Compile error with -DMPQC_R12 (but no -DMPQC_NEW_FEATURES)

[mbanck]

If I don't turn on MPQC_NEW_FEATURES, but provide Libint2 (so -DMPQC_R12 is set), I get a compile error in pt2r12.cc:

$ cd "/home/mbanck/debian/debichem/packages/mpqc3-0.0~git20150911/obj-x86_64-linux-gnu/src/lib/chemistry/qc/mbptr12" && /usr/bin/c++   -DHAVE_CONFIG_H -DMPQC_R12 -g -O2 -std=c++11  -I"/home/mbanck/debian/debichem/packages/mpqc3-0.0~git20150911/obj-x86_64-linux-gnu/src/lib" -I"/home/mbanck/debian/debichem/packages/mpqc3-0.0~git20150911/src/lib" -I"/home/mbanck/debian/debichem/packages/mpqc3-0.0~git20150911/include" -I/usr/include/eigen3 -I/usr/include/libint2    -o CMakeFiles/mbptr12.dir/pt2r12.cc.o -c "/home/mbanck/debian/debichem/packages/mpqc3-0.0~git20150911/src/lib/chemistry/qc/mbptr12/pt2r12.cc"
/home/mbanck/debian/debichem/packages/mpqc3-0.0~git20150911/src/lib/chemistry/qc/mbptr12/pt2r12.cc: In constructor ‘sc::PT2R12::PT2R12(const sc::Ref<sc::KeyVal>&)’:
/home/mbanck/debian/debichem/packages/mpqc3-0.0~git20150911/src/lib/chemistry/qc/mbptr12/pt2r12.cc:167:24: error: expected primary-expression before ‘&’ token
 PT2R12::PT2R12(StateIn &s) : Wavefunction(s) {
                        ^
/home/mbanck/debian/debichem/packages/mpqc3-0.0~git20150911/src/lib/chemistry/qc/mbptr12/pt2r12.cc:167:25: error: ‘s’ was not declared in this scope
 PT2R12::PT2R12(StateIn &s) : Wavefunction(s) {
                         ^
/home/mbanck/debian/debichem/packages/mpqc3-0.0~git20150911/src/lib/chemistry/qc/mbptr12/pt2r12.cc:167:26: error: cannot call constructor ‘sc::PT2R12::PT2R12’ directly [-fpermissive]
 PT2R12::PT2R12(StateIn &s) : Wavefunction(s) {
                          ^
/home/mbanck/debian/debichem/packages/mpqc3-0.0~git20150911/src/lib/chemistry/qc/mbptr12/pt2r12.cc:167:26: note: for a function-style cast, remove the redundant ‘::PT2R12’
/home/mbanck/debian/debichem/packages/mpqc3-0.0~git20150911/src/lib/chemistry/qc/mbptr12/pt2r12.cc:181:17: error: no matching function for call to ‘sc::PT2R12::~PT2R12()’
 PT2R12::~PT2R12() {
                 ^
/home/mbanck/debian/debichem/packages/mpqc3-0.0~git20150911/src/lib/chemistry/qc/mbptr12/pt2r12.cc:181:17: note: candidate is:
In file included from /home/mbanck/debian/debichem/packages/mpqc3-0.0~git20150911/src/lib/chemistry/qc/mbptr12/pt2r12.cc:31:0:
/home/mbanck/debian/debichem/packages/mpqc3-0.0~git20150911/src/lib/chemistry/qc/mbptr12/pt2r12.h:253:7: note: virtual sc::PT2R12::~PT2R12()
       ~PT2R12();
       ^
/home/mbanck/debian/debichem/packages/mpqc3-0.0~git20150911/src/lib/chemistry/qc/mbptr12/pt2r12.h:253:7: note:   candidate expects 2 arguments, 0 provided
/home/mbanck/debian/debichem/packages/mpqc3-0.0~git20150911/src/lib/chemistry/qc/mbptr12/pt2r12.cc:187:29: error: qualified-id in declaration before ‘(’ token
 void PT2R12::save_data_state(StateOut &s) {
                             ^
/home/mbanck/debian/debichem/packages/mpqc3-0.0~git20150911/src/lib/chemistry/qc/mbptr12/pt2r12.cc:199:17: error: qualified-id in declaration before ‘(’ token
 PT2R12::obsolete() {
                 ^
/home/mbanck/debian/debichem/packages/mpqc3-0.0~git20150911/src/lib/chemistry/qc/mbptr12/pt2r12.cc:1948:1: error: expected ‘}’ at end of input
 }
 ^

Is this a supported configuration, and if so, is this a known issue or am I doing something wrong? MPQC3 builds fine for me if I omit Libint2.

[pchong90]

Sorry about the inconvenience. There is a bug in pt2r12.cc.(08e982bae3f379b9a8a175d77b598e8070702abe)

I tested with the following options

-DLIBINT=/path_to_libint
-DBOOST=/path_to_boost
-DMPQC_CI=false
-DCMAKE_CXX_FLAGS=-std=c++11
-DMPI_C_COMPILER=clang
-DMPQC_R12=true

Can you pull the newest change and try it again? Let me know if you have other problems.

[mbanck]

Thanks it compiles fine now. I'm seeing various assertion errors at runtime when trying to run some of the f12 testsuite inputs or samples. E.g. src/bin/mpqc/sample/mp2r12.in fails with "keyword corr_param must be given when corrfactor=stg" and if I add "corr_param = 1.5", I get the following at the (I guess) end:

    E(MP2 OBS+CABS singles = (2)_S) =        -0.011248337730678
  Exited (2)_S energy evaluator
terminate called after throwing an instance of 'sc::Exception'
  what():  assertion failed, at /home/mbanck/debian/debichem/packages/mpqc3-0.0~git20150912/src/lib/chemistry/qc/basis/intdescr.h:109

That's a different issue though, so closing this one for now.

[mbanck]

Hrm, I figured out that this is due to 'stdapprox = "A'"' in that file; though I have to say the error message is not useful. If I change it to "stdapprox = C", the input runs fine.