPORTED_FILES) $(header_tests) $(htmlize_el) +CLEANFILES += $(BUILT_SOURCES) $(C_TEST_FILES) $(F_TEST_FILES) $(TANGLED_FILES) $(C_TEST_FILES) $(F_TEST_FILES) $(qmckl_f) $(qmckl_h) $(HTML_FILES) $(TEXT_FILES) $(EXPORTED_FILES) $(htmlize_el) EXTRA_DIST += \ tools/build_doc.sh \ diff --git a/include/chbrclf.h b/include/chbrclf.h new file mode 100644 index 0000000..e0a6475 --- /dev/null +++ b/include/chbrclf.h @@ -0,0 +1,59510 @@ +#define chbrclf_nucl_num ((int64_t) 5) + +double chbrclf_charge[chbrclf_nucl_num] = { 6., 1., 9., 17., 35. }; + +double chbrclf_nucl_coord[3][chbrclf_nucl_num] = +{ { 1.096243353458458e+00, 1.168459237342663e+00, 1.487097297712132e+00, 3.497663849983889e+00, -2.302574592081335e+00 }, + { 8.907054016973815e-01, 1.125660720053393e+00, 3.119652484478797e+00, -1.302920810073182e+00, -3.542027060505035e-01 }, + { 7.777092280258892e-01, 2.833370314829343e+00, -3.855438138411500e-01, -1.272220319439064e-01, -5.334129934317614e-02 } }; + +#define chbrclf_shell_num 72 +#define chbrclf_prim_num 297 +#define chbrclf_ao_num 263 + +int64_t chbrclf_basis_nucleus_index[chbrclf_nucl_num] = {0, 14, 23, 37, 53}; + +int64_t chbrclf_basis_nucleus_shell_num[chbrclf_nucl_num] = {14, 9, 14, 16, 19}; // C, H, F, Cl, Br + +int32_t chbrclf_basis_shell_ang_mom[chbrclf_shell_num] = + {0, 0, 0, 0, 0, 1, 1, 1, 1, 2, 2, 2, 3, 3, 0, 0, 0, 0, 1, 1, 1, 2, 2, 0, + 0, 0, 0, 0, 1, 1, 1, 1, 2, 2, 2, 3, 3, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 1, + 2, 2, 2, 3, 3, 0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 3, 3}; + +int64_t chbrclf_basis_shell_prim_num[chbrclf_shell_num] = + {10, 10, 1, 1, 1, 5, 1, 1, 1, 1, 1, 1, 1, 1, 5, 1, 1, 1, 1, 1, 1, 1, 1, 10, + 10, 1, 1, 1, 5, 1, 1, 1, 1, 1, 1, 1, 1, 15, 15, 15, 1, 1, 1, 9, 9, 1, 1, 1, + 1, 1, 1, 1, 1, 20, 20, 20, 20, 1, 1, 1, 13, 13, 13, 1, 1, 1, 8, 1, 1, 1, 1, + 1}; + +int64_t chbrclf_basis_shell_prim_index[chbrclf_shell_num] = + {0, 10, 20, 21, 22, 23, 28, 29, 30, 31, 32, 33, 34, 35, 36, 41, 42, 43, 44, + 45, 46, 47, 48, 49, 59, 69, 70, 71, 72, 77, 78, 79, 80, 81, 82, 83, 84, 85, + 100, 115, 130, 131, 132, 133, 142, 151, 152, 153, 154, 155, 156, 157, 158, + 159, 179, 199, 219, 239, 240, 241, 242, 255, 268, 281, 282, 283, 284, 292, + 293, 294, 295, 296}; + +double chbrclf_basis_shell_factor[chbrclf_shell_num] = + {1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., + 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., + 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., + 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.}; + +double chbrclf_basis_ao_factor[chbrclf_ao_num] = { + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.7320508075688772e+00, 1.7320508075688772e+00, 9.9999999999999978e-01, + 1.7320508075688772e+00, 9.9999999999999978e-01, 1.0000000000000000e+00, + 1.7320508075688772e+00, 1.7320508075688772e+00, 1.0000000000000000e+00, + 1.7320508075688772e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.7320508075688776e+00, 1.7320508075688776e+00, 1.0000000000000000e+00, + 1.7320508075688776e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 2.2360679774997894e+00, 2.2360679774997894e+00, 2.2360679774997898e+00, + 3.8729833462074166e+00, 2.2360679774997894e+00, 1.0000000000000000e+00, + 2.2360679774997898e+00, 2.2360679774997894e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 2.2360679774997894e+00, 2.2360679774997894e+00, + 2.2360679774997894e+00, 3.8729833462074157e+00, 2.2360679774997894e+00, + 1.0000000000000000e+00, 2.2360679774997894e+00, 2.2360679774997894e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000002e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.7320508075688774e+00, 1.7320508075688772e+00, 1.0000000000000000e+00, + 1.7320508075688774e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.7320508075688776e+00, 1.7320508075688776e+00, 1.0000000000000000e+00, + 1.7320508075688776e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000002e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.7320508075688774e+00, + 1.7320508075688774e+00, 1.0000000000000000e+00, 1.7320508075688774e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.7320508075688772e+00, + 1.7320508075688772e+00, 1.0000000000000000e+00, 1.7320508075688772e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.7320508075688774e+00, + 1.7320508075688774e+00, 1.0000000000000000e+00, 1.7320508075688774e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 2.2360679774997902e+00, + 2.2360679774997902e+00, 2.2360679774997902e+00, 3.8729833462074170e+00, + 2.2360679774997902e+00, 1.0000000000000000e+00, 2.2360679774997902e+00, + 2.2360679774997902e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 2.2360679774997902e+00, 2.2360679774997902e+00, 2.2360679774997902e+00, + 3.8729833462074170e+00, 2.2360679774997902e+00, 1.0000000000000000e+00, + 2.2360679774997902e+00, 2.2360679774997902e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.7320508075688770e+00, 1.7320508075688770e+00, + 1.0000000000000000e+00, 1.7320508075688770e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.7320508075688774e+00, 1.7320508075688774e+00, + 1.0000000000000000e+00, 1.7320508075688774e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.7320508075688770e+00, 1.7320508075688770e+00, + 1.0000000000000000e+00, 1.7320508075688770e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 2.2360679774997898e+00, 2.2360679774997898e+00, + 2.2360679774997902e+00, 3.8729833462074170e+00, 2.2360679774997898e+00, + 9.9999999999999989e-01, 2.2360679774997902e+00, 2.2360679774997898e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 2.2360679774997894e+00, + 2.2360679774997894e+00, 2.2360679774997894e+00, 3.8729833462074175e+00, + 2.2360679774997894e+00, 1.0000000000000000e+00, 2.2360679774997894e+00, + 2.2360679774997894e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.7320508075688774e+00, 1.7320508075688774e+00, + 1.0000000000000000e+00, 1.7320508075688774e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.7320508075688772e+00, 1.7320508075688772e+00, + 1.0000000000000000e+00, 1.7320508075688772e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.7320508075688776e+00, 1.7320508075688776e+00, + 1.0000000000000000e+00, 1.7320508075688776e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.7320508075688774e+00, 1.7320508075688774e+00, + 1.0000000000000000e+00, 1.7320508075688774e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 2.2360679774997898e+00, 2.2360679774997898e+00, + 2.2360679774997898e+00, 3.8729833462074170e+00, 2.2360679774997898e+00, + 1.0000000000000000e+00, 2.2360679774997898e+00, 2.2360679774997898e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 2.2360679774997902e+00, + 2.2360679774997898e+00, 2.2360679774997902e+00, 3.8729833462074170e+00, + 2.2360679774997898e+00, 1.0000000000000002e+00, 2.2360679774997902e+00, + 2.2360679774997902e+00, 1.0000000000000000e+00}; + +int64_t chbrclf_basis_ao_shell[chbrclf_ao_num] = + {0, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 9, 9, 10, 10, 10, + 10, 10, 10, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 13, + 13, 13, 13, 13, 13, 13, 13, 13, 13, 14, 15, 16, 17, 18, 18, 18, 19, 19, 19, 20, + 20, 20, 21, 21, 21, 21, 21, 21, 22, 22, 22, 22, 22, 22, 23, 24, 25, 26, 27, 28, + 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 32, 32, 32, 33, 33, 33, + 33, 33, 33, 34, 34, 34, 34, 34, 34, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 36, + 36, 36, 36, 36, 36, 36, 36, 