diff --git a/ocaml/.gitignore b/ocaml/.gitignore index 810dba2d..888fa10e 100644 --- a/ocaml/.gitignore +++ b/ocaml/.gitignore @@ -4,7 +4,42 @@ element_create_db.byte ezfio.ml .gitignore Git.ml -Input_*.ml +Input_ao_one_e_ints.ml +Input_ao_two_e_erf_ints.ml +Input_ao_two_e_ints.ml +Input_auto_generated.ml +Input_becke_numerical_grid.ml +Input_cassd.ml +Input_champ.ml +Input_cipsi.ml +Input_cipsi_tc_bi_ortho.ml +Input_cosgtos_ao_int.ml +Input_davidson_keywords.ml +Input_davidson.ml +Input_density_for_dft.ml +Input_determinants.ml +Input_dft_keywords.ml +Input_dressing.ml +Input_fci_tc_bi.ml +Input_general_mrci.ml +Input_mo_localization.ml +Input_mo_one_e_ints.ml +Input_mo_two_e_erf_ints.ml +Input_mo_two_e_ints.ml +Input_mpn.ml +Input_mu_of_r.ml +Input_nuclei.ml +Input_perturbation.ml +Input_pseudo.ml +Input_qmcchem.ml +Input_scf_utils.ml +Input_some_mu_of_r.ml +Input_tc_keywords.ml +Input_three_body_ints.ml +Input_trust_region.ml +Input_two_body_rdm.ml +Input_utils.ml +Input_utils_trust_region.ml qp_create_ezfio qp_create_ezfio.native qp_edit diff --git a/ocaml/Progress_bar.ml b/ocaml/Progress_bar.ml index bc720b95..2cd3d19e 100644 --- a/ocaml/Progress_bar.ml +++ b/ocaml/Progress_bar.ml @@ -10,7 +10,7 @@ type t = next : float; } -let init ?(bar_length=20) ?(start_value=0.) ?(end_value=1.) ~title = +let init ?(bar_length=20) ?(start_value=0.) ?(end_value=1.) title = { title ; start_value ; end_value ; bar_length ; cur_value=start_value ; init_time= Unix.time () ; dirty = false ; next = Unix.time () } diff --git a/ocaml/TaskServer.ml b/ocaml/TaskServer.ml index ad827316..5d9d2416 100644 --- a/ocaml/TaskServer.ml +++ b/ocaml/TaskServer.ml @@ -155,7 +155,7 @@ let new_job msg program_state rep_socket pair_socket = ~start_value:0. ~end_value:1. ~bar_length:20 - ~title:(Message.State.to_string state) + (Message.State.to_string state) in let result = diff --git a/src/tc_keywords/EZFIO.cfg b/src/tc_keywords/EZFIO.cfg index b3e8081b..4c35d88c 100644 --- a/src/tc_keywords/EZFIO.cfg +++ b/src/tc_keywords/EZFIO.cfg @@ -78,7 +78,7 @@ default: True [symetric_fock_tc] type: logical -doc: If |true|, using F+F^\dagger as Fock TC +doc: If |true|, using F+F^t as Fock TC interface: ezfio,provider,ocaml default: False diff --git a/src/zmq/f77_zmq_free.h b/src/zmq/f77_zmq_free.h deleted file mode 120000 index ac5e33cd..00000000 --- a/src/zmq/f77_zmq_free.h +++ /dev/null @@ -1 +0,0 @@ -../../include/f77_zmq_free.h \ No newline at end of file diff --git a/src/zmq/f77_zmq_module.f90 b/src/zmq/f77_zmq_module.F90 similarity index 50% rename from src/zmq/f77_zmq_module.f90 rename to src/zmq/f77_zmq_module.F90 index 1e4a5af3..9171f11c 100644 --- a/src/zmq/f77_zmq_module.f90 +++ b/src/zmq/f77_zmq_module.F90 @@ -1,4 +1,4 @@ module f77_zmq - include 'f77_zmq_free.h' +#include "f77_zmq_free.h" end module