openorbitaloptimizer #3136
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openorbitaloptimizer #3136
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9 tasks
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Can you rebase the branch @loriab |
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9 tasks
susilehtola
reviewed
Aug 17, 2025
doc/sphinxman/source/ooo.rst
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| * The conda package is (for the C++ interface) a header-only library. | ||
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| * If using the |PSIfour| binary, OpenOrbitalOptimizer has already been compiled in. |
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On Unix at least. There are some Windows build complications that I haven't faced yet.
susilehtola
reviewed
Aug 17, 2025
| BUILD_COMMAND "" | ||
| BUILD_IN_SOURCE 1 | ||
| # master: INSTALL_COMMAND ${Python_EXECUTABLE} -m pip install git+https://github.com/MolSSI/QCManyBody.git#egg=proj | ||
| # master: INSTALL_COMMAND ${Python_EXECUTABLE} -m pip install git+https://github.com/MolSSI/ QCManyBody.git#egg=proj |
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| # master: INSTALL_COMMAND ${Python_EXECUTABLE} -m pip install git+https://github.com/MolSSI/ QCManyBody.git#egg=proj | |
| # master: INSTALL_COMMAND ${Python_EXECUTABLE} -m pip install git+https://github.com/MolSSI/QCManyBody.git#egg=proj |
susilehtola
reviewed
Aug 17, 2025
psi4/src/psi4/libscf_solver/rhf.cc
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| #ifdef USING_LAPACK_MKL | ||
| #include <mkl.h> | ||
| #define ARMA_USE_MKL | ||
| #define ARMA_USE_MKL_TYPES | ||
| #endif | ||
| #define ARMA_DONT_USE_FORTRAN_HIDDEN_ARGS | ||
| #define ARMA_DONT_USE_WRAPPER |
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this is already done by the psi4/libmints/matrix.h include, no? no need to duplicate the logic here
susilehtola
reviewed
Aug 17, 2025
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| if (iteration_ == options_.get_int("MAXITER")) | ||
| printf("%d = |%e| < %e && %e < %e\n", converged, e_delta, e_conv, d_rms, d_conv); |
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Strictly, no, it's a violation of expected printing location. But practically there's a lot of can't reach convcrit, variation upon repeat, and not all CI modes show the output file, so it's very helpful to have the final line, and it only triggers when the SCF fails.
susilehtola
reviewed
Aug 17, 2025
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| if(nalphapi_[h]>0) | ||
| occupations[h].subvec(0,nalphapi_[h]-1).ones(); | ||
| occupations[h] *= 2; |
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this could be generalized to the case of input fractional occupations
susilehtola
reviewed
Aug 17, 2025
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| // We hope that the occupations are integer... | ||
| arma::uvec nonzero(arma::find(occupations[h]>0.0)); | ||
| double diff(arma::norm(occupations[h](nonzero)-2*arma::ones<arma::vec>(nonzero.n_elem),2)); | ||
| if(diff!=0.0) { | ||
| fprintf(stderr,"Non-integer occupations in symmetry block %i\n",h); | ||
| occupations[h].print("occs"); // stdout | ||
| } | ||
| nalphapi_[h] = (int) nonzero.n_elem; |
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the fractional occupation logic should be also fixed here
susilehtola
reviewed
Aug 17, 2025
psi4/src/psi4/libscf_solver/sad.cc
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| #ifdef USING_OpenOrbitalOptimizer | ||
| #ifdef USING_LAPACK_MKL | ||
| #include <mkl.h> | ||
| #define ARMA_USE_MKL | ||
| #define ARMA_USE_MKL_TYPES | ||
| #endif | ||
| #define ARMA_DONT_USE_FORTRAN_HIDDEN_ARGS | ||
| #define ARMA_DONT_USE_WRAPPER |
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include the matrix header instead instead of duplicating the definitions here
susilehtola
reviewed
Aug 17, 2025
psi4/src/psi4/libscf_solver/sad.cc
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| auto ints_tolerance_changed = Process::environment.options.use_local(ints_tolerance_key).has_changed(); | ||
| Process::environment.options.set_double("SCF", ints_tolerance_key, 0.0); | ||
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| // set_jk(jk); |
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should this be dropped altogether?
susilehtola
reviewed
Aug 17, 2025
psi4/src/psi4/libscf_solver/sad.cc
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| // Setup JK | ||
| std::unique_ptr<JK> jk; | ||
| // std::unique_ptr<JK> jk; |
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should this be dropped altogether?
susilehtola
reviewed
Aug 17, 2025
psi4/src/psi4/libscf_solver/sad.cc
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| psi_C->set(ii, jj, Cp2(ii, jj)); | ||
| } | ||
| } | ||
| // TODO: Build Fock matrix |
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| // TODO: Build Fock matrix | |
| // Build Fock matrix |
susilehtola
reviewed
Aug 17, 2025
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| // TODO save the energies (elements of E_occ) and orbitals (C_occ) and density (P_AO) onto the Chuckel object. but need to resize Chuckel & Ehuckel & density one (sq; atomic_D elsewhere; D (3rd to last) in this fn) | ||
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| for(int i=0; i<nbf; i++) | ||
| for(int j=0; j<nbf; j++) | ||
| D->set(i, j, P_AO(i,j)); // /2 | ||
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| #if 0 | ||
| // Copy Huckel coefficients and energies | ||
| double** Coccp = Chuckel->pointer(); | ||
| double** Cp = Ca->pointer(); | ||
| for (int i = 0; i < nbf; i++) { | ||
| C_DCOPY(occ_a->dim(), Cp[i], 1, Coccp[i], 1); | ||
| } | ||
| double* Eoccp = Ehuckel->pointer(); | ||
| double* Ep = Ea->pointer(); | ||
| for (int i = 0; i < occ_a->dim(); i++) { | ||
| Eoccp[i] = Ep[i]; | ||
| } | ||
| #endif |
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one should check that the huckel guess works with OOO
susilehtola
reviewed
Aug 17, 2025
psi4/src/psi4/libscf_solver/sad.h
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| #ifdef USING_OpenOrbitalOptimizer | ||
| #ifdef USING_LAPACK_MKL | ||
| #include <mkl.h> | ||
| #define ARMA_USE_MKL | ||
| #define ARMA_USE_MKL_TYPES | ||
| #endif | ||
| #define ARMA_DONT_USE_FORTRAN_HIDDEN_ARGS | ||
| #define ARMA_DONT_USE_WRAPPER | ||
| #include <armadillo> |
susilehtola
reviewed
Aug 17, 2025
psi4/src/psi4/libscf_solver/sad.h
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| void form_D(); | ||
| void form_C(); | ||
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| //void set_jk(std::unique_ptr<JK> & jkin) { jk = jkin; } |
susilehtola
reviewed
Aug 17, 2025
psi4/src/psi4/libscf_solver/uhf.cc
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| #ifdef USING_OpenOrbitalOptimizer | ||
| #ifdef USING_LAPACK_MKL | ||
| #include <mkl.h> | ||
| #define ARMA_USE_MKL | ||
| #define ARMA_USE_MKL_TYPES | ||
| #endif | ||
| #define ARMA_DONT_USE_FORTRAN_HIDDEN_ARGS | ||
| #define ARMA_DONT_USE_WRAPPER |
susilehtola
approved these changes
Aug 17, 2025
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Description
Implements OpenOrbitalOptimizer support in Psi4.
User API & Changelog headlines
Dev notes & details
TODO (some need pyooo)
Col::subvec(): indices out of bounds or incorrectly used(mints10, pywrap-all, weird_bases)Checklist
Status