36, 36, 37, 38, 39, 40, 41, 42, 43, 43, 43, 44, 44, + 44, 45, 45, 45, 46, 46, 46, 47, 47, 47, 48, 48, 48, 48, 48, 48, 49, 49, 49, 49, + 49, 49, 50, 50, 50, 50, 50, 50, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 52, 52, + 52, 52, 52, 52, 52, 52, 52, 52, 53, 54, 55, 56, 57, 58, 59, 60, 60, 60, 61, 61, + 61, 62, 62, 62, 63, 63, 63, 64, 64, 64, 65, 65, 65, 66, 66, 66, 66, 66, 66, 67, + 67, 67, 67, 67, 67, 68, 68, 68, 68, 68, 68, 69, 69, 69, 69, 69, 69, 70, 70, 70, + 70, 70, 70, 70, 70, 70, 70, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71}; + +double chbrclf_basis_exponent[chbrclf_prim_num] = + {8.2360000000000000e+03, 1.2350000000000000e+03, 2.8080000000000001e+02, + 7.9269999999999996e+01, 2.5590000000000000e+01, 8.9969999999999999e+00, + 3.3190000000000000e+00, 9.0590000000000004e-01, 3.6430000000000001e-01, + 1.2850000000000000e-01, 8.2360000000000000e+03, 1.2350000000000000e+03, + 2.8080000000000001e+02, 7.9269999999999996e+01, 2.5590000000000000e+01, + 8.9969999999999999e+00, 3.3190000000000000e+00, 9.0590000000000004e-01, + 3.6430000000000001e-01, 1.2850000000000000e-01, 9.0590000000000004e-01, + 1.2850000000000000e-01, 4.4019999999999997e-02, 1.8710000000000001e+01, + 4.1330000000000000e+00, 1.2000000000000000e+00, 3.8269999999999998e-01, + 1.2089999999999999e-01, 3.8269999999999998e-01, 1.2089999999999999e-01, + 3.5690000000000000e-02, 1.0970000000000000e+00, 3.1800000000000000e-01, + 1.0000000000000001e-01, 7.6100000000000001e-01, 2.6800000000000002e-01, + 3.3869999999999997e+01, 5.0949999999999998e+00, 1.1590000000000000e+00, + 3.2579999999999998e-01, 1.0270000000000000e-01, 3.2579999999999998e-01, + 1.0270000000000000e-01, 2.5260000000000001e-02, 1.4070000000000000e+00, + 3.8800000000000001e-01, 1.0199999999999999e-01, 1.0569999999999999e+00, + 2.4700000000000000e-01, 1.9500000000000000e+04, 2.9230000000000000e+03, + 6.6450000000000000e+02, 1.8750000000000000e+02, 6.0619999999999997e+01, + 2.1420000000000002e+01, 7.9500000000000002e+00, 2.2570000000000001e+00, + 8.8149999999999995e-01, 3.0409999999999998e-01, 1.9500000000000000e+04, + 2.9230000000000000e+03, 6.6450000000000000e+02, 1.8750000000000000e+02, + 6.0619999999999997e+01, 2.1420000000000002e+01, 7.9500000000000002e+00, + 2.2570000000000001e+00, 8.8149999999999995e-01, 3.0409999999999998e-01, + 2.2570000000000001e+00, 3.0409999999999998e-01, 9.1579999999999995e-02, + 4.3880000000000003e+01, 9.9260000000000002e+00, 2.9300000000000002e+00, + 9.1320000000000001e-01, 2.6719999999999999e-01, 9.1320000000000001e-01, + 2.6719999999999999e-01, 7.3609999999999995e-02, 3.1070000000000002e+00, + 8.5499999999999998e-01, 2.9199999999999998e-01, 1.9170000000000000e+00, + 7.2399999999999998e-01, 4.5610000000000000e+05, 6.8330000000000000e+04, + 1.5550000000000000e+04, 4.4050000000000000e+03, 1.4390000000000000e+03, + 5.2039999999999998e+02, 2.0309999999999999e+02, 8.3959999999999994e+01, + 3.6200000000000003e+01, 1.5830000000000000e+01, 6.3339999999999996e+00, + 2.6940000000000000e+00, 9.7680000000000000e-01, 4.3130000000000002e-01, + 1.6250000000000001e-01, 4.5610000000000000e+05, 6.8330000000000000e+04, + 1.5550000000000000e+04, 4.4050000000000000e+03, 1.4390000000000000e+03, + 5.2039999999999998e+02, 2.0309999999999999e+02, 8.3959999999999994e+01, + 3.6200000000000003e+01, 1.5830000000000000e+01, 6.3339999999999996e+00, + 2.6940000000000000e+00, 9.7680000000000000e-01, 4.3130000000000002e-01, + 1.6250000000000001e-01, 4.5610000000000000e+05, 6.8330000000000000e+04, + 1.5550000000000000e+04, 4.4050000000000000e+03, 1.4390000000000000e+03, + 5.2039999999999998e+02, 2.0309999999999999e+02, 8.3959999999999994e+01, + 3.6200000000000003e+01, 1.5830000000000000e+01, 6.3339999999999996e+00, + 2.6940000000000000e+00, 9.7680000000000000e-01, 4.3130000000000002e-01, + 1.6250000000000001e-01, 9.7680000000000000e-01, 1.6250000000000001e-01, + 5.9100000000000000e-02, 6.6329999999999995e+02, 1.5680000000000001e+02, + 4.9979999999999997e+01, 1.8420000000000002e+01, 7.2400000000000002e+00, + 2.9220000000000002e+00, 1.0220000000000000e+00, 3.8179999999999997e-01, + 1.3009999999999999e-01, 6.6329999999999995e+02, 1.5680000000000001e+02, + 4.9979999999999997e+01, 1.8420000000000002e+01, 7.2400000000000002e+00, + 2.9220000000000002e+00, 1.0220000000000000e+00, 3.8179999999999997e-01, + 1.3009999999999999e-01, 1.0220000000000000e+00, 1.3009999999999999e-01, + 4.1900000000000000e-02, 1.0460000000000000e+00, 3.4399999999999997e-01, + 1.3500000000000001e-01, 7.0599999999999996e-01, 3.1200000000000000e-01, + 1.0639000000000000e+07, 1.5934000000000000e+06, 3.6261000000000000e+05, + 1.0270000000000000e+05, 3.3501000000000000e+04, 1.2093000000000000e+04, + 4.7158999999999996e+03, 1.9555999999999999e+03, 8.5261000000000001e+02, + 3.8767000000000002e+02, 1.8268000000000001e+02, 8.8245000000000005e+01, + 3.9262999999999998e+01, 1.9234000000000002e+01, 9.4056999999999995e+00, + 4.1600999999999999e+00, 1.8995000000000000e+00, 6.0472000000000004e-01, + 3.0114000000000002e-01, 1.2515000000000001e-01, 1.0639000000000000e+07, + 1.5934000000000000e+06, 3.6261000000000000e+05, 1.0270000000000000e+05, + 3.3501000000000000e+04, 1.2093000000000000e+04, 4.7158999999999996e+03, + 1.9555999999999999e+03, 8.5261000000000001e+02, 3.8767000000000002e+02, + 1.8268000000000001e+02, 8.8245000000000005e+01, 3.9262999999999998e+01, + 1.9234000000000002e+01, 9.4056999999999995e+00, 4.1600999999999999e+00, + 1.8995000000000000e+00, 6.0472000000000004e-01, 3.0114000000000002e-01, + 1.2515000000000001e-01, 1.0639000000000000e+07, 1.5934000000000000e+06, + 3.6261000000000000e+05, 1.0270000000000000e+05, 3.3501000000000000e+04, + 1.2093000000000000e+04, 4.7158999999999996e+03, 1.9555999999999999e+03, + 8.5261000000000001e+02, 3.8767000000000002e+02, 1.8268000000000001e+02, + 8.8245000000000005e+01, 3.9262999999999998e+01, 1.9234000000000002e+01, + 9.4056999999999995e+00, 4.1600999999999999e+00, 1.8995000000000000e+00, + 6.0472000000000004e-01, 3.0114000000000002e-01, 1.2515000000000001e-01, + 1.0639000000000000e+07, 1.5934000000000000e+06, 3.6261000000000000e+05, + 1.0270000000000000e+05, 3.3501000000000000e+04, 1.2093000000000000e+04, + 4.7158999999999996e+03, 1.9555999999999999e+03, 8.5261000000000001e+02, + 3.8767000000000002e+02, 1.8268000000000001e+02, 8.8245000000000005e+01, + 3.9262999999999998e+01, 1.9234000000000002e+01, 9.4056999999999995e+00, + 4.1600999999999999e+00, 1.8995000000000000e+00, 6.0472000000000004e-01, + 3.0114000000000002e-01, 1.2515000000000001e-01, 6.0472000000000004e-01, + 1.2515000000000001e-01, 4.5593000000000002e-02, 8.6765000000000000e+03, + 2.0559000000000001e+03, 6.6623000000000002e+02, 2.5309999999999999e+02, + 1.0612000000000000e+02, 4.7241999999999997e+01, 2.1824999999999999e+01, + 9.9684000000000008e+00, 4.5171000000000001e+00, 1.9982000000000000e+00, + 7.0987999999999996e-01, 2.8144999999999998e-01, 1.0204000000000001e-01, + 8.6765000000000000e+03, 2.0559000000000001e+03, 6.6623000000000002e+02, + 2.5309999999999999e+02, 1.0612000000000000e+02, 4.7241999999999997e+01, + 2.1824999999999999e+01, 9.9684000000000008e+00, 4.5171000000000001e+00, + 1.9982000000000000e+00, 7.0987999999999996e-01, 2.8144999999999998e-01, + 1.0204000000000001e-01, 8.6765000000000000e+03, 2.0559000000000001e+03, + 6.6623000000000002e+02, 2.5309999999999999e+02, 1.0612000000000000e+02, + 4.7241999999999997e+01, 2.1824999999999999e+01, 9.9684000000000008e+00, + 4.5171000000000001e+00, 