ghb24 / neci_stable Goto Github PK

Standalone NECI codebase designed for FCIQMC and other stochastic quantum chemistry methods.

License: GNU General Public License v3.0

C 0.21% Gnuplot 0.02% Makefile 0.01% Python 1.79% Fortran 58.86% C++ 0.31% Shell 0.23% Perl 0.24% CMake 0.60% Roff 36.80% Nearley 0.93% Dockerfile 0.01%

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tyzhang1993 hemenhosseini jellby glimanni huili-group yaoyongxin jrrk alejandrogallo dombrno xielm12 kguther mdav2 xiaoliu161147 jphaupt chenliuwang isobestico fermiq chrinide

neci_stable's Issues

Broken link to FCIDUMP file in the user manual

In the tutorial, the link to the FCIDUMP file of the example results into a "Link not found" message. Could you fix the link or upload the FCIDUMP file to the repository?

Test input does not work

Dear all,

After compiling the code, I tried the test case from the manual. Apparently, some keywords are outdated and thus not accepted anymore by NECI. Below, there is an updated file which does work, although I am not entirely that the tau search is turned on properly.

# comments are given like this
# simple N2 FCIQMC calculation
# for more complex FCIQMC variations , see the keywords for additional options
# such as the Hubbard model , transcorrelated options , or GAS-CI
title
  # read integrals from FCIDUMP
  system read
    electrons 6
    nonuniformrandexcits pchb delocalised
  endsys
  calc
    nmcyc 10000
    # for reproducibility
    seed 8
    totalWalkers 50000
    tau-values start user-defined 0.01
    #tau-search
    # use the initiator method
    truncinitiator
    addtoinitiator 3
    methods
      method vertex fcimc
    endmethods
  endcalc
  logging
    hdf5-pops
  endlog
end

Cant built with gcc 10

Hi,
I'am trying to compile, using CMake. An I am getting this error:

`NECI_STABLE/src/DetCalc.F90:241:65:

151 | CALL GENEXCIT(FDET,iExcitLevel,NBASIS,NEL,0,(/0.0_dp/),NDET,1,G1,.TRUE.,NBASISMAX,.TRUE.)
| 2
......
241 | CALL GENEXCIT(FDET,iExcitLevel,NBASIS,NEL,NMRKS(1,2),HAMIL,NDET,1,G1,.TRUE.,NBASISMAX,.FALSE.)
| 1
Error: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)).`

Probably due to the version of GCC.

Unclear/no license

The top-level README.md has a copyright notice ("Copyright (c) 2013, Ali Alavi"), but no license. As NECI was mentioned in the recent PySCF paper (https://arxiv.org/abs/1701.08223), it would be good to clarify whether NECI has a similar license to PySCF or not; or rather, it would be good in general to clarify the license.

Allow usage of external fypp program

It seems NECI insists on the git submodule being present, even if fypp is installed in /usr/local/bin e.g.:

CMake Error at cmake/neci_add_library.cmake:121 (message):
  fypp preprocessor missing.  Please do `git submodule update --init` in the
  git repository.

It'd be nice if NECI could use a system-installed version.

Also, the fypp commit id is pretty old, there has been a 3.0 release of fypp this year, is that one working as well?

CMake failure if the hostname is too long

If the hostname makes the string longer than the box then we get the failure below. This was with commit d7a9e87ed6a4a29479dc25fbf36a7bb556c3f5a3.

-- 
--   +---------------------------------------------------+
--   | NECI configuration now complete                   |
--   |                                                   |
--   | VERSION 1.0.0                                     |
--   | SHAID                                             |
--   | TYPE    RELEASE                                   |
CMake Error at cmake/neci_print_summary.cmake:32 (string):
  string begin index: 53 is out of range 0 - 51
Call Stack (most recent call first):
  cmake/neci_print_summary.cmake:45 (box_side)
  CMakeLists.txt:156 (neci_print_summary)


-- Configuring incomplete, errors occurred!

Running NECI failes

Dear developers,

I am currently trying to compile and run NECI on my notebook. I am able to compile the code, but starting any kind of calculation with NECI, the trial fails with a not useful error message.

Error message

Backtrace for this error:
#0 0x7f07aecf151f in ???
at ./signal/../sysdeps/unix/sysv/linux/x86_64/libc_sigaction.c:0
#1 0x0 in ???

The last few lines of the output file of the directory NECI_STABLE/test_suite/neci/parallel/N_FCIMCPar

Setting integer bit-length of determinants as bit-strings to: 64
SYMMETRY MULTIPLICATION TABLE
No Symmetry table found.
21 Symmetry PAIRS
8 DISTINCT ORBITAL PAIR PRODUCT SYMS
Symmetry and spin of orbitals correctly set up for excitation generators.
Simply transferring this into a spin orbital representation.
Not storing the H matrix.

