diff --git a/scripts/qp_import_trexio.py b/scripts/qp_import_trexio.py index 4373d90e..0b7f7cde 100755 --- a/scripts/qp_import_trexio.py +++ b/scripts/qp_import_trexio.py @@ -384,6 +384,14 @@ def write_ezfio(trexio_filename, filename): # Read coefs from temporary cartesian file created in the AO section MoMatrix = trexio.read_mo_coefficient(trexio_file_cart) + + # Renormalize MO coefs if needed + if trexio.has_ao_normalization(trexio_file_cart): + norm = trexio.read_ao_normalization(trexio_file_cart) + print (norm) + for j in range(mo_num): + for i,f in enumerate(norm): + MoMatrix[i,j] *= f ezfio.set_mo_basis_mo_coef(MoMatrix) mo_occ = [ 0. for i in range(mo_num) ] @@ -486,10 +494,10 @@ def write_ezfio(trexio_filename, filename): if trexio.has_mo_spin(trexio_file): spin = trexio.read_mo_spin(trexio_file) if max(spin) == 1: - alpha = [ i for i in range(len(spin)) if spin[i] == 0 ] - alpha = [ alpha[i] for i in range(num_alpha) ] - beta = [ i for i in range(len(spin)) if spin[i] == 1 ] - beta = [ beta[i] for i in range(num_beta) ] + tmp = [ i for i in range(len(spin)) if spin[i] == 0 ] + alpha = [ tmp[i] for i in range(num_alpha) ] + tmp = [ i for i in range(len(spin)) if spin[i] == 1 ] + beta = [ tmp[i] for i in range(num_beta) ] warnings.append("UHF orbitals orbitals read", end=' ') alpha_s = ['0']*mo_num beta_s = ['0']*mo_num diff --git a/src/ao_two_e_ints/cholesky.irp.f b/src/ao_two_e_ints/cholesky.irp.f index efafd504..69b18900 100644 --- a/src/ao_two_e_ints/cholesky.irp.f +++ b/src/ao_two_e_ints/cholesky.irp.f @@ -314,7 +314,7 @@ END_PROVIDER do j=1,nq - if ( (Qmax < Dmin).or.(N+j*1_8 > ndim8) ) exit + if ( (Qmax <= Dmin).or.(N+j*1_8 > ndim8) ) exit ! i. rank = N+j