1.9982000000000000e+00, 7.0987999999999996e-01, + 2.8144999999999998e-01, 1.0204000000000001e-01, 7.0987999999999996e-01, + 1.0204000000000001e-01, 3.5142000000000000e-02, 4.0382999999999998e+02, + 1.2117000000000000e+02, 4.6344999999999999e+01, 1.9721000000000000e+01, + 8.8623999999999992e+00, 3.9962000000000000e+00, 1.7636000000000001e+00, + 7.0618999999999998e-01, 7.0618999999999998e-01, 2.6390000000000002e-01, + 1.0470000000000000e-01, 5.5149999999999999e-01, 2.5800000000000001e-01}; + +double chbrclf_basis_coefficient[chbrclf_prim_num] = + {5.3100000000000000e-04, 4.1079999999999997e-03, 2.1087000000000002e-02, + 8.1852999999999995e-02, 2.3481700000000000e-01, 4.3440099999999998e-01, + 3.4612900000000002e-01, 3.9378000000000003e-02, -8.9829999999999997e-03, + 2.3850000000000000e-03, -1.1300000000000000e-04, -8.7799999999999998e-04, + -4.5399999999999998e-03, -1.8133000000000000e-02, -5.5759999999999997e-02, + -1.2689500000000001e-01, -1.7035200000000000e-01, 1.4038200000000001e-01, + 5.9868399999999999e-01, 3.9538899999999999e-01, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.4031000000000000e-02, + 8.6865999999999999e-02, 2.9021599999999997e-01, 5.0100800000000001e-01, + 3.4340599999999999e-01, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 6.0679999999999996e-03, 4.5308000000000001e-02, 2.0282200000000000e-01, + 5.0390299999999999e-01, 3.8342100000000001e-01, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 5.0699999999999996e-04, 3.9230000000000003e-03, + 2.0199999999999999e-02, 7.9009999999999997e-02, 2.3043900000000000e-01, + 4.3287199999999998e-01, 3.4996400000000000e-01, 4.3233000000000001e-02, + -7.8919999999999997e-03, 2.3839999999999998e-03, -1.1700000000000000e-04, + -9.1200000000000005e-04, -4.7169999999999998e-03, -1.9085999999999999e-02, + -5.9655000000000000e-02, -1.4001000000000000e-01, -1.7678199999999999e-01, + 1.7162500000000000e-01, 6.0504300000000000e-01, 3.6951200000000001e-01, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.6664999999999999e-02, 1.0447200000000000e-01, 3.1725999999999999e-01, + 4.8734300000000003e-01, 3.3460400000000001e-01, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 4.9296999999999999e-05, 3.8302900000000001e-04, + 2.0085400000000001e-03, 8.3855800000000001e-03, 2.9470300000000001e-02, + 8.7832499999999994e-02, 2.1147299999999999e-01, 3.6536400000000002e-01, + 3.4088400000000002e-01, 1.0213300000000000e-01, 3.1167500000000002e-03, + 1.0575100000000000e-03, -3.7800000000000003e-04, 1.5613600000000000e-04, + -5.1412600000000003e-05, -1.3830400000000001e-05, -1.0727900000000000e-04, + -5.6508299999999997e-04, -2.3613499999999999e-03, -8.4588600000000003e-03, + -2.5963799999999999e-02, -6.8636199999999994e-02, -1.4187400000000000e-01, + -1.9931900000000000e-01, -1.9566199999999999e-02, 4.9974099999999999e-01, + 5.6373600000000001e-01, 7.9032500000000006e-02, -8.3509099999999996e-03, + 2.3245599999999998e-03, 4.1854599999999997e-06, 3.2439500000000000e-05, + 1.7110500000000001e-04, 7.1417599999999996e-04, 2.5670500000000000e-03, + 7.8855200000000000e-03, 2.1086700000000000e-02, 4.4226399999999999e-02, + 6.5167000000000003e-02, 6.0301199999999999e-03, -2.0649500000000001e-01, + -4.0587099999999998e-01, 7.5955800000000004e-02, 7.2566100000000000e-01, + 3.9442300000000002e-01, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 2.4044800000000001e-03, 1.9214800000000001e-02, + 8.8509699999999997e-02, 2.5602000000000003e-01, 4.3692700000000001e-01, + 3.5033399999999998e-01, 5.8549499999999997e-02, -4.5842299999999999e-03, + 2.2696999999999999e-03, -6.5214500000000003e-04, -5.1944499999999998e-03, + -2.4693799999999998e-02, -7.2816699999999998e-02, -1.3403000000000001e-01, + -9.4774200000000003e-02, 2.6228899999999999e-01, 5.6466700000000003e-01, + 3.4125000000000000e-01, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00, + 5.9000000000000003e-06, 4.6100000000000002e-05, 2.4220000000000001e-04, + 1.0226000000000000e-03, 3.7112999999999998e-03, 1.1978500000000000e-02, + 3.4692700000000000e-02, 8.9123900000000006e-02, 1.9345570000000001e-01, + 3.2090190000000002e-01, 3.2992329999999997e-01, 1.4941209999999999e-01, + 1.4993800000000000e-02, -9.1650000000000000e-04, 4.3800000000000002e-04, + -2.3980000000000000e-04, 7.3600000000000000e-05, -3.6699999999999998e-05, + 2.3900000000000002e-05, -5.5999999999999997e-06, -1.9000000000000000e-06, + -1.4500000000000000e-05, -7.6100000000000007e-05, -3.2100000000000000e-04, + -1.1708999999999999e-03, -3.7967999999999999e-03, -1.1230700000000000e-02, + -2.9927700000000002e-02, -7.1270600000000003e-02, -1.4031360000000001e-01, + -2.0307629999999999e-01, -9.6098500000000003e-02, 3.5580859999999997e-01, + 5.9217920000000002e-01, 2.2159770000000001e-01, 1.3764800000000001e-02, + 8.3949999999999997e-04, -4.5099999999999998e-05, -8.4999999999999999e-06, + -1.2400000000000000e-05, 6.9999999999999997e-07, 5.6999999999999996e-06, + 3.0300000000000001e-05, 1.2750000000000001e-04, 4.6589999999999999e-04, + 1.5096000000000000e-03, 4.4852000000000000e-03, 1.1983499999999999e-02, + 2.8957100000000000e-02, 5.8156600000000003e-02, 8.8813299999999998e-02, + 4.4524399999999999e-02, -2.0603869999999999e-01, -5.1270170000000004e-01, + -1.5093490000000001e-01, 6.7892030000000003e-01, 5.8176969999999995e-01, + 4.6755499999999998e-02, -1.1182500000000000e-02, 2.4402000000000000e-03, + -1.9999999999999999e-07, -1.7999999999999999e-06, -9.3000000000000007e-06, + -3.9100000000000002e-05, -1.4280000000000000e-04, -4.6279999999999997e-04, + -1.3749999999999999e-03, -3.6784000000000001e-03, -8.8981000000000008e-03, + -1.7952900000000001e-02, -2.7573199999999999e-02, -1.4095300000000000e-02, + 6.7256099999999999e-02, 1.7669280000000001e-01, 5.2886099999999998e-02, + -3.0759550000000002e-01, -4.7006579999999998e-01, 2.5587610000000000e-01, + 6.9803409999999999e-01, 2.9672559999999998e-01, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 4.3570000000000002e-04, + 3.7815000000000001e-03, 2.0478199999999998e-02, 7.9283400000000004e-02, + 2.1784729999999999e-01, 3.8785849999999999e-01, 3.5943500000000000e-01, + 1.1219949999999999e-01, 4.3873999999999996e-03, 1.7809000000000000e-03, + -4.5760000000000001e-04, 2.1220000000000001e-04, -7.3399999999999995e-05, + -1.7479999999999999e-04, -1.5263000000000000e-03, -8.3399000000000008e-03, + -3.3220300000000001e-02, -9.5418000000000003e-02, -1.8240260000000000e-01, + -1.5583079999999999e-01, 1.8678990000000001e-01, 5.4277330000000001e-01, + 3.8733089999999998e-01, 4.5306899999999997e-02, -4.3784000000000002e-03, + 1.8110999999999999e-03, 4.5099999999999998e-05, 3.9639999999999999e-04, + 2.1554999999999999e-03, 8.6719999999999992e-03, 2.4868000000000001e-02, + 4.8547199999999999e-02, 3.9615600000000001e-02, -6.0574900000000001e-02, + -1.8716990000000000e-01, -1.3777570000000000e-01, 2.9280210000000001e-01, + 5.7608959999999998e-01, 3.0786170000000002e-01, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.4732000000000000e-03, + 1.2672500000000000e-02, 5.8045100000000002e-02, 1.7051030000000000e-01, + 3.1859579999999998e-01, 3.8450230000000002e-01, 2.7377370000000001e-01, + 7.4396699999999996e-02, 1.0000000000000000e+00, 1.0000000000000000e+00, + 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00}; + +double chbrclf_basis_prim_factor[chbrclf_prim_num] = + {6.1616545431994848e+02, 1.4847738511079908e+02, 4.8888635917437597e+01, + 1.8933972232608955e+01, 8.1089160941724145e+00, 3.7024003863155635e+00, + 