Merge branch 'master' of https://github.com/EmielSlootman/qmckl

.gitignore

@@ -32,3 +32,4 @@ tools/libtool
 tools/ltmain.sh
 tools/missing
 tools/test-driver
+*/*.exported

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        \
@@ -189,7 +187,7 @@ $(htmlize_el):
 
 tests/chbrclf.h: $(qmckl_h)
 
-tests/n2.h: $(qmckl_h)
+include/n2.h: $(qmckl_h)
 
 cppcheck: cppcheck.out
 

configure.ac

@@ -66,7 +66,7 @@ AC_ARG_WITH([icx],
 
 AS_IF([test "x$with_icx" = "xyes"], [
   CC=icx
-  CFLAGS="-march=native -Ofast -ftz -finline -g -qmkl=sequential" ])
+  CFLAGS="-march=native -Ofast -finline -g -qmkl=sequential" ])
 
 AS_IF([test "x$with_icx.$with_ifort" = "xyes.yes"], [
   ax_blas_ok="yes"

include/n2.h

@@ -0,0 +1,109 @@
+#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) 1)
+
+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}}};
+
+/* 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}};

org/qmckl_error.org

@@ -472,18 +472,15 @@ qmckl_get_error(qmckl_context context,
     qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
     assert (ctx != NULL); /* Impossible because the context is valid. */
 
-/* Turn off annoying GCC warning */
+    size_t sizeCp;
-#ifdef __GNUC__
-#pragma GCC diagnostic push
-#pragma GCC diagnostic ignored "-Wstringop-truncation"
-#endif
 
-    strncpy(function_name, ctx->error.function, QMCKL_MAX_FUN_LEN-1);
+    sizeCp = strlen(ctx->error.function);
-    strncpy(message      , ctx->error.message , QMCKL_MAX_MSG_LEN-1);
+    sizeCp = sizeCp > QMCKL_MAX_FUN_LEN ? QMCKL_MAX_FUN_LEN : sizeCp;
+    memcpy(function_name, ctx->error.function, sizeCp);
 
-#ifdef __GNUC__
+    sizeCp = strlen(ctx->error.message);
-#pragma GCC diagnostic pop
+    sizeCp = sizeCp > QMCKL_MAX_MSG_LEN ? QMCKL_MAX_MSG_LEN : sizeCp;
-#endif
+    memcpy(message, ctx->error.message, sizeCp);
 
     (*exit_code) = ctx->error.exit_code;
   }

org/qmckl_forces.org

@@ -993,7 +993,7 @@ function qmckl_compute_forces_jastrow_en_g_doc( &
   integer*8 :: i, a, k, nw, ii, m,l
   double precision   :: x, x1, kf
   double precision   :: denom, invdenom, invdenom2, f, f2, expk, invdist
-  double precision   :: dx(3)
+  double precision   :: dx(4)
 
   info = QMCKL_SUCCESS
 
@@ -1409,7 +1409,7 @@ function qmckl_compute_forces_jastrow_en_l_doc( &
   integer*8 :: i, a, k, nw, ii, m,l
   double precision   :: x, x1, kf
   double precision   :: denom, invdenom, invdenom2, f, f2, expk, invdist
-  double precision   :: dx(3)
+  double precision   :: dx(4)
 
   info = QMCKL_SUCCESS
 

org/qmckl_memory.org

@@ -7,11 +7,12 @@ optimized libraries to fine-tune the memory allocation.
 
 Example of usage:
   #+begin_src c
-#include "qmckl_memory.h"
-
 info_struct mem_info = qmckl_memory_info_struct_zero;
 mem_info.size = size * sizeof(double);
 data = (double*) qmckl_malloc (context, mem_info);
+if (data == NULL) {
+  return QMCKL_ALLOCATION_FAILED;
+}
 // ...
 qmckl_free(data);
   #+end_src

org/qmckl_tests.org

@@ -2,6 +2,9 @@
 
 # -*- org-image-actual-width: 300 -*-
 
+To modify the data of the tests, don't modify only this file. You will
+need to modify the files that are in the =include/= directory.
+
 * CHBrClF
 
   This test is the all-electron Hartree-Fock wave function of CHClBr,
@@ -967,7 +970,8 @@ double chbrclf_basis_prim_factor[chbrclf_prim_num] =
 #+end_src
 
 ** Molecular orbitals
-   The file is too large to be included in org-mode.
+
+The file is too large to be included in org-mode.
 
 #+begin_src c
 #define chbrclf_mo_num ((int64_t) 224)
@@ -975,7 +979,6 @@ double chbrclf_mo_coef[chbrclf_mo_num*chbrclf_ao_num] =
 {
   ... see include/chbrclf.h
 }
-  #+end_src
 
 ** Electron coordinates
 
@@ -1153,7 +1156,7 @@ N2
 
  Nuclear coordinates are stored in atomic units in transposed format.
 
-#+begin_src c :tangle (concat include "n2.h")
+#+begin_src c
 #define n2_nucl_num ((int64_t) 2)
 
 double n2_charge[n2_nucl_num] = { 5., 5.};
@@ -1169,7 +1172,7 @@ double n2_nucl_coord[3][n2_nucl_num] =
 
    Electron coordinates are stored in atomic units in normal format.
 
-#+begin_src c :tangle (concat include "n2.h")
+#+begin_src c
 #define n2_elec_up_num  ((int64_t) 5)
 #define n2_elec_dn_num  ((int64_t) 5)
 #define n2_elec_num     ((int64_t) 10)
@@ -1194,7 +1197,7 @@ double n2_elec_coord[n2_walk_num][n2_elec_num][3] = { {
   This test is mainly for the Jastrow factor and was supplied by
   Ramon Panades Baruetta.
 
-#+begin_src c :tangle (concat include "n2.h")
+#+begin_src c
 /* Jastrow related */
 
 #define n2_type_nucl_num    ((int64_t) 1)