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Fix TREXIO import problems

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This commit is contained in:
Anthony Scemama 2024-11-25 15:08:13 +01:00
parent 869e45a7e5
commit 25b175df2f
2 changed files with 13 additions and 5 deletions
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16
scripts/qp_import_trexio.py
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@ -384,6 +384,14 @@ def write_ezfio(trexio_filename, filename):
# Read coefs from temporary cartesian file created in the AO section # Read coefs from temporary cartesian file created in the AO section
MoMatrix = trexio.read_mo_coefficient(trexio_file_cart) 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) ezfio.set_mo_basis_mo_coef(MoMatrix)
mo_occ = [ 0. for i in range(mo_num) ] 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): if trexio.has_mo_spin(trexio_file):
spin = trexio.read_mo_spin(trexio_file) spin = trexio.read_mo_spin(trexio_file)
if max(spin) == 1: if max(spin) == 1:
alpha = [ i for i in range(len(spin)) if spin[i] == 0 ] tmp = [ i for i in range(len(spin)) if spin[i] == 0 ]
alpha = [ alpha[i] for i in range(num_alpha) ] alpha = [ tmp[i] for i in range(num_alpha) ]
beta = [ i for i in range(len(spin)) if spin[i] == 1 ] tmp = [ i for i in range(len(spin)) if spin[i] == 1 ]
beta = [ beta[i] for i in range(num_beta) ] beta = [ tmp[i] for i in range(num_beta) ]
warnings.append("UHF orbitals orbitals read", end=' ') warnings.append("UHF orbitals orbitals read", end=' ')
alpha_s = ['0']*mo_num alpha_s = ['0']*mo_num
beta_s = ['0']*mo_num beta_s = ['0']*mo_num

2
src/ao_two_e_ints/cholesky.irp.f
View File

@ -314,7 +314,7 @@ END_PROVIDER
do j=1,nq 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. ! i.
rank = N+j rank = N+j