1.7525302846177560e+00, 6.6179013183966806e-01, 3.3419848027174592e-01, + 1.5296336817449557e-01, 6.1616545431994848e+02, 1.4847738511079908e+02, + 4.8888635917437597e+01, 1.8933972232608955e+01, 8.1089160941724145e+00, + 3.7024003863155635e+00, 1.7525302846177560e+00, 6.6179013183966806e-01, + 3.3419848027174592e-01, 1.5296336817449557e-01, 6.6179013183966806e-01, + 1.5296336817449557e-01, 6.8493225861981921e-02, 5.5466699238441954e+01, + 8.3998560685400019e+00, 1.7902622143452276e+00, 4.2905519588435126e-01, + 1.0161854305479753e-01, 4.2905519588435126e-01, 1.0161854305479753e-01, + 2.2111758010684022e-02, 1.9354014159719681e+00, 2.2164447815916102e-01, + 2.9269105913429974e-02, 7.9628755341813429e-01, 7.6077763383300537e-02, + 1.0006253235944540e+01, 2.4169531573445120e+00, 7.9610924849766440e-01, + 3.0734305383061117e-01, 1.2929684417481876e-01, 3.0734305383061117e-01, + 1.2929684417481876e-01, 4.5158041868216925e-02, 2.1842769845268308e+00, + 4.3649547399719840e-01, 8.2165651391863506e-02, 1.8135965626177861e+00, + 1.4243906834168285e-01, 1.1760777961352585e+03, 2.8332291650568584e+02, + 9.3278452222064189e+01, 3.6112790320330610e+01, 1.5483603491420400e+01, + 7.0961811262237955e+00, 3.3743135718917610e+00, 1.3123774561862465e+00, + 6.4837584903810197e-01, 2.9185854115641796e-01, 1.1760777961352585e+03, + 2.8332291650568584e+02, 9.3278452222064189e+01, 3.6112790320330610e+01, + 1.5483603491420400e+01, 7.0961811262237955e+00, 3.3743135718917610e+00, + 1.3123774561862465e+00, 6.4837584903810197e-01, 2.9185854115641796e-01, + 1.3123774561862465e+00, 2.9185854115641796e-01, 1.1864804090515012e-01, + 1.6098053319659394e+02, 2.5113539500925100e+01, 5.4641751683240054e+00, + 1.2724697488890255e+00, 2.7383291850797253e-01, 1.2724697488890255e+00, + 2.7383291850797253e-01, 5.4652635549581594e-02, 1.1967588544907814e+01, + 1.2512674783228661e+00, 1.9091033786232964e-01, 6.3658177914201666e+00, + 7.1181350527019893e-01, 1.2508497509090121e+04, 3.0120949486045815e+03, + 9.9244828879919498e+02, 3.8536256746518035e+02, 1.6651589181438584e+02, + 7.7653861740552273e+01, 3.8343569039456206e+01, 1.9768076572700657e+01, + 1.0518202315565855e+01, 5.6561481770276556e+00, 2.8455658258813377e+00, + 1.4986778401686554e+00, 7.0026807980299932e-01, 3.7931034358525295e-01, + 1.8241061862759339e-01, 1.2508497509090121e+04, 3.0120949486045815e+03, + 9.9244828879919498e+02, 3.8536256746518035e+02, 1.6651589181438584e+02, + 7.7653861740552273e+01, 3.8343569039456206e+01, 1.9768076572700657e+01, + 1.0518202315565855e+01, 5.6561481770276556e+00, 2.8455658258813377e+00, + 1.4986778401686554e+00, 7.0026807980299932e-01, 3.7931034358525295e-01, + 1.8241061862759339e-01, 1.2508497509090121e+04, 3.0120949486045815e+03, + 9.9244828879919498e+02, 3.8536256746518035e+02, 1.6651589181438584e+02, + 7.7653861740552273e+01, 3.8343569039456206e+01, 1.9768076572700657e+01, + 1.0518202315565855e+01, 5.6561481770276556e+00, 2.8455658258813377e+00, + 1.4986778401686554e+00, 7.0026807980299932e-01, 3.7931034358525295e-01, + 1.8241061862759339e-01, 7.0026807980299932e-01, 1.8241061862759339e-01, + 8.5428091252337218e-02, 4.7981915824835833e+03, 7.9090197643220097e+02, + 1.8942417420993877e+02, 5.4394140688380837e+01, 1.6928298001679121e+01, + 5.4455324755334713e+00, 1.4647169510384077e+00, 4.2779429930932966e-01, + 1.1137474138247395e-01, 4.7981915824835833e+03, 7.9090197643220097e+02, + 1.8942417420993877e+02, 5.4394140688380837e+01, 1.6928298001679121e+01, + 5.4455324755334713e+00, 1.4647169510384077e+00, 4.2779429930932966e-01, + 1.1137474138247395e-01, 1.4647169510384077e+00, 1.1137474138247395e-01, + 2.7021385701525968e-02, 1.7806964960637739e+00, 2.5432363995130330e-01, + 4.9487276238674341e-02, 6.7261264398159915e-01, 1.0710316041250582e-01, + 1.3276564169936487e+05, 3.1963453883259335e+04, 1.0531492549479324e+04, + 4.0887252186430137e+03, 1.7648322054568350e+03, 8.2188420053589937e+02, + 4.0558653897685440e+02, 2.0958978573126603e+02, 1.1245348234327012e+02, + 6.2266827352587455e+01, 3.5414274108483511e+01, 2.0520014948183928e+01, + 1.1178864762092555e+01, 6.5457935075374944e+00, 3.8278369835025656e+00, + 2.0760505305870112e+00, 1.1531599898261422e+00, 4.8873770086696849e-01, + 2.8972530369835303e-01, 1.4996269365355971e-01, 1.3276564169936487e+05, + 3.1963453883259335e+04, 1.0531492549479324e+04, 4.0887252186430137e+03, + 1.7648322054568350e+03, 8.2188420053589937e+02, 4.0558653897685440e+02, + 2.0958978573126603e+02, 1.1245348234327012e+02, 6.2266827352587455e+01, + 3.5414274108483511e+01, 2.0520014948183928e+01, 1.1178864762092555e+01, + 6.5457935075374944e+00, 3.8278369835025656e+00, 2.0760505305870112e+00, + 1.1531599898261422e+00, 4.8873770086696849e-01, 2.8972530369835303e-01, + 1.4996269365355971e-01, 1.3276564169936487e+05, 3.1963453883259335e+04, + 1.0531492549479324e+04, 4.0887252186430137e+03, 1.7648322054568350e+03, + 8.2188420053589937e+02, 4.0558653897685440e+02, 2.0958978573126603e+02, + 1.1245348234327012e+02, 6.2266827352587455e+01, 3.5414274108483511e+01, + 2.0520014948183928e+01, 1.1178864762092555e+01, 6.5457935075374944e+00, + 3.8278369835025656e+00, 2.0760505305870112e+00, 1.1531599898261422e+00, + 4.8873770086696849e-01, 2.8972530369835303e-01, 1.4996269365355971e-01, + 1.3276564169936487e+05, 3.1963453883259335e+04, 1.0531492549479324e+04, + 4.0887252186430137e+03, 1.7648322054568350e+03, 8.2188420053589937e+02, + 4.0558653897685440e+02, 2.0958978573126603e+02, 1.1245348234327012e+02, + 6.2266827352587455e+01, 3.5414274108483511e+01, 2.0520014948183928e+01, + 1.1178864762092555e+01, 6.5457935075374944e+00, 3.8278369835025656e+00, + 2.0760505305870112e+00, 1.1531599898261422e+00, 4.8873770086696849e-01, + 2.8972530369835303e-01, 1.4996269365355971e-01, 4.8873770086696849e-01, + 1.4996269365355971e-01, 7.0320786489653203e-02, 1.1936329579215313e+05, + 1.9732975244933248e+04, 4.8247000542937221e+03, 1.4389816948051262e+03, + 4.8549709936386239e+02, 1.7654297142185436e+02, 6.7240804881705529e+01, + 2.5247705079657806e+01, 9.3867385006594475e+00, 3.3864040992879496e+00, + 9.2879798315626561e-01, 2.9220769881703862e-01, 8.2205930646140513e-02, + 1.1936329579215313e+05, 1.9732975244933248e+04, 4.8247000542937221e+03, + 1.4389816948051262e+03, 4.8549709936386239e+02, 1.7654297142185436e+02, + 6.7240804881705529e+01, 2.5247705079657806e+01, 9.3867385006594475e+00, + 3.3864040992879496e+00, 9.2879798315626561e-01, 2.9220769881703862e-01, + 8.2205930646140513e-02, 1.1936329579215313e+05, 1.9732975244933248e+04, + 4.8247000542937221e+03, 1.4389816948051262e+03, 4.8549709936386239e+02, + 1.7654297142185436e+02, 6.7240804881705529e+01, 2.5247705079657806e+01, + 9.3867385006594475e+00, 3.3864040992879496e+00, 9.2879798315626561e-01, + 2.9220769881703862e-01, 8.2205930646140513e-02, 9.2879798315626561e-01, + 8.2205930646140513e-02, 2.1688183591227813e-02, 5.9876577632594533e+04, + 7.2836806319891484e+03, 1.3549226646722386e+03, 3.0376315094739988e+02, + 7.4924579607137730e+01, 1.8590543353806009e+01, 4.4423176930919421e+00, + 8.9541051939952665e-01, 8.9541051939952665e-01, 1.5992942988584680e-01, + 3.1718756222897104e-02, 3.8586186799894789e-01, 6.9839124768946298e-02}; + +#define chbrclf_mo_num ((int64_t) 224) +double chbrclf_mo_coef[chbrclf_mo_num*chbrclf_ao_num] = +{ + -1.3236952540100101e-06, + -3.6979280624901701e-06, + 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-1.0399373633960100e-02, + 1.8544199286798801e-02, + 