Help with using refactored Vector class

[konrad]

I am preparing a large PR on ISAPT and I noticed that some of the things that I’ve done with psi::Vector half a year ago no longer work in my hands, most likely as a result of PR #2628. Could someone please point out to me the correct way to copy one Vector onto another now?

Here’s what I’m doing right now: the FISAPT class defines
std::map<std::string, std::shared_ptr<Vector> > vectors_;
and then I use it like this:
vectors_["ZA"] = std::make_shared<Vector>("ZA", nA);
(and then some time later)
std::shared_ptr<Vector> ZA = std::make_shared<Vector>("ZA2", nA);
ZA->copy(vectors_["ZA"]);

Here’s the complete compiler error:
/home/kjp0013/psi4_gitisapt/psi4/psi4/src/psi4/fisapt/fisapt.cc:1078:32: error: no matching function for call to 'psi::Vector::copy(std::map<std::__cxx11::basic_string<char>, std::shared_ptr<psi::Vector> >::mapped_type&)'
ZA->copy(vectors_["ZA"]);
^
In file included from /home/kjp0013/psi4_gitisapt/psi4/psi4/src/psi4/libmints/factory.h:32:0,
from /home/kjp0013/psi4_gitisapt/psi4/psi4/src/psi4/fisapt/fisapt.cc:48:
/home/kjp0013/psi4_gitisapt/psi4/psi4/src/psi4/libmints/vector.h:170:10: note: candidate: void psi::IrreppedVector<T>::copy(const psi::IrreppedVector<T>&) [with T = double]
void copy(const IrreppedVector<T>& vector) {
^~~~
/home/kjp0013/psi4_gitisapt/psi4/psi4/src/psi4/libmints/vector.h:170:10: note: no known conversion for argument 1 from 'std::map<std::__cxx11::basic_string<char>, std::shared_ptr<psi::Vector>>::mapped_type {aka std::shared_ptr<psi::Vector>}' to 'const psi::IrreppedVector<double>&'

What am I doing wrong and what should I be doing instead? I do a lot of the same things with psi::Matrix that work just fine.

Thank you,
Konrad

[jmisiewicz]

Hi, Konrad.

You’re one character off. ZA->copy(vectors_["ZA"]); should be ZA->copy(*vectors_["ZA"]);. The difference is the asterisk. The function signature of copy changed so that it now required a Vector and not a pointer to a Vector.

As the developer responsible for that PR, I’ll be happy to take any questions relating to it. Feel free to ping me, message me here, message me on Slack, etc.

[konrad]

Thank you Jonathon, that’s very helpful (and it solved my issue). Just out of curiosity, are similar changes coming up for the Matrix class?

[jmisiewicz]

Glad to hear it!

Not anytime in the next six months. I have other priorities for the next release. Beyond that, maybe. I’d like to see it happen, but I’d need to talk with other developers.