diff --git a/ocaml/.gitignore b/ocaml/.gitignore index d9cf2cff..74e83c02 100644 --- a/ocaml/.gitignore +++ b/ocaml/.gitignore @@ -14,20 +14,15 @@ Input_davidson.ml Input_density_for_dft.ml Input_determinants.ml Input_dft_keywords.ml -Input_dft_mu_of_r.ml Input_dressing.ml -Input_ijkl_ints_in_r3.ml Input_mo_one_e_ints.ml Input_mo_two_e_erf_ints.ml Input_mo_two_e_ints.ml -Input_mu_of_r_ints.ml -Input_mu_of_r.ml Input_nuclei.ml Input_perturbation.ml Input_pseudo.ml -Input_rsdft_ecmd.ml Input_scf_utils.ml -Input_two_body_dm.ml +Input_variance.ml qp_create_ezfio qp_create_ezfio.native qp_edit diff --git a/src/dft_one_e/e_xc_general.irp.f b/src/dft_one_e/e_xc_general.irp.f index 2fa48585..dc8b9d9a 100644 --- a/src/dft_one_e/e_xc_general.irp.f +++ b/src/dft_one_e/e_xc_general.irp.f @@ -4,7 +4,7 @@ BEGIN_PROVIDER [double precision, energy_x, (N_states)] ! correlation energies general providers. END_DOC - BEGIN_SHELL [ /usr/bin/env python ] + BEGIN_SHELL [ /usr/bin/env python2 ] import os import glob from qp_path import QP_SRC @@ -19,8 +19,8 @@ for f in functionals: prefix = "else " print """ else - print*, 'exchange functional required does not exist ...' - print*,'exchange_functional ',exchange_functional + print *, 'exchange functional required does not exist ...' + print *, 'exchange_functional ',exchange_functional stop""" print "endif" @@ -38,7 +38,7 @@ print "endif" ! correlation and exchange energies general providers. END_DOC - BEGIN_SHELL [ /usr/bin/env python ] + BEGIN_SHELL [ /usr/bin/env python2 ] import os import glob from qp_path import QP_SRC diff --git a/src/dft_one_e/pot_general.irp.f b/src/dft_one_e/pot_general.irp.f index 9ca38080..237af8c0 100644 --- a/src/dft_one_e/pot_general.irp.f +++ b/src/dft_one_e/pot_general.irp.f @@ -5,7 +5,7 @@ ! general providers for the alpha/beta exchange potentials on the AO basis END_DOC - BEGIN_SHELL [ /usr/bin/env python ] + BEGIN_SHELL [ /usr/bin/env python2 ] import os import glob from qp_path import QP_SRC @@ -41,7 +41,7 @@ print "endif" ! general providers for the alpha/beta correlation potentials on the AO basis END_DOC - BEGIN_SHELL [ /usr/bin/env python ] + BEGIN_SHELL [ /usr/bin/env python2 ] import os import glob 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 END_DOC - BEGIN_SHELL [ /usr/bin/env python ] + BEGIN_SHELL [ /usr/bin/env python2 ] import os import glob from qp_path import QP_SRC