hokru / xopt Goto Github PK

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?