qc-PyCI 0.6.3__tar.gz → 1.0.2__tar.gz

{qc_pyci-0.6.3 → qc_pyci-1.0.2}/.github/workflows/build_wheels.yml

@@ -140,7 +140,7 @@ jobs:
       - name: Build wheels
         uses: pypa/cibuildwheel@7940a4c0e76eb2030e473a5f864f291f63ee879b # v2.21.3
         env:
-          CIBW_BUILD: ${{ matrix.python[0] }}-${{ matrix.buildplat[1] }}*
+          CIBW_BUILD: ${{ matrix.python[0] }}-${{ matrix.buildplat[1] }}_${{ matrix.buildplat[2] }}
           CIBW_ARCHS: ${{ matrix.buildplat[2] }}
           CIBW_PRERELEASE_PYTHONS: True
           CIBW_FREE_THREADED_SUPPORT: True
@@ -157,9 +157,14 @@ jobs:
             mv ./wheelhouse/*.whl $(find ./wheelhouse -type f -name '*.whl' | sed 's/13_0/14_0/')
           fi
 
+      - name: Check wheelhouse contents
+        run: |
+          echo "Contents of wheelhouse:"
+          ls -l wheelhouse/
+
       - uses: actions/upload-artifact@b4b15b8c7c6ac21ea08fcf65892d2ee8f75cf882 # v4.4.3
         with:
-          path: wheelhouse
+          path: ./wheelhouse/*.whl
           name: ${{ matrix.python[0] }}-${{ matrix.buildplat[1] }}
             ${{ matrix.buildplat[2] }} ${{ matrix.buildplat[3] }}
             ${{ matrix.buildplat[4] }}
@@ -172,20 +177,48 @@ jobs:
       - build_wheels
     runs-on: ubuntu-latest
     environment:
-      name: PyPI-Release
+      name: pypi-release
       url: https://pypi.org/project/${{ env.PYPI_NAME }}
     permissions:
       id-token: write
 
     steps:
-      - name: Download wheels
+      - name: Download all the dists
         uses: actions/download-artifact@v4
         with:
-          path: dist
-          merge-multiple: true
+          path: dist/
+          merge-multiple: true  # Merge all artifacts into the dist/ directory
+
+      - name: Check dist contents
+        run: |
+          echo "Contents of dist:"
+          ls -l dist/
 
       - name: Publish distribution to PyPI
         uses: pypa/gh-action-pypi-publish@release/v1
-        env:
-          TWINE_USERNAME: "__token__"
-          TWINE_PASSWORD: ${{ secrets.PYPI_TOKEN }}
+        with:
+          verbose: true
+
+      # - name: Upload to PyPI
+      #   env:
+      #     TWINE_USERNAME: "__token__"
+      #     TWINE_PASSWORD: ${{ secrets.PYPI_TOKEN }}
+      #   run: |
+      #     if [ "$(ls -A wheelhouse)" ]; then
+      #       python -m pip install --upgrade twine
+      #       python -m twine upload --repository-url https://upload.pypi.org/legacy/ wheelhouse/*
+      #     else
+      #       echo "No wheel files to upload"
+      #     fi
+
+      # - name: Upload to TestPyPI
+      #   env:
+      #     TWINE_USERNAME: "__token__"
+      #     TWINE_PASSWORD: ${{ secrets.TEST_PYPI_TOKEN }}
+      #   run: |
+      #     if [ "$(ls -A wheelhouse)" ]; then
+      #       python -m pip install --upgrade twine
+      #       python -m twine upload --repository-url https://test.pypi.org/legacy/ wheelhouse/*
+      #     else
+      #       echo "No wheel files to upload"
+      #    fi

{qc_pyci-0.6.3 → qc_pyci-1.0.2}/CONTRIBUTORS

@@ -1,4 +1,5 @@
 Michael Richer <richerm@mcmaster.ca>
+Daniel Calero Osorio <calerood@mcmaster.ca>
 Gabriela Sanchez-Diaz <diazg1@mcmaster.ca>
 Ali Tehrani <alirezatehrani24@gmail.com>
 Farnaz Heidar-Zadeh <farnaz_chem@yahoo.com>

{qc_pyci-0.6.3 → qc_pyci-1.0.2}/Makefile

@@ -76,6 +76,10 @@ all: pyci/_pyci.so.$(PYCI_VERSION) pyci/_pyci.so.$(VERSION_MAJOR) pyci/_pyci.so
 test:
 	@set -e; $(PYTHON) -m pytest -sv ./pyci
 
