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TREXIO

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This commit is contained in:
Anthony Scemama 2023-04-24 01:42:04 +02:00
parent ddc3f28a67
commit cfbae398c7
4 changed files with 57 additions and 58 deletions
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3
devel/fci_complete/generate_fci.irp.f
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@ -36,7 +36,8 @@ subroutine generate_fci_space
call configuration_to_dets_size(act_bitmask,n_det_alpha_unique,elec_alpha_num-ncore,N_int)
TOUCH n_det_alpha_unique
integer :: k,n,m, t, t1, t2
integer :: k,n,m
integer(bit_kind) :: t, t1, t2
k=0
n = elec_alpha_num
m = norb - n

3
devel/mpn/generate_fci.irp.f
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@ -26,7 +26,8 @@ subroutine generate_fci_space
call configuration_to_dets_size(o,n_det_alpha_unique,elec_alpha_num-ncore,N_int)
TOUCH n_det_alpha_unique
integer :: k,n,m, t, t1, t2
integer :: k,n,m
integer(bit_kind) :: t, t1, t2
k=0
n = elec_alpha_num
m = mo_num - n

4
devel/trexio/import_trexio_integrals.irp.f
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@ -13,10 +13,10 @@ subroutine run
integer(trexio_t) :: f ! TREXIO file handle
integer(trexio_exit_code) :: rc
integer ::i,j,k,l,m
integer ::i,j,k,l
integer(8) :: m, n_integrals
double precision :: integral
integer :: n_integrals
integer(key_kind), allocatable :: buffer_i(:)
real(integral_kind), allocatable :: buffer_values(:)

35
devel/trexio/qp_import_trexio.py
View File

@ -67,15 +67,9 @@ def write_ezfio(trexio_filename, filename):
except:
trexio_file = trexio.File(trexio_filename,mode='r',back_end=trexio.TREXIO_HDF5)
basis_type = trexio.read_basis_type(trexio_file)
# if basis_type.lower() != "gaussian":
# raise TypeError
ezfio.set_file(filename)
ezfio.set_trexio_trexio_file(trexio_filename)
print("Nuclei\t\t...\t", end=' ')
charge = trexio.read_nucleus_charge(trexio_file)
@ -117,29 +111,29 @@ def write_ezfio(trexio_filename, filename):
print("Basis\t\t...\t", end=' ')
ezfio.set_basis_basis("Read from TREXIO")
try:
basis_type = trexio.read_basis_type(trexio_file)
if basis_type.lower() != "gaussian":
raise TypeError
shell_num = trexio.read_basis_shell_num(trexio_file)
prim_num = trexio.read_basis_prim_num(trexio_file)
ezfio.set_basis_shell_num(shell_num)
ezfio.set_basis_prim_num(prim_num)
ang_mom = trexio.read_basis_shell_ang_mom(trexio_file)
nucl_index = trexio.read_basis_nucleus_index(trexio_file)
ezfio.set_basis_shell_ang_mom(ang_mom)
ezfio.set_basis_basis_nucleus_index([ x+1 for x in nucl_index ])
exponent = trexio.read_basis_exponent(trexio_file)
coefficient = trexio.read_basis_coefficient(trexio_file)
ezfio.set_basis_prim_expo(exponent)
ezfio.set_basis_prim_coef(coefficient)
shell_index = trexio.read_basis_shell_index(trexio_file)
ao_shell = trexio.read_ao_shell(trexio_file)
ezfio.set_basis_basis("Read from TREXIO")
ezfio.set_basis_shell_num(shell_num)
ezfio.set_basis_prim_num(prim_num)
ezfio.set_basis_shell_ang_mom(ang_mom)
ezfio.set_basis_basis_nucleus_index([ x+1 for x in nucl_index ])
ezfio.set_basis_prim_expo(exponent)
ezfio.set_basis_prim_coef(coefficient)
nucl_shell_num = []
prev = None
m = 0
@ -174,9 +168,12 @@ def write_ezfio(trexio_filename, filename):
prim_factor = trexio.read_basis_prim_factor(trexio_file)
print("OK")
except:
print("None")
print("AOS\t\t...\t", end=' ')
ao_shell = trexio.read_ao_shell(trexio_file)
cartesian = trexio.read_ao_cartesian(trexio_file)
if not cartesian:
raise TypeError('Only cartesian TREXIO files can be converted')