change generation & add other tests

pierre-24 · Apr 7, 2024 · 1428cb1 · 1428cb1
1 parent 183a41b
commit 1428cb1
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diff --git a/.github/workflows/publish.yml b/.github/workflows/publish.yml
@@ -36,46 +36,17 @@ jobs:
         if: contains(github.ref, 'tags')
         run: |
             echo "REF=${{ github.ref_name }}" >> "$GITHUB_ENV"
-      - name: Fetch & Generate
+      - name: Generate
         run: |
-           # clone and checkout
-           git clone https://github.com/sunqm/libcint.git
-           cd libcint/
-           git checkout ${{ matrix.libcint_ref }}
-           # generate
-           ../patch.sh
-           sed -i "s/#VERSION#/${{ matrix.libcint_ref }}/g" meson.build
-           # create archive
-           tar -czf libcint.tar.gz src/ include/ cmake/ meson.build meson_options.txt CMakeLists.txt
-           # create wrap
-           HASH=$(sha256sum libcint.tar.gz | cut -d " " -f 1 )
-           sed -i "s/#REF#/${{ env.REF }}/g" libcint.wrap
-           sed -i "s/#VERSION#/${{ matrix.libcint_ref }}/g" libcint.wrap
-           sed -i "s/#HASH#/${HASH}/g" libcint.wrap
-      - name: Test package with GCC
+           ./generate.sh "${{ matrix.libcint_ref }}" "${{ env.REF }}"
+      - name: Test archive (GCC)
         run: |
-            mkdir workdir_gcc
-            cd workdir_gcc
-            tar -xzf ../libcint/libcint.tar.gz
-            meson setup _build
-            meson compile -C _build
-      - name: Test package with clang
+            export CC=gcc
+            ./tests.sh
+      - name: Test archive (Clang)
         run: |
-            mkdir workdir_clang
-            cd workdir_clang
-            tar -xzf ../libcint/libcint.tar.gz
             export CC=clang
-            meson setup _build
-            meson compile -C _build
-      - name: Test package with cmake
-        run: |
-            mkdir workdir_cmake
-            cd workdir_cmake
-            tar -xzf ../libcint/libcint.tar.gz
-            mkdir build
-            cd build
-            cmake ..
-            cmake --build .
+            ./tests.sh
       - name: Upload archive
         uses: svenstaro/upload-release-action@v2
         with:

diff --git a/.gitignore b/.gitignore
@@ -1,4 +1,4 @@
 libcint/
-workdir/
+testsdir/
 venv/
 *.tar.gz
diff --git a/for-tests/test_meson_base/EXPECTED b/for-tests/test_meson_base/EXPECTED
@@ -0,0 +1,37 @@
+sizeof(FINT)=4
+ibas=0 (N=1), jbas=0 (N=1)
+ 1.00000
+ibas=1 (N=1), jbas=0 (N=1)
+ 0.23670
+ibas=1 (N=1), jbas=1 (N=1)
+ 1.00000
+ibas=2 (N=3), jbas=0 (N=1)
+ 0.00000
+ 0.00000 0.00000
+ 0.00000 0.00000 0.00000
+ibas=2 (N=3), jbas=1 (N=1)
+ 0.00000
+ 0.00000 0.00000
+ 0.00000 0.00000 0.00000
+ibas=2 (N=3), jbas=2 (N=3)
+ 1.00000
+ 0.00000 1.00000
+ 0.00000 0.00000 1.00000
+ibas=3 (N=1), jbas=0 (N=1)
