Closed lqhenwunai closed 4 years ago
@lqhenwunai please post your entire code, compile command + full output, and other details (at least the compiler version)
@evaleev The input file "hartree-fock.cc" is uploaded as the .txt file. I simply add libint2::BasisSet obs("cc-pVDZ",atoms); at line 86.
The compile command is simply "make". The related compiler versions are GNU Make 4.1 gcc version 7.4.0
The output is as follows: output.txt
on line 46 you defined struct Atom
which is then used to define the type of variable atoms
. Constructor for BasisSet expects a vector of libint2::Atom
s, not a vector of your Atom
s.
You are clearly trying to adjust hartree-fock.cc example to use BasisSet ... replace the definition of Atom
with using Atom = libint2::Atom
and it should compile. Replace shells
with obs
and it should at least get to the guess step. You will need to borrow more code from hartree-fock++.cc
to make it do what you want.
Dear all,
I am trying to use libint to interface with our own codes. For test purpose, in the hartree-fock.cc example file, I wrote:
libint2::BasisSet obs("cc-pVDZ",atoms);
after the vector atoms reading geometries. Namely:
{
} ---------------------------------------
However, the compilation says: hartree-fock.cc:86:42: error: no matching function for call to ‘libint2::BasisSet::BasisSet(const char [8], std::vector&)’
libint2::BasisSet obs("cc-pVDZ",atoms);
I am using libint-2.6.
Is there something changed in libint-2.6 but not updated in libint-WIKI? And what is the basis set format for built-in basis sets? If I need to read in a non-standard basis set, how do I create corresponding BasisSet object?
Many thanks for your help.
best