From 721f3d668aa4b9f10fe2a7036a92c8e57b4b9cc6 Mon Sep 17 00:00:00 2001 From: vijay Date: Wed, 16 Dec 2020 09:00:19 +0100 Subject: [PATCH 1/3] Typos corrected. --- docs/source/programmers_guide/programming.rst | 18 +++++++++--------- 1 file changed, 9 insertions(+), 9 deletions(-) diff --git a/docs/source/programmers_guide/programming.rst b/docs/source/programmers_guide/programming.rst index cc349990..e2865d99 100644 --- a/docs/source/programmers_guide/programming.rst +++ b/docs/source/programmers_guide/programming.rst @@ -6,7 +6,7 @@ To program in the |qp|, it is required that you are familiar with the |IRPF90| code generator. A GitBook can be found `here `_, and programmers are encouraged to visit this manual. -|IRPF90| make programming very simple. The only information a programmer needs +|IRPF90| makes programming very simple. The only information a programmer needs in order to write a new program is the name of the required |IRPF90| entities which may already exist in other modules. For example, writing a program which prints the Hartree-Fock energy is as simple as: @@ -24,7 +24,7 @@ prints the Hartree-Fock energy is as simple as: The only required information was the existence of a provider for -:command:`hf_energy`. A detailed list of all the providers, subroutines +:command:`HF_energy`. A detailed list of all the providers, subroutines and functions of the |qp| can be found in the appendix of this manual. @@ -32,10 +32,10 @@ and functions of the |qp| can be found in the appendix of this manual. Architecture ============ -As |IRPF90| is used, the programmer doesn't have a full control of the sequence +As |IRPF90| is used, the programmer doesn't have full control of the sequence of instructions in the produced Fortran code. This explains why the input data -is stored in a database rather than in sequential text files. Indeed, the -programmer can't know by advance in which order the files will be read, so a +is stored in a database rather than in sequential text files. Consequently, the +programmer can't know in advance the order in which the files will be read, so a simple random access to persistent data is needed. The |EZFIO| library generator is a practical answer to this problem. @@ -45,10 +45,10 @@ This is done mostly using the command line or scripting. .. important:: - Each command modifies the state of the |EZFIO| database, so running twice the - same program on the same database may have different behaviors because of the + Each command modifies the state of the |EZFIO| database, so running the + same program twice on the same database may have different behavior because of the state of the database. For reproducibility, users are encouraged to run scripts - where a fresg new |EZFIO| database is created at the beginning of the + where a fresh new |EZFIO| database is created at the beginning of the script. This way of running the |qp| makes calculations reproducible. @@ -97,7 +97,7 @@ in the `FCIDUMP` format (see :ref:`fcidump`). All the results are stored in the |EZFIO| directory, so users willing to fetch data such as the |MOs| or the |CI| coefficients should use the |EZFIO| API. -There multiple major ways to do this: +There are multiple major ways to do this: * Write a script in Python or OCaml and use the Python |EZFIO| API. The script :file:`$QP_ROOT/bin/qp_convert_output_to_ezfio` is a good example to understand From 4c55e1ddbea0827766163fa096ffdd08a908f64b Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 12 Mar 2021 11:41:58 +0100 Subject: [PATCH 2/3] Fixes #148 --- src/cipsi/pt2_stoch_routines.irp.f | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/cipsi/pt2_stoch_routines.irp.f b/src/cipsi/pt2_stoch_routines.irp.f index 281b0c5d..6d7a7ceb 100644 --- a/src/cipsi/pt2_stoch_routines.irp.f +++ b/src/cipsi/pt2_stoch_routines.irp.f @@ -189,7 +189,7 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in) if (zmq_put_ivector(zmq_to_qp_run_socket,1,'pt2_stoch_istate',pt2_stoch_istate,1) == -1) then stop 'Unable to put pt2_stoch_istate on ZMQ server' endif - if (zmq_put_dvector(zmq_to_qp_run_socket,1,'threshold_generators',threshold_generators,1) == -1) then + if (zmq_put_dvector(zmq_to_qp_run_socket,1,'threshold_generators',(/threshold_generators/),1) == -1) then stop 'Unable to put threshold_generators on ZMQ server' endif From 8144e529f55a58367b7a5d78905411d204592dfd Mon Sep 17 00:00:00 2001 From: mveril Date: Fri, 12 Mar 2021 14:44:27 +0100 Subject: [PATCH 3/3] Other fixes for Ubuntu 20.10 --- src/cipsi/slave_cipsi.irp.f | 4 ++-- src/cipsi/zmq_selection.irp.f | 2 +- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/src/cipsi/slave_cipsi.irp.f b/src/cipsi/slave_cipsi.irp.f index e9990986..8583c9c1 100644 --- a/src/cipsi/slave_cipsi.irp.f +++ b/src/cipsi/slave_cipsi.irp.f @@ -100,7 +100,7 @@ subroutine run_slave_main IRP_IF MPI_DEBUG call mpi_print('zmq_get_dvector threshold_generators') IRP_ENDIF - if (zmq_get_dvector(zmq_to_qp_run_socket,1,'threshold_generators',threshold_generators,1) == -1) cycle + if (zmq_get_dvector(zmq_to_qp_run_socket,1,'threshold_generators',(/threshold_generators/),1) == -1) cycle IRP_IF MPI_DEBUG call mpi_print('zmq_get_dvector energy') IRP_ENDIF @@ -212,7 +212,7 @@ subroutine run_slave_main IRP_IF MPI_DEBUG call mpi_print('zmq_get_dvector threshold_generators') IRP_ENDIF - if (zmq_get_dvector(zmq_to_qp_run_socket,1,'threshold_generators',threshold_generators,1) == -1) cycle + if (zmq_get_dvector(zmq_to_qp_run_socket,1,'threshold_generators',(/threshold_generators/),1) == -1) cycle IRP_IF MPI_DEBUG call mpi_print('zmq_get_dvector energy') IRP_ENDIF diff --git a/src/cipsi/zmq_selection.irp.f b/src/cipsi/zmq_selection.irp.f index 081d998f..7bc0df57 100644 --- a/src/cipsi/zmq_selection.irp.f +++ b/src/cipsi/zmq_selection.irp.f @@ -49,7 +49,7 @@ subroutine ZMQ_selection(N_in, pt2, variance, norm) if (zmq_put_dvector(zmq_to_qp_run_socket,1,'selection_weight',selection_weight,N_states) == -1) then stop 'Unable to put selection_weight on ZMQ server' endif - if (zmq_put_dvector(zmq_to_qp_run_socket,1,'threshold_generators',threshold_generators,1) == -1) then + if (zmq_put_dvector(zmq_to_qp_run_socket,1,'threshold_generators',(/threshold_generators/),1) == -1) then stop 'Unable to put threshold_generators on ZMQ server' endif call create_selection_buffer(N, N*2, b)