+ 0.05255
+ibas=3 (N=1), jbas=1 (N=1)
+ 0.46742
+ibas=3 (N=1), jbas=2 (N=3)
+ 0.00000
+ibas=3 (N=1), jbas=3 (N=1)
+ 1.00000
+ibas=4 (N=1), jbas=0 (N=1)
+ 0.05255
+ibas=4 (N=1), jbas=1 (N=1)
+ 0.46742
+ibas=4 (N=1), jbas=2 (N=3)
+ 0.00000
+ibas=4 (N=1), jbas=3 (N=1)
+ 0.24822
+ibas=4 (N=1), jbas=4 (N=1)
+ 1.00000
diff --git a/for-tests/test_meson_base/main.c b/for-tests/test_meson_base/main.c
@@ -0,0 +1,88 @@
+#include <stdio.h>
+#include <stdlib.h>
+
+#include <cint_funcs.h>
+
+int main() {
+  printf("sizeof(FINT)=%ld\n", sizeof(FINT));
+
+  /* water, STO-3G USING
+  
+  ```c
+    printf("int atm[%d =%d*6 ] = {\n", bs->natm * 6, bs->natm);
+    for (int iatm = 0; iatm < bs->natm; ++iatm) {
+        printf("  ");
+        for (int ipos = 0; ipos < 6; ++ipos)
+            printf("%d,", bs->atm[iatm * 6 + ipos]);
+        printf("\n");
+    }
+    printf("};\n");
+
+    printf("int bas[%d =%d*8] = {\n", bs->nbas * 8, bs->nbas);
+    for (int ibas = 0; ibas < bs->nbas; ++ibas) {
+        printf("  ");
+        for (int ipos = 0; ipos < 8; ++ipos)
+            printf("%d,", bs->bas[ibas * 8 + ipos]);
+        printf("\n");
+    }
+    printf("};\n");
+
+    printf("double env[%ld] = {\n", bs->env_size);
+    for(size_t ipos=0; ipos < bs->env_size; ipos++) {
+        printf("%f,", bs->env[ipos]);
+    }
+    printf("};\n");
+  ```
+  */
+
+  FINT natm = 3;
+  FINT atm[18 /* =3*6 */] = {
+    8,20,0,0,0,0,
+    1,23,0,0,0,0,
+    1,26,0,0,0,0,
+  };
+
+  FINT nbas = 5;
+  FINT bas[40 /* =5*8 */] = {
+    0,0,6,1,0,29,50,0,
+    0,0,6,1,0,35,56,0,
+    0,1,3,1,0,41,62,0,
+    1,0,3,1,0,44,65,0,
+    2,0,3,1,0,47,68,0,
+  };
+  double env[71] = {
+    /* twenty zeros */ .0,.0,.0,.0,.0,.0,.0,.0,.0,.0,.0,.0,.0,.0,.0,.0,.0,.0,.0,.0,
+    /* pos O        */ .0,.0,0.226017, 
+    /* pos H1       */ .0,1.439618, -0.904064, 
+    /* pos H2       */ .0,-1.439618, -0.904064,
+    /* 21 exponents */ 
+      /* 1st basis */ 130.709320,23.808861,6.443608,5.033151,1.169596,0.380389, 
+      /* 2nd basis */ 130.709320,23.808861,6.443608,5.033151,1.169596,0.380389,
+      /* 3rd basis */ 5.033151,1.169596,0.380389,
+      /* 4th basis */ 3.425251,0.623914,0.168855,
+      /* 5th basis */ 3.425251,0.623914,0.168855,
+    /* 21 coefs. (renormalized) */ 
+      /* 1st basis */ 15.072747,14.577702,4.543234,.0,.0,.0,
+      /* 2nd basis */ .0,.0,.0,-0.848697,1.135201,0.856753,
+      /* 3rd basis */ 3.429066,2.156289,0.341592,
+      /* 4th basis */ 0.981707,0.949464,0.295906,
+      /* 5th basis */ 0.981707,0.949464,0.295906,
+  };
+
+  FINT si, sj;
+  double buff[CART_MAX * CART_MAX];
+
+  for(FINT ibas=0; ibas < nbas; ibas++) {
+    si = CINTcgtos_cart(ibas, bas);
+    for(FINT jbas=0; jbas <= ibas; jbas++) {
+      sj = CINTcgtos_cart(jbas, bas);
+      int1e_ovlp_cart(buff, NULL, (FINT[]) {ibas, jbas}, atm, natm, bas, nbas, env, NULL, NULL);
