Fix bug in g1e_grids.c and update tests

sunqm · Sep 28, 2023 · 6c876c6 · 6c876c6
1 parent 6f80d41
commit 6c876c6
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Showing 10 changed files with 22 additions and 18 deletions.
diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml
@@ -24,7 +24,7 @@ jobs:
         if: startsWith(matrix.os, 'ubuntu')
         run: |
           cd ${{ github.workspace }}/testsuite
-          pip install numpy mpmath
+          pip install numpy mpmath pyscf
           python test_rys_roots.py
       - name: Unittest
         if: startsWith(matrix.os, 'ubuntu')
@@ -35,4 +35,8 @@ jobs:
           python test_cart2sph.py
           python test_c2s.py
           python test_cint4c1e.py
+          python test_int1e.py
           python test_int1e_grids.py
+          python test_int2c2e.py
+          python test_int3c1e.py
+          #python test_int2e.py
diff --git a/src/g1e_grids.c b/src/g1e_grids.c
@@ -154,8 +154,8 @@ FINT CINTg0_1e_grids(double *g, double cutoff,
                                 for (i = 0; i < rorder; i++) {
                                         u[ig+GRID_BLKSIZE*i] = ubuf[i] / (ubuf[i] + 1) * tau2;
                                         w[ig+GRID_BLKSIZE*i] = wbuf[i] * fac1;
-                                        u[ig+GRID_BLKSIZE*(i+rorder)] = ubuf[i] / (ubuf[i] + 1) * tau_theta;
-                                        w[ig+GRID_BLKSIZE*(i+rorder)] = wbuf[i] * fac_theta;
+                                        u[ig+GRID_BLKSIZE*(i+rorder)] = ubuf[i+rorder] / (ubuf[i+rorder] + 1) * tau_theta;
+                                        w[ig+GRID_BLKSIZE*(i+rorder)] = wbuf[i+rorder] * fac_theta;
                                 }
                         }
                 }

diff --git a/testsuite/test_3c2e.py b/testsuite/test_3c2e.py
@@ -13,8 +13,8 @@
 import ctypes
 import numpy
 
-_cint = numpy.ctypeslib.load_library('libcint', os.path.abspath(os.path.join(__file__, '../../build')))
-
+_cint = ctypes.CDLL(os.path.abspath(os.path.join(__file__, '../../build/libcint.so')),
+                    mode=os.RTLD_GLOBAL|os.RTLD_NOW)
 
 PTR_LIGHT_SPEED    = 0
 PTR_COMMON_ORIG    = 1

diff --git a/testsuite/test_cart2sph.py b/testsuite/test_cart2sph.py
@@ -10,9 +10,8 @@
 sys.path.insert(0, os.path.abspath(os.path.join(__file__, '../../scripts')))
 import cart2sph
 
-_cint = np.ctypeslib.load_library('libcint', os.path.abspath(os.path.join(__file__, '../../build')))
-#_cint = np.ctypeslib.load_library(
-#    'libcint', os.path.abspath(os.path.join(__file__, '../../../qcint/build')))
+_cint = ctypes.CDLL(os.path.abspath(os.path.join(__file__, '../../build/libcint.so')),
+                    mode=os.RTLD_GLOBAL|os.RTLD_NOW)
 
 pauli = np.array([[[0., 1.],
                    [1., 0.]],  # x

diff --git a/testsuite/test_cint.py b/testsuite/test_cint.py
@@ -13,7 +13,8 @@
 import ctypes
 import numpy
 
-_cint = numpy.ctypeslib.load_library('libcint', os.path.abspath(os.path.join(__file__, '../../build')))
+_cint = ctypes.CDLL(os.path.abspath(os.path.join(__file__, '../../build/libcint.so')),
+                    mode=os.RTLD_GLOBAL|os.RTLD_NOW)
 
 
 PTR_EXPCUTOFF      = 0

diff --git a/testsuite/test_int1e_grids.py b/testsuite/test_int1e_grids.py
@@ -13,9 +13,8 @@
 import ctypes
 import numpy
 
-_cint = numpy.ctypeslib.load_library(
-    'libcint', os.path.abspath(os.path.join(__file__, '../../build')))
-
+_cint = ctypes.CDLL(os.path.abspath(os.path.join(__file__, '../../build/libcint.so')),
+                    mode=os.RTLD_GLOBAL|os.RTLD_NOW)
 
 PTR_EXPCUTOFF      = 0
 PTR_COMMON_ORIG    = 1

diff --git a/testsuite/test_int2c2e.py b/testsuite/test_int2c2e.py
@@ -3,8 +3,8 @@
 import ctypes
 import numpy
 
-_cint = numpy.ctypeslib.load_library('libcint', os.path.abspath(os.path.join(__file__, '../../build')))
-#_cint4 = ctypes.cdll.LoadLibrary('libcint.so.4')
+_cint = ctypes.CDLL(os.path.abspath(os.path.join(__file__, '../../build/libcint.so')),
+                    mode=os.RTLD_GLOBAL|os.RTLD_NOW)
 
 from pyscf import gto, lib
 

diff --git a/testsuite/test_int2e_f12_etc.py b/testsuite/test_int2e_f12_etc.py
@@ -3,7 +3,8 @@
 import ctypes
 import numpy
 
-_cint = numpy.ctypeslib.load_library('libcint', os.path.abspath(os.path.join(__file__, '../../build')))
+_cint = ctypes.CDLL(os.path.abspath(os.path.join(__file__, '../../build/libcint.so')),
+                    mode=os.RTLD_GLOBAL|os.RTLD_NOW)
 
 from pyscf import gto, lib
 

diff --git a/testsuite/test_int3c1e.py b/testsuite/test_int3c1e.py
@@ -63,7 +63,7 @@ def run(intor, comp=1, suffix='_sph', thr=1e-7):
     intor2 = 'c%s%s'%(intor,suffix)
     print(intor)
     fn1 = getattr(_cint, intor3)
-    fn2 = getattr(_cint4, intor2)
+    #fn2 = getattr(_cint4, intor2)
     cintopt = make_cintopt(mol._atm, mol._bas, mol._env, intor)
     #cintopt = lib.c_null_ptr()
     args = (mol._atm.ctypes.data_as(ctypes.c_void_p), ctypes.c_int(mol.natm),

diff --git a/testsuite/test_int3c2e.py b/testsuite/test_int3c2e.py
@@ -3,8 +3,8 @@
 import ctypes
 import numpy
 
-_cint = numpy.ctypeslib.load_library('libcint', os.path.abspath(os.path.join(__file__, '../../build')))
-#_cint4 = ctypes.cdll.LoadLibrary('libcint.so.4')
+_cint = ctypes.CDLL(os.path.abspath(os.path.join(__file__, '../../build/libcint.so')),
+                    mode=os.RTLD_GLOBAL|os.RTLD_NOW)
 
 from pyscf import gto, lib