Merge pull request #33 from TREX-CoE/fix_orca

Add basis_r_power to orca and pyscf converters

requirements.txt

@@ -7,4 +7,4 @@ docopt
 # It is quite a heavy package with a lot of functionalities which
 # you may not need
 
-pyscf
+pyscf==2.3.0

src/trexio_tools/converters/orca_to_trexio.py

@@ -161,6 +161,9 @@ def orca_to_trexio(
     # normalization factors
     basis_shell_factor = [1.0 for _ in range(basis_shell_num)]  # 1.0 in ORCA
 
+    # power of r is always zero for Gaussian functions
+    basis_r_power = [0.0 for _ in range(basis_shell_num) ]
+
     def my_factorial2(n):
         if n < 0:
             return(1)
@@ -197,6 +200,7 @@ def gto_norm(alpha, ax, ay, az):
     trexio.write_basis_nucleus_index(trexio_file, nucleus_index)  #
     trexio.write_basis_shell_ang_mom(trexio_file, shell_ang_mom)  #
     trexio.write_basis_shell_factor(trexio_file, basis_shell_factor)  #
+    trexio.write_basis_r_power(trexio_file, basis_r_power)  #
     trexio.write_basis_shell_index(trexio_file, basis_shell_index)  #
     trexio.write_basis_exponent(trexio_file, basis_exponent)  #
     trexio.write_basis_coefficient(trexio_file, basis_coefficient)  #

src/trexio_tools/converters/pyscf_to_trexio.py

@@ -222,6 +222,9 @@ def pyscf_to_trexio(
         # normalization factors
         basis_shell_factor = [1.0 for _ in range(basis_shell_num)]  # 1.0 in pySCF
 
+        # power of r is always zero for Gaussian functions
+        basis_r_power = [0.0 for _ in range(basis_shell_num) ]
+
         # gto_norm(l, expnt) => l is angmom, expnt is exponent
         # Note!! Here, the normalization factor of the spherical part
         # are not included. The normalization factor is computed according
@@ -507,6 +510,7 @@ def pyscf_to_trexio(
         trexio.write_basis_prim_num(trexio_file, basis_prim_num)  #
         trexio.write_basis_nucleus_index(trexio_file, nucleus_index)  #
         trexio.write_basis_shell_ang_mom(trexio_file, shell_ang_mom)  #
+        trexio.write_basis_r_power(trexio_file, basis_r_power)  #
         trexio.write_basis_shell_factor(trexio_file, basis_shell_factor)  #
         trexio.write_basis_shell_index(trexio_file, basis_shell_index)  #
         trexio.write_basis_exponent(trexio_file, basis_exponent)  #