From c26efd97a4e77c6305fed86ab0c23439961135fa Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 13 Jul 2010 19:45:35 +0200 Subject: [PATCH] Improved documentation --- doc/eplf.pdf | Bin 0 -> 123365 bytes doc/eplf.texi | 10 ++++-- doc/ezfio.texi | 26 ++++++++------ doc/interface.texi | 82 +++++++++++++++++++++++++++++++++++++++++++ doc/programming.texi | 25 +++++++++++++ doc/running.texi | 16 +++++++++ doc/wf.texi | 41 +++++++++++++++++----- scripts/eplf_edit.py | 11 +++++- scripts/to_ezfio.py | 6 ++-- 9 files changed, 191 insertions(+), 26 deletions(-) create mode 100644 doc/eplf.pdf create mode 100644 doc/interface.texi create mode 100644 doc/programming.texi create mode 100644 doc/running.texi diff --git a/doc/eplf.pdf b/doc/eplf.pdf new file mode 100644 index 0000000000000000000000000000000000000000..10d62cbd745cff7646b06b845841777b9f46fa25 GIT binary patch literal 123365 zcmbT8bzEJ$w(oIwcNXsM6t|+qi@Q6;-JRm@P~6?!-QBH7aV-vy-F^1CJ@1}(?>>(| z*2>J9Nk%gBnaTGzMj(?D5u;&zT 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zij}7q9R~g_K-vbgfo?i99~edvg+<{==)XWJpcTMCNixz~#Xz!xAuy$e=SJ zV_krS2zh8084Ax*7nH+d*)gLaXU9?(2^}7pWh5+gU}2UKF|0a8p-99<+9R;HMFra=l}^O9nUVq zky!K$`h_UjnA(HtqFD5dL}AbvR(vQ72BO?%!iU1(p{<`q#y&Ox8rn-(%Hi0tVDM1l z0OoRd0<;OR$Z*hh!7RfN2yFQ9cr=UsAyIfdtKCEJpsj$pJrWVRP_xMJ?3nRH0vl!$ z0p#6fstXSKNFuAQ(14Jf6*C%zgLX}peo3rr0T?|V&)yyp+Ps+RqERHaH4S9Y37@qb zJ3cg)b$uYw7>KWwr7i}&hzt+?QGmG*uq@dy1E0fcYiJx6I%+f5#Ulx9Gk!*U#B7sq|^ozyd*|1g~W=5ghoS`TjshL9D6wofekZQ`t1Dz zs$Nz2.3. +@irp can be downloaded from @url{http://irpf90.ups-tlse.fr} + +The input/output data are handled by the Eazy Fortran I/O library generator (EZFIO), +which can be downloaded from @url{http://ezfio.sourceforge.net}. In this way, the +data needed by the Fortran code is accessible both by Fortran an Python using the +same API. The computational part of @eplf is written in @irp and the user +interfaces are written in Python. + + + diff --git a/doc/running.texi b/doc/running.texi new file mode 100644 index 0000000..49546d2 --- /dev/null +++ b/doc/running.texi @@ -0,0 +1,16 @@ +@section Running the calculation + +To run the calculation, run the @command{./run_test.out.ezfio.sh} command, +or place it in a submission script of a batch queuing system. + +Once the calculation is done, the grid is saved into the @ezfio database. +It can be converted to a cube file using the @command{to_cube} tool, +specifying as a first argument the @ezfio database, and which grid to convert +as a second argument. For example: +@example +to_cube test.out.ezfio eplf +@end example +produces the file @file{test.out.ezfio_eplf.cube} + + + diff --git a/doc/wf.texi b/doc/wf.texi index b02242d..c771ef8 100644 --- a/doc/wf.texi +++ b/doc/wf.texi @@ -1,3 +1,9 @@ +In theory, the @eplf can be computed from any kind of wave function (but note +that the present code is written in the Restricted Hartree-Fock framework). +The first step is to calculate a wave function using a quantum +chemistry code. Then, the parameters of the wave function need to be saved in +the @ezfio database in order to be communicated to the @exe fortran program. + @section Wave function preparation @macro gamess @@ -24,14 +30,22 @@ {@acronym{CI} } @end macro -Output files of Gaussian, Molpro and @gamess can be read to build the wave function files. -A major constraint is to realize @emph{single point} a calculation. +Wave functions calculated using Gaussian, Molpro and @gamess can be read from +the output files. A major constraint is to realize a @emph{single point} +calculation, all the following quantities appearing in the output file: +@itemize +@item The basis set +@item The full