+.PHONY: test-bigmem
+test-bigmem:
+	@set -e; $(PYTHON) -m pytest -sv ./pyci --bigmem
+
 .PHONY: clean
 clean:
 	rm -rf pyci/src/*.o pyci/_pyci.so*

{qc_pyci-0.6.3/qc_PyCI.egg-info → qc_pyci-1.0.2}/PKG-INFO

@@ -1,6 +1,6 @@
-Metadata-Version: 2.2
+Metadata-Version: 2.4
 Name: qc-PyCI
-Version: 0.6.3
+Version: 1.0.2
 Summary: PyCI: A flexible quantum chemistry CI library for Python 3.
 Author-email: QC-Devs Community <qcdevs@gmail.com>
 License:                     GNU GENERAL PUBLIC LICENSE
@@ -709,6 +709,7 @@ Provides-Extra: doc
 Requires-Dist: sphinx; extra == "doc"
 Requires-Dist: nbsphinx; extra == "doc"
 Requires-Dist: sphinx_rtd_theme; extra == "doc"
+Dynamic: license-file
 
 <!--
 This file is part of PyCI.
@@ -741,4 +742,24 @@ tutorials and the API reference.
 
 ## Citing PyCI
 
-See the CONTRIBUTORS file.
+See the [publication](https://pubs.aip.org/aip/jcp/article/161/13/132502/3315366/PyCI-A-Python-scriptable-library-for-arbitrary).
+
+> Michelle Richer, Gabriela Sánchez-Díaz, Marco Martínez-González, Valerii Chuiko, Taewon David Kim, Alireza Tehrani, Shuoyang Wang, Pratiksha B. Gaikwad, Carlos E. V. de Moura, Cassandra Masschelein, Ramón Alain Miranda-Quintana, Augusto Gerolin, Farnaz Heidar-Zadeh, Paul W. Ayers; "PyCI: A Python-scriptable library for arbitrary determinant CI." *J. Chem. Phys.* **161**: 132502 (2024).
+> https://doi.org/10.1063/5.0219010
+
+```
+@article{pyci2024,
+    author = {Richer, Michelle and Sánchez-Díaz, Gabriela and Martínez-González, Marco and Chuiko, Valerii and Kim, Taewon David and Tehrani, Alireza and Wang, Shuoyang and Gaikwad, Pratiksha B. and de Moura, Carlos E. V. and Masschelein, Cassandra and Miranda-Quintana, Ramón Alain and Gerolin, Augusto and Heidar-Zadeh, Farnaz and Ayers, Paul W.},
+    title = {PyCI: A Python-scriptable library for arbitrary determinant CI},
+    journal = {The Journal of Chemical Physics},
+    volume = {161},
+    number = {13},
+    pages = {132502},
+    year = {2024},
+    month = {10},
+    issn = {0021-9606},
+    doi = {10.1063/5.0219010},
+    url = {https://doi.org/10.1063/5.0219010},
+    eprint = {https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/5.0219010/20192959/132502_1_5.0219010.pdf},
+}
+```

qc_pyci-1.0.2/README.md

@@ -0,0 +1,52 @@
+<!--
+This file is part of PyCI.
+
+PyCI is free software: you can redistribute it and/or modify it under
+the terms of the GNU General Public License as published by the Free
+Software Foundation, either version 3 of the License, or (at your
+option) any later version.
+
+PyCI is distributed in the hope that it will be useful, but WITHOUT
+ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
+FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
+for more details.
+
+You should have received a copy of the GNU General Public License
+along with PyCI. If not, see <http://www.gnu.org/licenses/>.
+-->
+
+[![Python 3](http://img.shields.io/badge/python-3-blue.svg)](https://docs.python.org/3.8/)
+
+# PyCI
+
+PyCI is a flexible quantum chemistry Configuration Interaction library for Python 3.
+
+PyCI is distributed under the GNU General Public License version 3 (GPLv3).
+See http://www.gnu.org/licenses/ for more information.
+
+See http://pyci.qcdevs.org/ for up-to-date installation and usage instructions, as well as for
+tutorials and the API reference.
+
+## Citing PyCI
+
+See the [publication](https://pubs.aip.org/aip/jcp/article/161/13/132502/3315366/PyCI-A-Python-scriptable-library-for-arbitrary).
+
+> Michelle Richer, Gabriela Sánchez-Díaz, Marco Martínez-González, Valerii Chuiko, Taewon David Kim, Alireza Tehrani, Shuoyang Wang, Pratiksha B. Gaikwad, Carlos E. V. de Moura, Cassandra Masschelein, Ramón Alain Miranda-Quintana, Augusto Gerolin, Farnaz Heidar-Zadeh, Paul W. Ayers; "PyCI: A Python-scriptable library for arbitrary determinant CI." *J. Chem. Phys.* **161**: 132502 (2024).
+> https://doi.org/10.1063/5.0219010
+
+```
+@article{pyci2024,
+    author = {Richer, Michelle and Sánchez-Díaz, Gabriela and Martínez-González, Marco and Chuiko, Valerii and Kim, Taewon David and Tehrani, Alireza and Wang, Shuoyang and Gaikwad, Pratiksha B. and de Moura, Carlos E. V. and Masschelein, Cassandra and Miranda-Quintana, Ramón Alain and Gerolin, Augusto and Heidar-Zadeh, Farnaz and Ayers, Paul W.},
+    title = {PyCI: A Python-scriptable library for arbitrary determinant CI},
+    journal = {The Journal of Chemical Physics},
+    volume = {161},
+    number = {13},
+    pages = {132502},
+    year = {2024},
+    month = {10},
+    issn = {0021-9606},
+    doi = {10.1063/5.0219010},
+    url = {https://doi.org/10.1063/5.0219010},
+    eprint = {https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/5.0219010/20192959/132502_1_5.0219010.pdf},
+}
+```