1.9609062016889599e-03, + -4.3359107422572497e-03, + 6.9177065408825003e-03, + 1.4735621983631200e-02, + -2.6756243248021699e-02, + 6.0476281369534403e-02, + 1.1243932368207900e-01, + 4.8689349638762001e-02, + -1.5083096757426701e-01, + -2.1933101734706199e-02, + 1.0704673669396000e-02, + -4.1879604513403897e-02, + 7.8480290279247300e-02, + -3.1426040312179597e-02, + -4.3971461996045402e-02, + 2.0721864861171300e-02, + 1.6075552229655499e-02, + -1.9227866354012000e-02, + -1.7157379242548801e-02, + -3.3333336698595999e-02, + 1.8001150662375501e-03, + 1.1765680441723001e-02, + 3.1744698565732303e-02, + -6.1725712909823103e-03, + -2.3362366138957300e-02, + 1.7388907400913100e-02, + -3.3148853376315300e-05, + 9.7575837453676498e-02, + 3.2230542483684697e-02, + -1.8737854044233601e-02, + 6.8619362717642005e-02, + 1.8782633221696200e-02, + -4.9122225328586497e-02, + -9.0567414149137007e-03, + -3.1672018687019202e-02, + -1.7272788904608299e-02, + 1.7781695365902999e-04, + 1.3766260712558499e-03, + 7.0767355136266401e-03, + 1.4479699146238799e-02, + 1.1539179435004300e-01, + -1.9937187502148801e+00, + -3.0097842557924798e-01, + -4.0871607183434397e-02, + -6.4441510180406397e-03, + -1.4701804423339900e-02, + -4.1753506101252502e-01, + -6.8001585109829704e-02, + -1.4945106749427500e-01, + -1.1838496018170901e+00, + -2.0045447118735599e-01, + -4.2197796659437298e-01, + 4.8102769337287998e-01, + 6.7264426302798802e-02, + 1.7732970181562899e-01, + -5.2377872514638901e-01, + -3.0447428843661600e-01, + -1.7757585414068700e-01, + 2.2882906518778001e-02, + -1.2205511307201799e-02, + -3.7635427455462903e-02, + 4.2852489840610299e-03, + 7.0521895221206698e-04, + 3.4837318684699100e-03, + -3.0537445907149602e-03, + 4.9484369826243097e-04, + -1.2315194978177900e-03, + -3.0229464414296799e-02, + -1.8249213389746000e-02, + -1.7861865614673698e-02, + 1.7009551845281402e-02, + -1.4193018387527599e-03, + 1.3219786855635100e-02, + -2.8081319192144599e-01, + -1.2680124001026399e-01, + -1.8754508076751800e-01, + 1.5562856914765699e-01, + -9.6315129862326904e-02, + 1.2518435884991300e-01, + -8.8012614171633904e-02, + -8.0006884565176600e-02, + -1.0867442438349900e-01, + -7.6681177123180998e-03, + -1.0718207078113801e-02, + 9.5681266853344799e-02, + -4.2811412781051897e-02, + -1.7542361036119399e-02, + -4.1832260542279801e-02, + 4.9586362672370501e-02, + -2.2966348765517799e-02, + 7.8508951086686696e-03, + 2.1778987503318699e-02, + 3.5528147171642502e-04, + -1.1677139803769500e-02, + 3.0915333478211900e-02, + -2.8429618752747101e-03, + -1.6828898070917999e-02, + -4.4705784659149303e-02, + -2.6554548067094400e-02, + -6.0053343427481698e-02, + 3.0369438784759398e-02, + 6.0039275158087898e-03, + 3.1914848595391399e-02, + 8.7735640797832106e-03, + 9.5336886556143807e-03, +}; + +#define chbrclf_elec_up_num ((int64_t) 34) +#define chbrclf_elec_dn_num ((int64_t) 34) +#define chbrclf_elec_num ((int64_t) 68) +#define chbrclf_walk_num ((int64_t) 2) + +double chbrclf_elec_coord[chbrclf_walk_num][chbrclf_elec_num][3] = { { + {-2.26995253563, -5.15737533569, -2.22940072417}, + { 3.51983380318, -1.08717381954, -1.19617708027}, + {-1.66791832447, -3.11651110649, 2.11557179689}, + {-2.54040765762, -6.29868507385, 1.97103276849}, + {-2.29463744164, -3.35111081600, -5.44719845057}, + {-2.78860569000, -3.85001629591, 1.48611024022}, + { 1.26378631592, 3.41475939751, -2.98826307058}, + { 1.09431362152, 8.47581565380, 7.57644295692}, + { 3.76009845734, -1.30891036987, -1.30899637938}, + {-2.40264558792, -4.04087215662, 9.50866565108}, + { 3.04867124557, -6.51501715183, -4.97306495905}, + { 3.84830522537, -1.05451405048, -2.95348644257}, + { 3.50539922714, -1.34033131599, -4.16487485170}, + {-2.73639702797, -4.54458445311, 4.83948200941}, + {-2.10262560844, 4.50256705284, 8.65258097649}, + {-2.21880722046, -1.73338234425, -9.46770235896}, + {-1.88443505764, -3.78501087427, -4.88811969757}, + {-2.49273109436, -8.57867524028, -3.68066996336}, + {-3.13859176636, 1.89580932260, -7.63508498668}, + {-2.14591693878, -6.56111717224, -6.69820383191}, + {-1.92061448097, -1.09247815609, 6.60725891589}, + { 6.78668081760, 1.96723997593, 4.59519505501}, + { 3.13553071022, -1.15522086620, 5.73987923563}, + {-2.29674005508, -3.97602945566, -8.58206078410}, + { 1.61597287655, 7.94150531292, 1.39395284653}, + { 9.63889718056, 3.76062178612, -2.30398878455}, + { 1.49050402641, 2.90106987953, -1.05920815468}, + { 8.01355421543, 2.98550319672, -1.37276327610}, + { 4.67240428925, -1.42258465290, -7.31541633606}, + { 4.78209877014, -1.97110056877, -6.36375367641}, + { 3.47065544128, -1.58680915833, 8.09270441532}, + { 2.78402256966, -1.61627101898, -1.14950299263}, + {-2.43154764175, -4.92580950260, -5.94577729702}, + {-2.07331848145, -8.07791411877, -5.79017937183}, + {-2.20136833191, -2.79306620359, 1.49220023304}, + { 3.50646018982, -1.30311572552, -1.54289022088}, + {-2.57634282112, -2.89503604174, -1.62051007152}, + {-2.28945779800, -3.16228151321, 1.58045440912}, + {-1.96759450436, -1.22897170484, 3.13766419888}, + {-2.32720947266, -4.58756178617, -1.04388400912}, + { 1.34714412689, 3.28201150894, -3.74540209770}, + { 1.02136373520, 8.49682748317, 8.75190198421}, + { 3.80308532715, -9.79767143726, -7.25016415118}, + {-1.72578215599, 5.16327172518, -1.34024426341}, + { 2.54812169075, -1.19696271420, -4.35636699200}, + { 3.44056987762, -1.42631483078, -1.80410727859}, + { 3.56901502609, -1.25196957588, 2.14892253280}, + {-2.25152993202, -3.58026176691, -2.36085981131}, + {-1.81981575489, -1.61404407024, 6.01518213749}, + {-2.34611868858, 5.45890212059, 1.05074942112}, + {-2.48747754097, 3.01646441221, -2.20733918250}, + {-2.08608031273, -4.99503910542, 1.22879549861}, + {-2.62009620667, -4.38899755478, -2.94447898865}, + {-2.46968364716, -2.14957594872, -4.44929867983}, + {-2.27588725090, -4.03139829636, -1.34325772524}, + { 2.07814240456, 3.53174304962, 4.32420790195}, + { 3.19689464569, -1.74846553802, -9.51488316059}, + {-1.77437961102, 8.71710777282, 7.98717916012}, + {-2.43852794170, 1.01102793217, 1.67076694965}, + { 1.68815839291, 2.98291635513, -3.98489713669}, + { 6.72981083393, 3.35125422478, -8.33267033100}, + { 1.64096879959, 3.26126050949, -6.12493693829}, + { 3.77453780174, 4.46122527122, 6.66481316090}, + { 3.43319153786, -1.30005681515, 3.92319053411}, + { 2.63329458237, -1.30157423019, -8.17687213421}, + { 3.57572197914, -1.07295131683, -4.24419552088}, + {-2.67209243774, -1.46084114909, -1.16768456995}, + {-2.09756040573, -9.31840538979, -3.85717511177}}, + { + {-2.34410619736, -3.20016115904, -1.53496759012}, + { 3.17996025085, -1.40260577202, 1.49473607540}, + {-2.23076605797, -2.83948600292, 9.49927791953}, + {-2.43097519875, -8.68766680360, 1.60800144076}, + {-2.30478429794, -3.56340646744, -4.09480594099}, + {-2.14133548737, -1.02651178837, 4.94684696198}, + { 1.62508022785, 2.60330677032, -8.47915709019}, + { 1.27408051491, 3.01226794720, 4.51113164425}, + { 3.35605812073, -1.12264251709, -3.33058685064}, + {-2.37143301964, -5.74941754341, 8.54486040771}, + { 3.18820738792, -1.45322322845, -2.11916580796}, + { 3.41001844406, -1.34255969524, -1.54219895601}, + { 4.52576208115, -6.47054672241, -2.16511666775}, + {-2.40094542503, -7.25721180439, -1.55527725816}, + {-2.77491641045, -1.10882985592, 5.76599717140}, + {-2.20180344582, -1.91131502390, 2.21937447786}, + {-2.13283038139, -2.67622411251, -3.17741572857}, + {-2.18208360672, 5.69592237473, -2.07313925028}, + {-2.77465915680, -5.78670740128, 