diff --git a/requirements.txt b/requirements.txt index 5305ec3..03db1f9 100755 --- a/requirements.txt +++ b/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 diff --git a/src/trexio_tools/converters/orca_to_trexio.py b/src/trexio_tools/converters/orca_to_trexio.py index 5d966b0..6a37ec5 100644 --- a/src/trexio_tools/converters/orca_to_trexio.py +++ b/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) # diff --git a/src/trexio_tools/converters/pyscf_to_trexio.py b/src/trexio_tools/converters/pyscf_to_trexio.py index 096761d..2055c96 100644 --- a/src/trexio_tools/converters/pyscf_to_trexio.py +++ b/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) #