+      printf("ibas=%ld (N=%ld), jbas=%ld (N=%ld)\n", ibas, si, jbas, sj);
+      for (FINT ielm=0; ielm < si; ielm++) {
+        for(FINT jelm=0; jelm < ielm + 1; jelm++)
+          printf(" %.5f", buff[ielm * si + jelm]);
+        printf("\n");
+      }
+    }
+  }
+}
diff --git a/for-tests/test_meson_base/meson.build b/for-tests/test_meson_base/meson.build
@@ -0,0 +1,34 @@
+project('test_libcint', 'c',
+  version : '0.1.0',
+  default_options : ['warning_level=3'],
+)
+
+cc = meson.get_compiler('c')
+
+# configure dependencies
+project_dep = []
+
+build_args = [
+  '-DPROJECT_NAME="lib' + meson.project_name() + '"',
+  '-DPROJECT_VERSION="' + meson.project_version() + '"',
+]
+
+libcint_dep = cc.find_library('libcint', required: false)
+if not libcint_dep.found()
+  libcint_proj = subproject('libcint', default_options: [])
+  libcint_dep = libcint_proj.get_variable('libcint_dep')
+endif
+project_dep += libcint_dep
+
+
+# fetch sources and includes
+srcs = ['main.c']
+
+# Executable
+stda_exe = executable(
+  meson.project_name(), 
+  srcs,
+  dependencies: project_dep,
+  c_args : build_args,
+  install: true
+)
diff --git a/for-tests/test_meson_i8/EXPECTED b/for-tests/test_meson_i8/EXPECTED
@@ -0,0 +1,37 @@
+sizeof(FINT)=8
+ibas=0 (N=1), jbas=0 (N=1)
+ 1.00000
+ibas=1 (N=1), jbas=0 (N=1)
+ 0.23670
+ibas=1 (N=1), jbas=1 (N=1)
+ 1.00000
+ibas=2 (N=3), jbas=0 (N=1)
+ 0.00000
+ 0.00000 0.00000
+ 0.00000 0.00000 0.00000
+ibas=2 (N=3), jbas=1 (N=1)
+ 0.00000
+ 0.00000 0.00000
+ 0.00000 0.00000 0.00000
+ibas=2 (N=3), jbas=2 (N=3)
+ 1.00000
+ 0.00000 1.00000
+ 0.00000 0.00000 1.00000
+ibas=3 (N=1), jbas=0 (N=1)
+ 0.05255
+ibas=3 (N=1), jbas=1 (N=1)
+ 0.46742
+ibas=3 (N=1), jbas=2 (N=3)
+ 0.00000
+ibas=3 (N=1), jbas=3 (N=1)
+ 1.00000
+ibas=4 (N=1), jbas=0 (N=1)
+ 0.05255
+ibas=4 (N=1), jbas=1 (N=1)
+ 0.46742
+ibas=4 (N=1), jbas=2 (N=3)
+ 0.00000
+ibas=4 (N=1), jbas=3 (N=1)
+ 0.24822
+ibas=4 (N=1), jbas=4 (N=1)
+ 1.00000
diff --git a/for-tests/test_meson_i8/main.c b/for-tests/test_meson_i8/main.c
@@ -0,0 +1,88 @@
+#include <stdio.h>
+#include <stdlib.h>
+
+#include <cint_funcs.h>
+
+int main() {
+  printf("sizeof(FINT)=%ld\n", sizeof(FINT));
+
+  /* water, STO-3G USING
+  
+  ```c
+    printf("int atm[%d =%d*6 ] = {\n", bs->natm * 6, bs->natm);
+    for (int iatm = 0; iatm < bs->natm; ++iatm) {
+        printf("  ");
+        for (int ipos = 0; ipos < 6; ++ipos)
+            printf("%d,", bs->atm[iatm * 6 + ipos]);
+        printf("\n");
+    }
+    printf("};\n");
+
+    printf("int bas[%d =%d*8] = {\n", bs->nbas * 8, bs->nbas);
+    for (int ibas = 0; ibas < bs->nbas; ++ibas) {
+        printf("  ");
+        for (int ipos = 0; ipos < 8; ++ipos)
+            printf("%d,", bs->bas[ibas * 8 + ipos]);
+        printf("\n");
+    }
+    printf("};\n");
+