4.42580580711}, + {-1.85710799694, -7.07677602768, 1.04370221496}, + {-2.38139748573, -4.66007351875, -9.08390283585}, + { 2.70240306854, 4.33306598663, -4.81943219900}, + { 2.12172913551, -1.01243197918, 1.90536692739}, + {-2.59672832489, 1.63385756314, -4.87916678190}, + { 9.92364227772, 1.40893876553, 1.16456234455}, + { 1.39175999165, 3.11557602882, -4.44381356239}, + { 2.11633038521, 2.02847170830, -1.00864779949}, + { 1.14409208298, 3.74614620209, -7.69796907901}, + { 3.99155473709, -1.15835893154, -5.75888492167}, + { 3.81746459007, -1.76095283031, 3.65874171257}, + { 2.39833283424, -1.97481775284, 1.68805599213}, + { 3.50797653198, -9.54507589340, -7.73615688086}, + {-2.22397685051, -2.59196788073, -5.47018386424}, + {-2.05891585350, 5.35349249840, 8.92746448517}, + {-2.42279815674, -4.47994381189, 4.74890284240}, + { 3.47718238831, -1.31481623650, -1.13119445741}, + {-2.13573265076, -3.77991527319, 9.89178344607}, + {-2.39205574989, -4.24590885639, -2.14120149612}, + {-2.32959675789, -1.04270493612, -2.64487534761}, + {-2.28894376755, -3.51045638323, -4.60519827902}, + { 1.60694050789, 3.09509325027, -3.17743927240}, + { 8.79046201706, 1.23586606979, 1.10633921623}, + { 3.66632819176, -7.73513436317, -2.82783180475}, + {-1.56432127953, -8.28551828861, -1.27556353807}, + { 3.64514565468, -8.48878860474, 1.50680422783}, + { 3.56896424294, -1.43446743488, 2.74687930942}, + { 3.87763309479, -1.23341560364, -8.10135483742}, + {-2.39496254921, -3.45572710037, -4.26582060754}, + {-2.46606898308, -7.99975514412, 2.00696870685}, + {-2.78703904152, -5.71972310543, -1.65262192488}, + {-2.10356879234, -5.14238119124, -1.54197901487}, + {-1.46284854412, 6.09897315502, -8.87724041939}, + {-2.40337014198, 4.84354734421, 3.36634337902}, + {-2.31666541100, -3.93751084805, -5.00837624073}, + {-2.69825482368, 1.31541609764, -2.08565697074}, + { 9.76799368858, 2.24494481087, 6.91881835461}, + { 2.17129302025, -1.59818923473, 2.69582271576}, + {-1.90924882889, 1.96396946907, 1.97196662426}, + { 1.54570734501, 9.02010202408, 8.17995429039}, + { 1.24686288834, 3.31178450584, 1.26904413104}, + { 2.53851819038, 3.38208723068, -4.56276416779}, + { 9.43495273590, 3.29948759079, -1.81205761433}, + { 3.28666305542, -1.16521859169, 6.84504806995}, + { 4.27903270721, 7.15266764164, 1.18705637753}, + { 3.30623006821, -1.17509567738, -2.75256365538}, + { 4.33063077927, -6.61120176315, 1.08258962631}, + {-3.12304520607, 4.37339305878, 1.31159663200}, + {-2.16836428642, -6.58241450787, -1.20764113963}} +}; diff --git a/include/n2.h b/include/n2.h new file mode 100644 index 0000000..e403e94 --- /dev/null +++ b/include/n2.h @@ -0,0 +1,119 @@ +#define n2_nucl_num ((int64_t) 2) + +double n2_charge[n2_nucl_num] = { 5., 5.}; + +double n2_nucl_coord[3][n2_nucl_num] = +{ {0.000000, 0.000000 }, + {0.000000, 0.000000 }, + {0.000000, 2.059801 } }; + +#define n2_elec_up_num ((int64_t) 5) +#define n2_elec_dn_num ((int64_t) 5) +#define n2_elec_num ((int64_t) 10) +#define n2_walk_num ((int64_t) 2) + +double n2_elec_coord[n2_walk_num][n2_elec_num][3] = { { + {-0.250655104764153 , 0.503070975550133 , -0.166554344502303}, + {-0.587812193472177 , -0.128751981129274 , 0.187773606533075}, + { 1.61335569047166 , -0.615556732874863 , -1.43165470979934 }, + {-4.901239896295210E-003 , -1.120440036458986E-002 , 1.99761909330422 }, + { 0.766647499681200 , -0.293515395797937 , 3.66454589201239 }, + {-0.127732483187947 , -0.138975497694196 , -8.669850480215846E-002}, + {-0.232271834949124 , -1.059321673434182E-002 , -0.504862241464867}, + { 1.09360863531826 , -2.036103063808752E-003 , -2.702796910818986E-002}, + {-0.108090166832043 , 0.189161729653261 , 2.15398313919894}, + { 0.397978144318712 , -0.254277292595981 , 2.54553335476344}},{ + {-0.108090166832043 , 0.189161729653261 , 2.15398313919894}, + { 1.09360863531826 , -2.036103063808752E-003 , -2.702796910818986E-002}, + {-0.232271834949124 , -1.059321673434182E-002 , -0.504862241464867}, + {-0.127732483187947 , -0.138975497694196 , -8.669850480215846E-002}, + { 0.766647499681200 , -0.293515395797937 , 3.66454589201239 }, + {-4.901239896295210E-003 , -1.120440036458986E-002 , 1.99761909330422 }, + { 1.61335569047166 , -0.615556732874863 , -1.43165470979934 }, + {-0.587812193472177 , -0.128751981129274 , 0.187773606533075}, + {-0.250655104764153 , 0.503070975550133 , -0.166554344502303}, + { 0.397978144318712 , -0.254277292595981 , 2.54553335476344}}}; + +/* Jastrow related */ + +#define n2_type_nucl_num ((int64_t) 1) +#define n2_aord_num ((int64_t) 5) +#define n2_bord_num ((int64_t) 5) +#define n2_cord_num ((int64_t) 5) +#define n2_dim_c_vec ((int64_t) 23) + +int64_t n2_type_nucl_vector[n2_nucl_num] = { + 0, + 0}; + +double n2_a_vector[n2_aord_num + 1][n2_type_nucl_num] = { + { 0. }, + { 0. }, + {-0.380512}, + {-0.157996}, + {-0.031558}, + { 0.021512}}; + +double n2_b_vector[n2_bord_num + 1] = { + 0.5 , + 0.15366 , + 0.0672262 , + 0.02157 , + 0.0073096 , + 0.002866 }; + +double n2_c_vector[n2_dim_c_vec][n2_type_nucl_num] = { + { 5.717020e-01}, + {-5.142530e-01}, + {-5.130430e-01}, + { 9.486000e-03}, + {-4.205000e-03}, + { 4.263258e-01}, + { 8.288150e-02}, + { 5.118600e-03}, + {-2.997800e-03}, + {-5.270400e-03}, + {-7.500000e-05}, + {-8.301650e-02}, + { 1.454340e-02}, + { 5.143510e-02}, + { 9.250000e-04}, + {-4.099100e-03}, + { 4.327600e-03}, + {-1.654470e-03}, + { 2.614000e-03}, + {-1.477000e-03}, + {-1.137000e-03}, + {-4.010475e-02}, + { 6.106710e-03}}; + +double n2_c_vector_full[n2_dim_c_vec][n2_nucl_num] = { + { 5.717020e-01, 5.717020e-01}, + {-5.142530e-01, -5.142530e-01}, + {-5.130430e-01, -5.130430e-01}, + { 9.486000e-03, 9.486000e-03}, + {-4.205000e-03, -4.205000e-03}, + { 4.263258e-01, 4.263258e-01}, + { 8.288150e-02, 8.288150e-02}, + { 5.118600e-03, 5.118600e-03}, + {-2.997800e-03, -2.997800e-03}, + {-5.270400e-03, -5.270400e-03}, + {-7.500000e-05, -7.500000e-05}, + {-8.301650e-02, -8.301650e-02}, + { 1.454340e-02, 1.454340e-02}, + { 5.143510e-02, 5.143510e-02}, + { 9.250000e-04, 9.250000e-04}, + {-4.099100e-03, -4.099100e-03}, + { 4.327600e-03, 4.327600e-03}, + {-1.654470e-03, -1.654470e-03}, + { 2.614000e-03, 2.614000e-03}, + {-1.477000e-03, -1.477000e-03}, + {-1.137000e-03, -1.137000e-03}, + {-4.010475e-02, -4.010475e-02}, + { 6.106710e-03, 6.106710e-03}}; + +double n2_lkpm_of_cindex[4][n2_dim_c_vec] = { + {1, 1, 2, 0, 0, 0, 2, 1, 1, 2, 3, 0, 2, 1, 3, 0, 0, 1, 3, 1, 1, 0, 3}, + {1, 1, 3, 4, 0, 2, 2, 4, 0, 0, 2, 4, 1, 3, 1, 4, 0, 1, 1, 4, 1, 2, 0}, + {4, 1, 0, 0, 4, 2, 1, 4, 5, 0, 2, 3, 5, 0, 0, 3, 5, 1, 3, 2, 5, 0, 1}, + {2, 5, 1, 4, 1, 5, 0, 2, 1, 5, 1, 0, 1, 5, 2, 3, 0, 5, 1, 1, 0, 5, 2}}; diff --git a/org/qmckl_jastrow_champ.org b/org/qmckl_jastrow_champ.org index 76c5396..589d892 100644 --- a/org/qmckl_jastrow_champ.org +++ b/org/qmckl_jastrow_champ.org @@ -62,6 +62,9 @@ The eN and eeN parameters are the same of all identical nuclei. Warning: The types of nuclei use zero-based indexing. + The derivatives are computed with respect to the electron $i$ for + \[ r_{ij} = |r_i - r_j| \] + * Headers :noexport: #+begin_src elisp :noexport :results none (org-babel-lob-ingest "../tools/lib.org") @@ -80,6 +83,7 @@ #+begin_src c :tangle (eval c_test) :noweb yes #include "qmckl.h" +#include #include #include #ifdef HAVE_CONFIG_H @@ -125,6 +129,7 @@ int main() { #+end_src + * Context :PROPERTIES: :Name: qmckl_jastrow_champ @@ -870,7 +875,7 @@ qmckl_set_jastrow_champ_rescale_factor_en(qmckl_context