LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 03:23:29 +01:00
Code Releases Activity

Changed python into python2

Browse Source
This commit is contained in:
Anthony Scemama 2019-03-07 14:12:47 +01:00
parent c65ecce327
commit 4ba8ad7b47
3 changed files with 8 additions and 13 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

7
ocaml/.gitignore vendored
View File

@ -14,20 +14,15 @@ Input_davidson.ml
Input_density_for_dft.ml Input_density_for_dft.ml
Input_determinants.ml Input_determinants.ml
Input_dft_keywords.ml Input_dft_keywords.ml
Input_dft_mu_of_r.ml
Input_dressing.ml Input_dressing.ml
Input_ijkl_ints_in_r3.ml
Input_mo_one_e_ints.ml Input_mo_one_e_ints.ml
Input_mo_two_e_erf_ints.ml Input_mo_two_e_erf_ints.ml
Input_mo_two_e_ints.ml Input_mo_two_e_ints.ml
Input_mu_of_r_ints.ml
Input_mu_of_r.ml
Input_nuclei.ml Input_nuclei.ml
Input_perturbation.ml Input_perturbation.ml
Input_pseudo.ml Input_pseudo.ml
Input_rsdft_ecmd.ml
Input_scf_utils.ml Input_scf_utils.ml
Input_two_body_dm.ml Input_variance.ml
qp_create_ezfio qp_create_ezfio
qp_create_ezfio.native qp_create_ezfio.native
qp_edit qp_edit

8
src/dft_one_e/e_xc_general.irp.f
View File

@ -4,7 +4,7 @@ BEGIN_PROVIDER [double precision, energy_x, (N_states)]
! correlation energies general providers. ! correlation energies general providers.
END_DOC END_DOC
BEGIN_SHELL [ /usr/bin/env python ] BEGIN_SHELL [ /usr/bin/env python2 ]
import os import os
import glob import glob
from qp_path import QP_SRC from qp_path import QP_SRC
@ -19,8 +19,8 @@ for f in functionals:
prefix = "else " prefix = "else "
print """ print """
else else
print*, 'exchange functional required does not exist ...' print *, 'exchange functional required does not exist ...'
print*,'exchange_functional ',exchange_functional print *, 'exchange_functional ',exchange_functional
stop""" stop"""
print "endif" print "endif"
@ -38,7 +38,7 @@ print "endif"
! correlation and exchange energies general providers. ! correlation and exchange energies general providers.
END_DOC END_DOC
BEGIN_SHELL [ /usr/bin/env python ] BEGIN_SHELL [ /usr/bin/env python2 ]
import os import os
import glob import glob
from qp_path import QP_SRC from qp_path import QP_SRC

6
src/dft_one_e/pot_general.irp.f
View File

@ -5,7 +5,7 @@
! general providers for the alpha/beta exchange potentials on the AO basis ! general providers for the alpha/beta exchange potentials on the AO basis
END_DOC END_DOC
BEGIN_SHELL [ /usr/bin/env python ] BEGIN_SHELL [ /usr/bin/env python2 ]
import os import os
import glob import glob
from qp_path import QP_SRC from qp_path import QP_SRC
@ -41,7 +41,7 @@ print "endif"
! general providers for the alpha/beta correlation potentials on the AO basis ! general providers for the alpha/beta correlation potentials on the AO basis
END_DOC END_DOC
BEGIN_SHELL [ /usr/bin/env python ] BEGIN_SHELL [ /usr/bin/env python2 ]
import os import os
import glob import glob
from qp_path import QP_SRC from qp_path import QP_SRC
@ -200,7 +200,7 @@ print "endif"
! general providers for the alpha/beta exchange/correlation potentials on the AO basis ! general providers for the alpha/beta exchange/correlation potentials on the AO basis
END_DOC END_DOC
BEGIN_SHELL [ /usr/bin/env python ] BEGIN_SHELL [ /usr/bin/env python2 ]
import os import os
import glob import glob
from qp_path import QP_SRC from qp_path import QP_SRC