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Home Page: http://xopt.readthedocs.io/en/latest/
eXternal OPTimizer for quantum chemistry
Home Page: http://xopt.readthedocs.io/en/latest/
Issue: some programs rely on setting OMP_NUM_THREADS
, e.g. for hybrid MPI/OpenMPI.
Separate threading for xopt
can be handled with OPENBLAS/MKL_NUM_THREADS
but a command line option is desirable.
model hessian construction needs to be made aware of linear molecules. Results into incomplete input Hessian or even segmentation fault.
Current work around: use -hmodel 1
(unit hessian)
Hi developers,
It is possible to add an new internal interface for Priroda code
http://rad.chem.msu.ru/~laikov/p061019/
This is a very small and very compact but relatively very powerful QC code, especially for relativistic DFT calculation.
Hi,
I use ifort 19 to compile the xopt, I got below error:
Makefile:112: extraneous text after 'ifeq' directive
Building: "2.0-dev"
writing new version.dat
ifort -module mod -static -DINTEL -DDFTD3 -DGCP -DLBFGS -O2 -c src/modules.F90 -o build/modules.o
modules.F90(14): #error: #if: syntax error.
modules.F90(14): #warning: illegal token on preprocessor directive line.
Makefile:181: recipe for target 'build/modules.o' failed
make: *** [build/modules.o] Error 1
Any suggestion?
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