My setup:

Ubuntu 22 hosted on Windows Subsystem
Compilers: GCC 10 (the oldest compiler still available on the system) and GCC13
MPI: OpenMPI 4.1.5
AMD Ryzen5 5600H
16 GB RAM

I tried to compile with and without HDF5 1.12.2.
I tried to compile the Code with the standard optimization level (-O3) and the debug one (-Og), always with the same result.
I tried a serial run and a parallel run.

Do you have any advice on how to compile and run the code? What are the memory requirements of the code apart from the replicated ERIs?

Build error with gfortran-10

I am getting a build error on Debian testing/unstable with gfortran-10.2.0:

  4%] Building Fortran object src/CMakeFiles/libneci.dir/guga_bitRepOps.F90.o
cd "/build/neci-6lCsLR/neci-0.0~git20200402.c6926bd/obj-x86_64-linux-gnu/src" && /usr/bin/f95 -DDISABLE_FFTW -DDSFMT_MEXP=19937 -DGFORTRAN_ -DHAVE_SSE2 -DHElement_t=real -DINT64_ -DLinux_ -DMAXMEM=99999 -DPARALLEL -DPOINTER8 -DSHARED_MEM_ -D_CONFIG=\"cmake-GNU-par-RELEASE\" -D_VCS_VER=\"\" -I"/build/neci-6lCsLR/neci-0.0~git20200402.c6926bd/src" -I/usr/lib/x86_64-linux-gnu/openmpi/include/openmpi -I/usr/lib/x86_64-linux-gnu/openmpi/include -I/usr/lib/x86_64-linux-gnu/fortran/gfortran-mod-15/openmpi -I/usr/lib/x86_64-linux-gnu/openmpi/lib -I"/build/neci-6lCsLR/neci-0.0~git20200402.c6926bd/obj-x86_64-linux-gnu/modules/libneci" -ffree-line-length-none -m64 -O3 -J../modules/libneci -c "/build/neci-6lCsLR/neci-0.0~git20200402.c6926bd/src/guga_bitRepOps.F90" -o CMakeFiles/libneci.dir/guga_bitRepOps.F90.o
/build/neci-6lCsLR/neci-0.0~git20200402.c6926bd/src/guga_bitRepOps.F90:2500:35:

 2500 |         stepValue = int(ishft(iand(ilut(indInt),mask),-offset))
      |                                   1
Error: Arguments of ‘iand’ have different kind type parameters at (1)
make[3]: *** [src/CMakeFiles/libneci.dir/build.make:2440: src/CMakeFiles/libneci.dir/guga_bitRepOps.F90.o] Error 1

Intel oneAPI does not work with `.arrlt.` and `.arrgt.`

I cannot build NECI by Intel oneAPI even if IFORT_ is defined (see #7); I’m not sure if this is oneAPI’s bug or not.

Steps to reproduce is as follows:

$ ifx --version
ifx (IFORT) 2022.0.0 20211123
Copyright (C) 1985-2021 Intel Corporation. All rights reserved.