context, return qmckl_failwith( context, QMCKL_INVALID_ARG_3, "qmckl_set_jastrow_champ_rescale_factor_en", - "Array too small"); + "Array too small. Expected type_nucl_num."); } @@ -1317,7 +1322,7 @@ qmckl_get_jastrow_champ_a_vector (const qmckl_context context, return qmckl_failwith( context, QMCKL_INVALID_ARG_3, "qmckl_get_jastrow_champ_a_vector", - "Array too small. Expected (ctx->jastrow_champ.aord_num + 1)*ctx->jastrow_champ.type_nucl_num"); + "Array too small. Expected (aord_num + 1)*type_nucl_num"); } memcpy(a_vector, ctx->jastrow_champ.a_vector, sze*sizeof(double)); return QMCKL_SUCCESS; @@ -1357,7 +1362,7 @@ qmckl_get_jastrow_champ_b_vector (const qmckl_context context, return qmckl_failwith( context, QMCKL_INVALID_ARG_3, "qmckl_get_jastrow_champ_b_vector", - "Array too small. Expected (ctx->jastrow_champ.bord_num + 1)"); + "Array too small. Expected bord_num + 1"); } memcpy(b_vector, ctx->jastrow_champ.b_vector, sze*sizeof(double)); return QMCKL_SUCCESS; @@ -1402,7 +1407,7 @@ qmckl_get_jastrow_champ_c_vector (const qmckl_context context, return qmckl_failwith( context, QMCKL_INVALID_ARG_3, "qmckl_get_jastrow_champ_c_vector", - "Array too small. Expected dim_c_vector * jastrow_champ.type_nucl_num"); + "Array too small. Expected dim_c_vector*type_nucl_num"); } memcpy(c_vector, ctx->jastrow_champ.c_vector, sze*sizeof(double)); return QMCKL_SUCCESS; @@ -1472,7 +1477,7 @@ qmckl_get_jastrow_champ_rescale_factor_en (const qmckl_context context, return qmckl_failwith( context, QMCKL_INVALID_ARG_3, "qmckl_get_jastrow_champ_rescale_factor_en", - "Array to small"); + "Array to small. Expected type_nucl_num."); } assert(ctx->jastrow_champ.rescale_factor_en != NULL); @@ -2205,7 +2210,7 @@ qmckl_get_jastrow_champ_factor_ee(qmckl_context context, return qmckl_failwith( context, QMCKL_INVALID_ARG_3, "qmckl_get_jastrow_champ_factor_ee", - "Array too small. Expected walker.num"); + "Array too small. Expected walk_num"); } memcpy(factor_ee, ctx->jastrow_champ.factor_ee, sze*sizeof(double)); @@ -2810,7 +2815,7 @@ qmckl_exit_code qmckl_provide_jastrow_champ_factor_ee_gl(qmckl_context context) | ~bord_num~ | ~int64_t~ | in | Number of coefficients | | ~b_vector~ | ~double[bord_num+1]~ | in | List of coefficients | | ~ee_distance_rescaled~ | ~double[walk_num][elec_num][elec_num]~ | in | Electron-electron distances | - | ~ee_distance_rescaled_gl~ | ~double[walk_num][4][elec_num][elec_num]~ | in | Electron-electron distances | + | ~ee_distance_rescaled_gl~ | ~double[walk_num][elec_num][elec_num][4]~ | in | Electron-electron distances | | ~spin_independent~ | ~int32_t~ | in | If 1, same parameters for parallel and antiparallel spins | | ~factor_ee_gl~ | ~double[walk_num][4][elec_num]~ | out | Electron-electron distances | @@ -3246,6 +3251,7 @@ assert(fabs(factor_ee_gl[0][2][0]+0.39098406960784515) < 1.e-12); printf("%f %f\n", factor_ee_gl[0][3][0],2.8650469630854483); assert(fabs(factor_ee_gl[0][3][0]-2.8650469630854483) < 1.e-12); + #+end_src *** Electron-electron rescaled distances @@ -3262,11 +3268,15 @@ assert(fabs(factor_ee_gl[0][3][0]-2.8650469630854483) < 1.e-12); **** Get #+begin_src c :comments org :tangle (eval h_func) :noweb yes -qmckl_exit_code qmckl_get_jastrow_champ_ee_distance_rescaled(qmckl_context context, double* const distance_rescaled); +qmckl_exit_code qmckl_get_jastrow_champ_ee_distance_rescaled(qmckl_context context, + double* const distance_rescaled, + int64_t const max_size); #+end_src #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none -qmckl_exit_code qmckl_get_jastrow_champ_ee_distance_rescaled(qmckl_context context, double* const distance_rescaled) +qmckl_exit_code qmckl_get_jastrow_champ_ee_distance_rescaled(qmckl_context context, + double* const distance_rescaled, + int64_t const size_max) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { return QMCKL_NULL_CONTEXT; @@ -3280,7 +3290,21 @@ qmckl_exit_code qmckl_get_jastrow_champ_ee_distance_rescaled(qmckl_context conte qmckl_context_struct* const ctx = (qmckl_context_struct*) context; assert (ctx != NULL); - size_t sze = ctx->electron.num * ctx->electron.num * ctx->electron.walker.num; + if (distance_rescaled == NULL) { + return qmckl_failwith( context, + QMCKL_INVALID_ARG_2, + "qmckl_provide_jastrow_champ_factor_ee_gl", + "Null pointer"); + } + + int64_t sze = ctx->electron.num * ctx->electron.num * ctx->electron.walker.num; + + if (size_max < sze) { + return qmckl_failwith( context, + QMCKL_INVALID_ARG_2, + "qmckl_provide_jastrow_champ_factor_ee_gl", + "Array too small. Expected elec_num*elec_num*walk_num."); + } memcpy(distance_rescaled, ctx->jastrow_champ.ee_distance_rescaled, sze * sizeof(double)); return QMCKL_SUCCESS; @@ -3553,7 +3577,7 @@ assert(qmckl_electron_provided(context)); double ee_distance_rescaled[walk_num * elec_num * elec_num]; -rc = qmckl_get_jastrow_champ_ee_distance_rescaled(context, ee_distance_rescaled); +rc = qmckl_get_jastrow_champ_ee_distance_rescaled(context, ee_distance_rescaled,walk_num*elec_num*elec_num); // (e1,e2,w) // (0,0,0) == 0. @@ -3588,11 +3612,15 @@ assert(fabs(ee_distance_rescaled[5*elec_num+6]-0.3941735387855409) < 1.e-12); **** Get #+begin_src c :comments org :tangle (eval h_func) :noweb yes -qmckl_exit_code qmckl_get_jastrow_champ_ee_distance_rescaled_gl(qmckl_context context, double* const distance_rescaled_gl); +qmckl_exit_code qmckl_get_jastrow_champ_ee_distance_rescaled_gl(qmckl_context context, + double* const distance_rescaled_gl, + const int64_t size_max); #+end_src #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none -qmckl_exit_code qmckl_get_jastrow_champ_ee_distance_rescaled_gl(qmckl_context context, double* const distance_rescaled_gl) +qmckl_exit_code qmckl_get_jastrow_champ_ee_distance_rescaled_gl(qmckl_context context, + double* const distance_rescaled_gl, + const int64_t size_max) { if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { return QMCKL_NULL_CONTEXT; @@ -3606,7 +3634,19 @@ qmckl_exit_code qmckl_get_jastrow_champ_ee_distance_rescaled_gl(qmckl_context co qmckl_context_struct* const ctx = (qmckl_context_struct*) context; assert (ctx != NULL); - size_t sze = 4 * ctx->electron.num * ctx->electron.num * ctx->electron.walker.num; + if (distance_rescaled_gl == NULL) { + return qmckl_failwith( context, + QMCKL_INVALID_ARG_2, + "qmckl_get_jastrow_champ_ee_distance_rescaled_gl", + "Null pointer."); + } + int64_t sze = 4 * ctx->electron.num * ctx->electron.num * ctx->electron.walker.num; + if (size_max < sze) { + return qmckl_failwith( context, + QMCKL_INVALID_ARG_2, + "qmckl_get_jastrow_champ_ee_distance_rescaled_gl", + "Array too small. Expected 4*elec_num*elec_num*walk_num"); + } memcpy(distance_rescaled_gl, ctx->jastrow_champ.ee_distance_rescaled_gl, sze * sizeof(double)); return QMCKL_SUCCESS; @@ -3838,31 +3878,121 @@ import numpy as np #+end_src #+begin_src c :tangle (eval c_test) +printf("ee_distance_rescaled_gl\n"); assert(qmckl_electron_provided(context)); +//---- +double fd[walk_num][elec_num][elec_num][4]; +{ + double delta_x = 0.0001; -double ee_distance_rescaled_gl[4 * walk_num * elec_num * elec_num]; -rc = qmckl_get_jastrow_champ_ee_distance_rescaled_gl(context, ee_distance_rescaled_gl); + // Finite difference coefficients for gradients + double coef[9] = { 1.0/280.0, -4.0/105.0, 1.0/5.0, -4.0/5.0, 0.0, 4.0/5.0, -1.0/5.0, 4.0/105.0, -1.0/280.0 }; -// TODO: Get exact values -//// (e1,e2,w) -//// (0,0,0) == 0. -//assert(ee_distance[0] == 