{qc_pyci-0.6.3 → qc_pyci-1.0.2}/pyci/__init__.py

@@ -57,6 +57,8 @@ __all__ = [
     "make_senzero_integrals",
     "reduce_senzero_integrals",
     "spinize_rdms",
+    "spinize_rdms_1234",
+    "spin_free_rdms",
     "odometer_one_spin",
     "odometer_two_spin",
     "add_excitations",

{qc_pyci-0.6.3 → qc_pyci-1.0.2}/pyci/include/pyci.h

@@ -221,7 +221,7 @@ void clearbit_det(const long, ulong *);
 
 void compute_rdms(const DOCIWfn &, const double *, double *, double *);
 
-void compute_rdms_1234(const DOCIWfn &, const double *, double *, double *, double *, double *);
+void compute_rdms_1234(const DOCIWfn &, const double *, double *, double *, double *, double *, double *, double *, double *);
 
 void compute_rdms(const FullCIWfn &, const double *, double *, double *);
 

{qc_pyci-0.6.3 → qc_pyci-1.0.2}/pyci/src/common.cpp

@@ -30,7 +30,7 @@ long get_num_threads(void) {
 }
 
 long end_chunk_idx(const long thread_idx, const long num_threads, const long sideLength) {
-    return ceil(sqrt(thread_idx / num_threads) * sideLength);
+    return ceil(static_cast<double>(thread_idx) / static_cast<double>(num_threads) * sideLength);
 }
 
 void set_num_threads(const long n) {
@@ -152,6 +152,14 @@ void unrank_colex(long nbasis, const long nocc, long rank, long *occs) {
     }
 }
 