$ cmake --version
cmake version 3.22.2

CMake suite maintained and supported by Kitware (kitware.com/cmake).
$ git describe --always
007b67f45a9f
$ CC=icx CXX=icpx FC=ifx cmake -S . -B build -DCMAKE_Fortran_FLAGS=-DIFORT_
$ cmake --build build
[  0%] Building Fortran object src/CMakeFiles/libneci.dir/__/templated/libneci/quicksort.F90.o
/tmp/neci_stable/build/templated/libneci/quicksort.F90(2897): error #6767: No matching user defined OPERATOR with the given type and rank has been defined.   [ARRLT]
                        if (arr(:,(((i)*nskip_)+1)) .arrlt. a) exit
-----------------------------------------------------^
/tmp/neci_stable/build/templated/libneci/quicksort.F90(2897): error #6341: A logical data type is required in this context.
                        if (arr(:,(((i)*nskip_)+1)) .arrlt. a) exit
----------------------------------------------------^
/tmp/neci_stable/build/templated/libneci/quicksort.F90(2944): error #6767: No matching user defined OPERATOR with the given type and rank has been defined.   [ARRGT]
                if (arr(:,(((lo)*nskip_)+1)) .arrgt. arr(:,(((hi)*nskip_)+1))) then
----------------------------------------------^
/tmp/neci_stable/build/templated/libneci/quicksort.F90(2944): error #6341: A logical data type is required in this context.
                if (arr(:,(((lo)*nskip_)+1)) .arrgt. arr(:,(((hi)*nskip_)+1))) then
---------------------------------------------^
/tmp/neci_stable/build/templated/libneci/quicksort.F90(2965): error #6767: No matching user defined OPERATOR with the given type and rank has been defined.   [ARRGT]
                if (arr(:,(((lo+1)*nskip_)+1)) .arrgt. arr(:,(((hi)*nskip_)+1))) then
------------------------------------------------^
/tmp/neci_stable/build/templated/libneci/quicksort.F90(2965): error #6341: A logical data type is required in this context.
                if (arr(:,(((lo+1)*nskip_)+1)) .arrgt. arr(:,(((hi)*nskip_)+1))) then
-----------------------------------------------^
/tmp/neci_stable/build/templated/libneci/quicksort.F90(2986): error #6767: No matching user defined OPERATOR with the given type and rank has been defined.   [ARRGT]
                if (arr(:,(((lo)*nskip_)+1)) .arrgt. arr(:,(((lo+1)*nskip_)+1))) then
----------------------------------------------^
/tmp/neci_stable/build/templated/libneci/quicksort.F90(2986): error #6341: A logical data type is required in this context.
                if (arr(:,(((lo)*nskip_)+1)) .arrgt. arr(:,(((lo+1)*nskip_)+1))) then
---------------------------------------------^
/tmp/neci_stable/build/templated/libneci/quicksort.F90(3019): error #6767: No matching user defined OPERATOR with the given type and rank has been defined.   [ARRLT]
                    do while (arr(:,(((i)*nskip_)+1)) .arrlt. a)
-------------------------------------------------------^
/tmp/neci_stable/build/templated/libneci/quicksort.F90(3019): error #6341: A logical data type is required in this context.
                    do while (arr(:,(((i)*nskip_)+1)) .arrlt. a)
------------------------------------------------------^
/tmp/neci_stable/build/templated/libneci/quicksort.F90(3025): error #6767: No matching user defined OPERATOR with the given type and rank has been defined.   [ARRGT]
                    do while (arr(:,(((j)*nskip_)+1)) .arrgt. a)
-------------------------------------------------------^
/tmp/neci_stable/build/templated/libneci/quicksort.F90(3025): error #6341: A logical data type is required in this context.
                    do while (arr(:,(((j)*nskip_)+1)) .arrgt. a)
------------------------------------------------------^
/tmp/neci_stable/build/templated/libneci/quicksort.F90(4070): error #6767: No matching user defined OPERATOR with the given type and rank has been defined.   [ARRLT]
                        if (arr(:,(((i)*nskip_)+1)) .arrlt. a) exit
-----------------------------------------------------^
/tmp/neci_stable/build/templated/libneci/quicksort.F90(4070): error #6341: A logical data type is required in this context.
                        if (arr(:,(((i)*nskip_)+1)) .arrlt. a) exit
----------------------------------------------------^
/tmp/neci_stable/build/templated/libneci/quicksort.F90(4117): error #6767: No matching user defined OPERATOR with the given type and rank has been defined.   [ARRGT]
                if (arr(:,(((lo)*nskip_)+1)) .arrgt. arr(:,(((hi)*nskip_)+1))) then
----------------------------------------------^
/tmp/neci_stable/build/templated/libneci/quicksort.F90(4117): error #6341: A logical data type is required in this context.
                if (arr(:,(((lo)*nskip_)+1)) .arrgt. arr(:,(((hi)*nskip_)+1))) then
---------------------------------------------^
/tmp/neci_stable/build/templated/libneci/quicksort.F90(4138): error #6767: No matching user defined OPERATOR with the given type and rank has been defined.   [ARRGT]
                if (arr(:,(((lo+1)*nskip_)+1)) .arrgt. arr(:,(((hi)*nskip_)+1))) then
------------------------------------------------^
/tmp/neci_stable/build/templated/libneci/quicksort.F90(4138): error #6341: A logical data type is required in this context.
                if (arr(:,(((lo+1)*nskip_)+1)) .arrgt. arr(:,(((hi)*nskip_)+1))) then
-----------------------------------------------^
/tmp/neci_stable/build/templated/libneci/quicksort.F90(4159): error #6767: No matching user defined OPERATOR with the given type and rank has been defined.   [ARRGT]
                if (arr(:,(((lo)*nskip_)+1)) .arrgt. arr(:,(((lo+1)*nskip_)+1))) then
----------------------------------------------^
/tmp/neci_stable/build/templated/libneci/quicksort.F90(4159): error #6341: A logical data type is required in this context.
                if (arr(:,(((lo)*nskip_)+1)) .arrgt. arr(:,(((lo+1)*nskip_)+1))) then
---------------------------------------------^
/tmp/neci_stable/build/templated/libneci/quicksort.F90(4192): error #6767: No matching user defined OPERATOR with the given type and rank has been defined.   [ARRLT]
                    do while (arr(:,(((i)*nskip_)+1)) .arrlt. a)
-------------------------------------------------------^
/tmp/neci_stable/build/templated/libneci/quicksort.F90(4192): error #6341: A logical data type is required in this context.
                    do while (arr(:,(((i)*nskip_)+1)) .arrlt. a)
------------------------------------------------------^
/tmp/neci_stable/build/templated/libneci/quicksort.F90(4198): error #6767: No matching user defined OPERATOR with the given type and rank has been defined.   [ARRGT]
                    do while (arr(:,(((j)*nskip_)+1)) .arrgt. a)
-------------------------------------------------------^
/tmp/neci_stable/build/templated/libneci/quicksort.F90(4198): error #6341: A logical data type is required in this context.
                    do while (arr(:,(((j)*nskip_)+1)) .arrgt. a)
------------------------------------------------------^
/tmp/neci_stable/build/templated/libneci/quicksort.F90(16616): error #6767: No matching user defined OPERATOR with the given type and rank has been defined.   [ARRLT]
                        if (arr(:,(((i)*nskip_)+1)) .arrlt. a) exit
-----------------------------------------------------^
/tmp/neci_stable/build/templated/libneci/quicksort.F90(16616): error #6341: A logical data type is required in this context.
                        if (arr(:,(((i)*nskip_)+1)) .arrlt. a) exit
----------------------------------------------------^
/tmp/neci_stable/build/templated/libneci/quicksort.F90(16663): error #6767: No matching user defined OPERATOR with the given type and rank has been defined.   [ARRGT]
                if (arr(:,(((lo)*nskip_)+1)) .arrgt. arr(:,(((hi)*nskip_)+1))) then
----------------------------------------------^
/tmp/neci_stable/build/templated/libneci/quicksort.F90(16663): error #6341: A logical data type is required in this context.
                if (arr(:,(((lo)*nskip_)+1)) .arrgt. arr(:,(((hi)*nskip_)+1))) then
---------------------------------------------^
/tmp/neci_stable/build/templated/libneci/quicksort.F90(16684): error #6767: No matching user defined OPERATOR with the given type and rank has been defined.   [ARRGT]
                if (arr(:,(((lo+1)*nskip_)+1)) .arrgt. arr(:,(((hi)*nskip_)+1))) then
------------------------------------------------^
/tmp/neci_stable/build/templated/libneci/quicksort.F90(16684): error #6341: A logical data type is required in this context.
                if (arr(:,(((lo+1)*nskip_)+1)) .arrgt. arr(:,(((hi)*nskip_)+1))) then
-----------------------------------------------^
/tmp/ifxRmbMBw.i90(16639): catastrophic error: Too many errors, exiting
compilation aborted for /tmp/neci_stable/build/templated/libneci/quicksort.F90 (code 1)
gmake[2]: *** [src/CMakeFiles/libneci.dir/build.make:3168: src/CMakeFiles/libneci.dir/__/templated/libneci/quicksort.F90.o] Error 1
gmake[1]: *** [CMakeFiles/Makefile2:1603: src/CMakeFiles/libneci.dir/all] Error 2
gmake: *** [Makefile:101: all] Error 2

