UT theoretical chemistry code forum

Hello,
I tried to compile vasp using your new VTSTcode on my computer and got the errors as following. I used intel ifort, mkl and impi for compiling.

optics.o: In function `calc_nabij_':
optics.f90:(.text+0x513c): undefined reference to `rdatab_'
optics.f90:(.text+0x528c): undefined reference to `rdatab_'
optics.f90:(.text+0x543c): undefined reference to `rdatab_'
optics.f90:(.text+0x55a7): undefined reference to `rdatab_'
elpol.o:elpol.f90:(.text+0xb16): more undefined references to `rdatab_' follow
elpol.o: In function `elpol_mp_berry_':
elpol.f90:(.text+0xb57c): undefined reference to `zgeco_'
elpol.f90:(.text+0xb5ce): undefined reference to `zgedi_'
setlocalpp.o: In function `pottorho_':
setlocalpp.f90:(.text+0x1a72): undefined reference to `errf_'
aedens.o: In function `aedens_mp_init_aedens_':
aedens.f90:(.text+0x6bd7): undefined reference to `rdatab_'
make: *** [vasp] Error 1

Can you give me a suggestion?
Thanks in advance
thshwy

None of these objects are related to our code. Make sure that you can compile the regular vasp first. It looks like you need to (for a start) properly build the vasp library.

I have compiled the regular vasp. The compile was successed

Well, it might be some little error in the makefile. Try just commenting the lines with our objects and see if it builds. I don't see any way that these errors can be related to our code. I recognize these missing functions as being part of the vasp library (rdatab, errf, and zge*). Check for spaces instead of tabs in added lines to the makefile. Also remember to make clean. As I said, none of these functions or files are related to our code and I see no way that our code could cause these build errors.

Just to be clear, the only change that you should have is to include our source and add these objects to your makefile before chain.o:

dimer.o dynmat.o neb.o lanczos.o instanton.o sd.o cg.o qm.o lbfgs.o bfgs.o fire.o opt.o

Thank you for your advice. I compiled the vasp library again and the compiling using new VTSTcode was finished. Thanks a lot!