+inline ulong mask_above(long n) {
+    return (n >= Size<ulong>() - 1) ? 0UL : ~( (1UL << (n + 1)) - 1 );
+}
+
+inline ulong mask_below(long m) {
+    return (m >= Size<ulong>()) ? Max<ulong>() : (1UL << m) - 1;
+}
+
 long phase_single_det(const long nword, const long i, const long a, const ulong *det) {
     (void)nword; // nword is deliberately unused.
     long j, k, l, m, n, high, low, nperm = 0;
@@ -168,21 +176,18 @@ long phase_single_det(const long nword, const long i, const long a, const ulong
     j = low / Size<ulong>();
     n = low % Size<ulong>();
     mask = det[j];
-    mask &= Max<ulong>();
     if (j == k) {
-        mask &= (1UL << m) - 1;
-        mask &= ~(1UL << (n + 1)) + 1;
+        mask &= mask_below(m);
+        mask &= mask_above(n);
         nperm += Pop(mask);
     } else {
-        mask &= ~(1UL << (n + 1)) + 1;
+        mask &= mask_above(n);
         nperm += Pop(mask);
         mask = det[k];
-        mask &= (1UL << m) - 1;
+        mask &= mask_below(m);
         nperm += Pop(mask);
         for (l = j + 1; l < k; ++l) {
-            mask = det[l];
-            mask &= Max<ulong>();
-            nperm += Pop(mask);
+            nperm += Pop(det[l]);
         }
     }
     return (nperm % 2) ? -1 : 1;
@@ -206,20 +211,18 @@ long phase_double_det(const long nword, const long i1, const long i2, const long
     j = low / Size<ulong>();
     n = low % Size<ulong>();
     mask = det[j];
-    mask &= Max<ulong>();
     if (j == k) {
-        mask &= (1UL << m) - 1;
-        mask &= ~(1UL << (n + 1)) + 1;
+        mask &= mask_below(m);
+        mask &= mask_above(n);
         nperm += Pop(mask);
     } else {
-        mask &= ~(1UL << (n + 1)) + 1;
+        mask &= mask_above(n);
         nperm += Pop(mask);
         mask = det[k];
-        mask &= (1UL << m) - 1;
+        mask &= mask_below(m);
         nperm += Pop(mask);
         for (l = j + 1; l < k; ++l) {
             mask = det[l];
-            mask &= Max<ulong>();
             nperm += Pop(mask);
         }
     }
@@ -236,20 +239,18 @@ long phase_double_det(const long nword, const long i1, const long i2, const long
     j = low / Size<ulong>();
     n = low % Size<ulong>();
     mask = det[j];
-    mask &= Max<ulong>();
     if (j == k) {
-        mask &= (1UL << m) - 1;
-        mask &= ~(1UL << (n + 1)) + 1;
+        mask &= mask_below(m);
+        mask &= mask_above(n);
         nperm += Pop(mask);
     } else {
-        mask &= ~(1UL << (n + 1)) + 1;
+        mask &= mask_above(n);
         nperm += Pop(mask);
         mask = det[k];
-        mask &= (1UL << m) - 1;
+        mask &= mask_below(m);
         nperm += Pop(mask);
         for (l = j + 1; l < k; ++l) {
             mask = det[l];
-            mask &= Max<ulong>();
             nperm += Pop(mask);
         }
     }