set of MOs +@item The coefficients of the Slater determinant expansion for @ci wave functions. +@end itemize @subsection Using Gaussian In the Gaussian input file, use the keywords @code{GFPRINT} and @code{pop=Full}. In the case of @cas wave functions, use the @code{#p} keyword and the @code{SlaterDet} attribute of the @code{CAS} keyword. +When doing a @cas with Gaussian, first do the Hartree-Fock calculation saving the checkpoint +file and then do the @cas in a second step. @subsection Using Molpro @@ -43,22 +57,31 @@ Use the following options in the Molpro input file: @item @code{gthresh,printci=0.;} for @mcscf calculations @end itemize -An @rhf calculation is mandatory before any @mcscf calculation. Be sure to -print @emph{all} molecular orbitals using the @code{orbprint} keyword. +An @rhf calculation is mandatory before any @mcscf calculation, since some +information is printed only the @rhf part. Be sure to print @emph{all} molecular +orbitals using the @code{orbprint} keyword, and to use the same spin multiplicity +and charge between the @rhf and the @cas. @subsection Using @gamess For @mcscf calculations, first compute the @mcscf single-point wave function -with the @acronym{GUGA} algorithm. Then, put the the @mcscf orbitals in the -@gamess input file, and run a single-point @acronym{GUGA} @ci calculation with +with the @acronym{GUGA} algorithm. Then, put the the @mcscf orbitals (of the +@code{.dat} file) in the @gamess input file, and run a single-point +@acronym{GUGA} @ci calculation with the following keywords: @itemize @bullet @item -@code{PRTTOL=0.0} in the @code{$GUGDIA} group +@code{PRTTOL=0.0001} in the @code{$GUGDIA} group to use a threshold of @math{10^{-4}} on +the @ci coefficients @item -@code{NPRT=2} in the @code{$CIDRT} group +@code{NPRT=2} in the @code{$CIDRT} group to print the CSF expansions in terms of Slater determinants @item -@code{PRTMO=.T.} in the @code{$GUESS} group +@code{PRTMO=.T.} in the @code{$GUESS} group to print the molecular orbitals @end itemize +@subsection Using your own code +Any other code producing a wave function can be used, as long as you are able to gather all +the needed data. + + diff --git a/scripts/eplf_edit.py b/scripts/eplf_edit.py index 7d03e4d..bab8f4b 100755 --- a/scripts/eplf_edit.py +++ b/scripts/eplf_edit.py @@ -263,6 +263,12 @@ def edit_temp_file(input_file,write_file,read_file,saved_file=None): def build_script(inp): run_script = "run_"+inp.name +# try: +# file = open(run_script,'r') +# file.close() +# return +# except: +# pass file = open(run_script,'w') buffer = """ #!/bin/bash @@ -271,7 +277,10 @@ $RUNCOMMAND """.lstrip() command = "${EPLF_PATH}/bin/eplf %s"%(inp.name) if inp.has_mpi: - command = "${EPLF_MPIRUN} -np %d "%(inp.nproc)+command + if inp.nproc <= 0: + command = "${EPLF_MPIRUN} "+command + else: + command = "${EPLF_MPIRUN} -np %d "%(inp.nproc)+command buffer = buffer.replace("$RUNCOMMAND",command) print >>file, buffer file.close() diff --git a/scripts/to_ezfio.py b/scripts/to_ezfio.py index 2ff277b..2bf9d9c 100755 --- a/scripts/to_ezfio.py +++ b/scripts/to_ezfio.py @@ -146,17 +146,17 @@ def write_ezfioFile(res,filename): # Determinants det_thr = 1.e-6 closed_mos = res.closed_mos - nactive = ezfio.get_mo_basis_mo_active_num() + virtual_mos = res.virtual_mos dets_a = [] dets_b = [] for d in res.determinants: dnew_a = [] dnew_b = [] for x in d['alpha']: - if x not in closed_mos: + if x not in closed_mos+virtual_mos: dnew_a.append(x+1) for x in d['beta']: - if x not in closed_mos: + if x not in closed_mos+virtual_mos: dnew_b.append(x+1) for x in range(res.num_alpha-len(dnew_a)-len(closed_mos)): dnew_a.append(0)