compilation problem

Hello,
The produced fortran dest/PC-ifort64-MPI/optimised/real/cons_neci.f90 file contains C comments at the beginning and the fortran compiler crashed :

#1 "src/lib/cons_neci.F90"
#1 "<command-line>"
#12 "<command-line>"
#1 "/usr/include/stdc-predef.h" 1 3 4
/* Copyright (C) 1991-2013 Free Software Foundation, Inc.
   This file is part of the GNU C Library.

   The GNU C Library is free software; you can redistribute it and/or
   modify it under the terms of the GNU Lesser General Public
   License as published by the Free Software Foundation; either
   version 2.1 of the License, or (at your option) any later version.

   The GNU C Library is distributed in the hope that it will be useful,
   but WITHOUT ANY WARRANTY; without even the implied warranty of
   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
   Lesser General Public License for more details.

   You should have received a copy of the GNU Lesser General Public
   License along with the GNU C Library; if not, see
   <http://www.gnu.org/licenses/>.  */




/* This header is separate from features.h so that the compiler can
   include it implicitly at the start of every compilation.  It must
   not itself include <features.h> or any other header that includes
   <features.h> because the implicit include comes before any feature
   test macros that may be defined in a source file before it first
   explicitly includes a system header.  GCC knows the name of this
   header in order to preinclude it.  */

/* We do support the IEC 559 math functionality, real and complex.  */



/* wchar_t uses ISO/IEC 10646 (2nd ed., published 2011-03-15) /
   Unicode 6.0.  */


/* We do not support C11 <threads.h>.  */


#12 "<command-line>" 2
#1 "src/lib/cons_neci.F90"
module constants

!All use of mpi routines come from this module


uSE mpi

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