+    printf("double env[%ld] = {\n", bs->env_size);
+    for(size_t ipos=0; ipos < bs->env_size; ipos++) {
+        printf("%f,", bs->env[ipos]);
+    }
+    printf("};\n");
+  ```
+  */
+
+  FINT natm = 3;
+  FINT atm[18 /* =3*6 */] = {
+    8,20,0,0,0,0,
+    1,23,0,0,0,0,
+    1,26,0,0,0,0,
+  };
+
+  FINT nbas = 5;
+  FINT bas[40 /* =5*8 */] = {
+    0,0,6,1,0,29,50,0,
+    0,0,6,1,0,35,56,0,
+    0,1,3,1,0,41,62,0,
+    1,0,3,1,0,44,65,0,
+    2,0,3,1,0,47,68,0,
+  };
+  double env[71] = {
+    /* twenty zeros */ .0,.0,.0,.0,.0,.0,.0,.0,.0,.0,.0,.0,.0,.0,.0,.0,.0,.0,.0,.0,
+    /* pos O        */ .0,.0,0.226017, 
+    /* pos H1       */ .0,1.439618, -0.904064, 
+    /* pos H2       */ .0,-1.439618, -0.904064,
+    /* 21 exponents */ 
+      /* 1st basis */ 130.709320,23.808861,6.443608,5.033151,1.169596,0.380389, 
+      /* 2nd basis */ 130.709320,23.808861,6.443608,5.033151,1.169596,0.380389,
+      /* 3rd basis */ 5.033151,1.169596,0.380389,
+      /* 4th basis */ 3.425251,0.623914,0.168855,
+      /* 5th basis */ 3.425251,0.623914,0.168855,
+    /* 21 coefs. (renormalized) */ 
+      /* 1st basis */ 15.072747,14.577702,4.543234,.0,.0,.0,
+      /* 2nd basis */ .0,.0,.0,-0.848697,1.135201,0.856753,
+      /* 3rd basis */ 3.429066,2.156289,0.341592,
+      /* 4th basis */ 0.981707,0.949464,0.295906,
+      /* 5th basis */ 0.981707,0.949464,0.295906,
+  };
+
+  FINT si, sj;
+  double buff[CART_MAX * CART_MAX];
+
+  for(FINT ibas=0; ibas < nbas; ibas++) {
+    si = CINTcgtos_cart(ibas, bas);
+    for(FINT jbas=0; jbas <= ibas; jbas++) {
+      sj = CINTcgtos_cart(jbas, bas);
+      int1e_ovlp_cart(buff, NULL, (FINT[]) {ibas, jbas}, atm, natm, bas, nbas, env, NULL, NULL);
+      printf("ibas=%ld (N=%ld), jbas=%ld (N=%ld)\n", ibas, si, jbas, sj);
+      for (FINT ielm=0; ielm < si; ielm++) {
+        for(FINT jelm=0; jelm < ielm + 1; jelm++)
+          printf(" %.5f", buff[ielm * si + jelm]);
+        printf("\n");
+      }
+    }
+  }
+}
diff --git a/for-tests/test_meson_i8/meson.build b/for-tests/test_meson_i8/meson.build
@@ -0,0 +1,34 @@
+project('test_libcint', 'c',
+  version : '0.1.0',
+  default_options : ['warning_level=3'],
+)
+
+cc = meson.get_compiler('c')
+
+# configure dependencies
+project_dep = []
+
+build_args = [
+  '-DPROJECT_NAME="lib' + meson.project_name() + '"',
+  '-DPROJECT_VERSION="' + meson.project_version() + '"',
+]
+
+libcint_dep = cc.find_library('libcint', required: false)
+if not libcint_dep.found()
+  libcint_proj = subproject('libcint', default_options: ['i8=true'])
+  libcint_dep = libcint_proj.get_variable('libcint_dep')
+endif
+project_dep += libcint_dep
+
+
+# fetch sources and includes
+srcs = ['main.c']
+
+# Executable
+stda_exe = executable(
+  meson.project_name(), 
+  srcs,
+  dependencies: project_dep,
+  c_args : build_args,
+  install: true
+)