0.); -// -//// (1,0,0) == (0,1,0) -//assert(ee_distance[1] == ee_distance[elec_num]); -// -//// value of (1,0,0) -//assert(fabs(ee_distance[1]-7.152322512964209) < 1.e-12); -// -//// (0,0,1) == 0. -//assert(ee_distance[elec_num*elec_num] == 0.); -// -//// (1,0,1) == (0,1,1) -//assert(ee_distance[elec_num*elec_num+1] == ee_distance[elec_num*elec_num+elec_num]); -// -//// value of (1,0,1) -//assert(fabs(ee_distance[elec_num*elec_num+1]-6.5517646321055665) < 1.e-12); + // Finite difference coefficients for Laplacian + double coef2[9]= {-1.0/560.0, 8.0/315.0, -1.0/5.0, 8.0/5.0, -205.0/72.0, 8.0/5.0, -1.0/5.0, 8.0/315.0, -1.0/560.0 }; + + qmckl_exit_code rc; + + int64_t walk_num; + rc = qmckl_get_electron_walk_num(context, &walk_num); + if (rc != QMCKL_SUCCESS) { + return rc; + } + + int64_t elec_num; + rc = qmckl_get_electron_num(context, &elec_num); + if (rc != QMCKL_SUCCESS) { + return rc; + } + + double elec_coord[walk_num][elec_num][3]; + rc = qmckl_get_electron_coord (context, 'N', &(elec_coord[0][0][0]), 3*walk_num*elec_num); + + double temp_coord[walk_num][elec_num][3]; + memcpy(&(temp_coord[0][0][0]), &(elec_coord[0][0][0]), sizeof(temp_coord)); + + double function_values[walk_num][elec_num][elec_num]; + + memset(&(fd[0][0][0][0]), 0, sizeof(fd)); + + for (int64_t i = 0; i < elec_num; i++) { + for (int64_t k = 0; k < 3; k++) { + for (int64_t m = -4; m <= 4; m++) { // Apply finite difference displacement + + for (int64_t nw=0 ; nwjastrow_champ.asymp_jasa, sze * sizeof(double)); @@ -4174,7 +4304,7 @@ qmckl_get_jastrow_champ_factor_en(qmckl_context context, return qmckl_failwith( context, QMCKL_INVALID_ARG_3, "qmckl_get_jastrow_champ_factor_en", - "Array too small. Expected walker.num"); + "Array too small. Expected walk_num"); } memcpy(factor_en, ctx->jastrow_champ.factor_en, sze*sizeof(double)); @@ -4596,7 +4726,7 @@ qmckl_get_jastrow_champ_factor_en_gl(qmckl_context context, return qmckl_failwith( context, QMCKL_INVALID_ARG_3, "qmckl_get_jastrow_champ_factor_en_gl", - "Array too small. Expected 4*walker.num*elec_num"); + "Array too small. Expected 4*walk_num*elec_num"); } memcpy(factor_en_gl, ctx->jastrow_champ.factor_en_gl, sze*sizeof(double)); @@ -5921,7 +6051,7 @@ qmckl_get_jastrow_champ_een_rescaled_e(qmckl_context context, return qmckl_failwith( context, QMCKL_INVALID_ARG_3, "qmckl_get_jastrow_champ_factor_een_rescaled_e", - "Array too small. Expected ctx->electron.num * ctx->electron.num * ctx->electron.walker.num * (ctx->jastrow_champ.cord_num + 1)"); + "Array too small. Expected elec_num*elec_num*walk_num*(cord_num + 1)"); } memcpy(distance_rescaled, ctx->jastrow_champ.een_rescaled_e, sze * sizeof(double)); @@ -6451,8 +6581,8 @@ qmckl_get_jastrow_champ_een_rescaled_e_gl(qmckl_context context, if (size_max < sze) { return qmckl_failwith( context, QMCKL_INVALID_ARG_3, - "qmckl_get_jastrow_champ_factor_een_gl", - "Array too small. Expected ctx->electron.num * 4 * ctx->electron.num * ctx->electron.walker.num * (ctx->jastrow_champ.cord_num + 1)"); + "qmckl_get_jastrow_champ_een_rescaled_e_gl", + "Array too small. Expected elec_num*4*elec_num*walk_num*(cord_num + 1)"); } memcpy(distance_rescaled, ctx->jastrow_champ.een_rescaled_e_gl, sze * sizeof(double)); @@ -6888,7 +7018,7 @@ for j in range(elec_num): for i in range(elec_num): rij_inv = 1.0 / elec_dist[i, j] for ii in range(3): - elec_dist_gl[ii, i, j] = -(elec_coord[j][ii] - elec_coord[i][ii]) * rij_inv + elec_dist_gl[ii, i, j] = (elec_coord[i][ii] - elec_coord[j][ii]) * rij_inv elec_dist_gl[3, i, j] = 2.0 * rij_inv elec_dist_gl[:, j, j] = 0.0 @@ -6949,7 +7079,6 @@ size_max=walk_num*(cord_num + 1)*elec_num*4*elec_num; rc = qmckl_get_jastrow_champ_een_rescaled_e_gl(context, &(een_rescaled_e_gl[0][0][0][0][0]),size_max); -// value of (0,0,0,2,1) assert(fabs(een_rescaled_e_gl[0][1][0][0][2] + 0.09831391870751387 ) < 1.e-12); assert(fabs(een_rescaled_e_gl[0][1][0][0][3] + 0.017204157459682526 ) < 1.e-12); assert(fabs(een_rescaled_e_gl[0][1][0][0][4] + 0.013345768421098641 ) < 1.e-12); @@ -6968,7 +7097,7 @@ assert(fabs(een_rescaled_e_gl[0][2][1][0][5] + 0.5416751547830984 ) < 1.e-12 \] where \(R_{i\alpha}\) is the matrix of electron-nucleus distances. - + **** Get #+begin_src c :comments org :tangle (eval h_func) :noweb yes @@ -7000,8 +7129,8 @@ qmckl_get_jastrow_champ_een_rescaled_n(qmckl_context context, if (size_max < sze) { return qmckl_failwith( context, QMCKL_INVALID_ARG_3, - "qmckl_get_jastrow_champ_factor_een_gl", - "Array too small. Expected ctx->electron.num * ctx->nucleus.num * ctx->electron.walker.num * (ctx->jastrow_champ.cord_num + 1)"); + "qmckl_get_jastrow_champ_een_rescaled_n", + "Array too small. Expected elec_num*nucl_num*walk_num*(cord_num + 1)"); } memcpy(distance_rescaled, ctx->jastrow_champ.een_rescaled_n, sze * sizeof(double)); @@ -7412,7 +7541,7 @@ qmckl_get_jastrow_champ_een_rescaled_n_gl(qmckl_context context, if (size_max < sze) { return qmckl_failwith( context, QMCKL_INVALID_ARG_3, - "qmckl_get_jastrow_champ_factor_een_gl", + "qmckl_get_jastrow_champ_een_rescaled_n_gl", "Array too small. Expected ctx->electron.num * 4 * ctx->nucleus.num * ctx->electron.walker.num * (ctx->jastrow_champ.cord_num + 1)"); } memcpy(distance_rescaled, ctx->jastrow_champ.een_rescaled_n_gl, sze * sizeof(double)); @@ -10596,20 +10725,30 @@ print("factor_een:",factor_een) /* Check if Jastrow is properly initialized */ assert(qmckl_jastrow_champ_provided(context)); -double factor_een_gl[4][walk_num][elec_num]; -rc = qmckl_get_jastrow_champ_factor_een_gl(context, &(factor_een_gl[0][0][0]),4*walk_num*elec_num); +double factor_een_gl[walk_num][4][elec_num]; +rc = qmckl_check(context, + rc = qmckl_get_jastrow_champ_factor_een_gl(context, &(factor_een_gl[0][0][0]),4*walk_num*elec_num) + ); +assert(rc == QMCKL_SUCCESS); +for (int nw=0 ; nwjastrow_champ.value, sze*sizeof(double)); @@ -11010,7 +11149,7 @@ qmckl_get_jastrow_champ_gl(qmckl_context context, return qmckl_failwith( context, QMCKL_INVALID_ARG_3, "qmckl_get_jastrow_champ_gl", - "Array too small. Expected walker.num * electron.num * 4"); + "Array too small. Expected walk_num*elec_num*4"); } memcpy(gl, ctx->jastrow_champ.gl, sze*sizeof(double)); diff --git a/org/qmckl_tests.org b/org/qmckl_tests.org index 7ceb483..1b57cb5 100644 --- a/org/qmckl_tests.org +++ b/org/qmckl_tests.org @@ -1172,9 +1172,19 @@ double n2_nucl_coord[3][n2_nucl_num] = #define n2_elec_up_num ((int64_t) 5) #define n2_elec_dn_num ((int64_t) 5) #define n2_elec_num ((int64_t) 10) -#define n2_walk_num ((int64_t) 1) +#define n2_walk_num ((int64_t) 2) double n2_elec_coord[n2_walk_num][n2_elec_num][3] = { { + {-0.250655104764153 , 0.503070975550133 , -0.166554344502303}, + {-0.587812193472177 , -0.128751981129274 , 0.187773606533075}, + { 1.61335569047166 , -0.615556732874863 , -1.43165470979934 }, + {-4.901239896295210E-003 , -1.120440036458986E-002 , 1.99761909330422 }, + { 0.766647499681200 , -0.293515395797937 , 3.66454589201239 }, + {-0.127732483187947 , -0.138975497694196 , -8.669850480215846E-002}, + {-0.232271834949124 , -1.059321673434182E-002 , -0.504862241464867}, + { 1.09360863531826 , -2.036103063808752E-003 , -2.702796910818986E-002}, + {-0.108090166832043 , 0.189161729653261 , 2.15398313919894}, + { 0.397978144318712 , -0.254277292595981 , 2.54553335476344}},{ {-0.250655104764153 , 0.503070975550133 , -0.166554344502303}, {-0.587812193472177 , -0.128751981129274 , 0.187773606533075}, { 1.61335569047166 , -0.615556732874863 , -1.43165470979934 },