{qc_pyci-0.6.3 → qc_pyci-1.0.2}/pyci/src/enpt2.cpp

@@ -82,6 +82,7 @@ void compute_enpt2_thread_terms(const SQuantOp &ham, const FullCIWfn &wfn, PairH
     long n2 = n1 * n1;
     long n3 = n1 * n2;
     double val;
+    double eps_i = eps / std::abs(coeffs[idet]);
     const ulong *rdet_up = wfn.det_ptr(idet);
     const ulong *rdet_dn = rdet_up + wfn.nword;
     ulong *det_dn = det_up + wfn.nword;
@@ -104,6 +105,7 @@ void compute_enpt2_thread_terms(const SQuantOp &ham, const FullCIWfn &wfn, PairH
             jj = virs_up[j];
             // 1-0 excitation elements
             excite_det(ii, jj, det_up);
+            fill_occs(wfn.nword, det_up, t_up);
             sign_up = phase_single_det(wfn.nword, ii, jj, rdet_up);
             val = ham.one_mo[n1 * ii + jj];
             for (k = 0; k < wfn.nocc_up; ++k) {
@@ -115,13 +117,11 @@ void compute_enpt2_thread_terms(const SQuantOp &ham, const FullCIWfn &wfn, PairH
                 kk = occs_dn[k];
                 val += ham.two_mo[ioffset + n2 * kk + n1 * jj + kk];
             }
-            val *= coeffs[idet];
             // add determinant if |H*c| > eps and not already in wfn
-            if (std::abs(val) > eps) {
+            if (std::abs(val) > eps_i) {
                 rank = wfn.rank_det(det_up);
                 if (wfn.index_det_from_rank(rank) == -1) {
-                    val *= sign_up;
-                    fill_occs(wfn.nword, det_up, t_up);
+                    val *= sign_up * coeffs[idet];
                     compute_enpt2_thread_gather(wfn, ham.one_mo, ham.two_mo, terms[rank], val, n2,
                                                 n3, t_up);
                 }
@@ -134,19 +134,19 @@ void compute_enpt2_thread_terms(const SQuantOp &ham, const FullCIWfn &wfn, PairH
                 for (l = 0; l < wfn.nvir_dn; ++l) {
                     ll = virs_dn[l];
                     // 1-1 excitation elements
-                    excite_det(kk, ll, det_dn);
-                    val = ham.two_mo[koffset + n1 * jj + ll] * coeffs[idet];
-                    // add determinant if |H*c| > eps and not already in wfn
-                    if (std::abs(val) > eps) {
+                    val = ham.two_mo[koffset + n1 * jj + ll];
+                    if (std::abs(val) > eps_i) {
+                        excite_det(kk, ll, det_dn);
+                        // add determinant if |H*c| > eps and not already in wfn
                         rank = wfn.rank_det(det_up);
                         if (wfn.index_det_from_rank(rank) == -1) {
-                            val *= sign_up * phase_single_det(wfn.nword, kk, ll, rdet_dn);
+                            val *= sign_up * phase_single_det(wfn.nword, kk, ll, rdet_dn) * coeffs[idet];
                             fill_occs(wfn.nword, det_dn, t_dn);
                             compute_enpt2_thread_gather(wfn, ham.one_mo, ham.two_mo, terms[rank],
                                                         val, n2, n3, t_up);
                         }
+                        excite_det(ll, kk, det_dn);
                     }
-                    excite_det(ll, kk, det_dn);
                 }
             }
             std::memcpy(t_dn, occs_dn, sizeof(long) * wfn.nocc_dn);
@@ -158,21 +158,19 @@ void compute_enpt2_thread_terms(const SQuantOp &ham, const FullCIWfn &wfn, PairH
                 for (l = j + 1; l < wfn.nvir_up; ++l) {
                     ll = virs_up[l];
                     // 2-0 excitation elements
-                    excite_det(kk, ll, det_up);
-                    val =
-                        (ham.two_mo[koffset + n1 * jj + ll] - ham.two_mo[koffset + n1 * ll + jj]) *
-                        coeffs[idet];
-                    // add determinant if |H*c| > eps and not already in wfn
-                    if (std::abs(val) > eps) {
+                    val = ham.two_mo[koffset + n1 * jj + ll] - ham.two_mo[koffset + n1 * ll + jj];
+                    if (std::abs(val) > eps_i) {
+                        excite_det(kk, ll, det_up);
+                        // add determinant if |H*c| > eps and not already in wfn
                         rank = wfn.rank_det(det_up);
                         if (wfn.index_det_from_rank(rank) == -1) {
-                            val *= phase_double_det(wfn.nword, ii, kk, jj, ll, rdet_up);
+                            val *= phase_double_det(wfn.nword, ii, kk, jj, ll, rdet_up) * coeffs[idet];
                             fill_occs(wfn.nword, det_up, t_up);
                             compute_enpt2_thread_gather(wfn, ham.one_mo, ham.two_mo, terms[rank],
                                                         val, n2, n3, t_up);
                         }
+                        excite_det(ll, kk, det_up);
                     }
-                    excite_det(ll, kk, det_up);
                 }
             }
             excite_det(jj, ii, det_up);
@@ -198,12 +196,11 @@ void compute_enpt2_thread_terms(const SQuantOp &ham, const FullCIWfn &wfn, PairH
                 koffset = ioffset + n2 * kk;
                 val += ham.two_mo[koffset + n1 * jj + kk] - ham.two_mo[koffset + n1 * kk + jj];
             }
-            val *= coeffs[idet];
             // add determinant if |H*c| > eps and not already in wfn
-            if (std::abs(val) > eps) {
+            if (std::abs(val) > eps_i) {
                 rank = wfn.rank_det(det_up);
                 if (wfn.index_det_from_rank(rank) == -1) {
-                    val *= phase_single_det(wfn.nword, ii, jj, rdet_dn);
+                    val *= phase_single_det(wfn.nword, ii, jj, rdet_dn) * coeffs[idet];
                     fill_occs(wfn.nword, det_dn, t_dn);
                     compute_enpt2_thread_gather(wfn, ham.one_mo, ham.two_mo, terms[rank], val, n2,
                                                 n3, t_up);
@@ -217,21 +214,19 @@ void compute_enpt2_thread_terms(const SQuantOp &ham, const FullCIWfn &wfn, PairH
                 for (l = j + 1; l < wfn.nvir_dn; ++l) {
                     ll = virs_dn[l];
                     // 0-2 excitation elements
-                    excite_det(kk, ll, det_dn);
-                    val =
-                        (ham.two_mo[koffset + n1 * jj + ll] - ham.two_mo[koffset + n1 * ll + jj]) *
-                        coeffs[idet];
-                    // add determinant if |H*c| > eps and not already in wfn
-                    if (std::abs(val) > eps) {
+                    val = ham.two_mo[koffset + n1 * jj + ll] - ham.two_mo[koffset + n1 * ll + jj];
+                    if (std::abs(val) > eps_i) {
+                        excite_det(kk, ll, det_dn);
+                        // add determinant if |H*c| > eps and not already in wfn
                         rank = wfn.rank_det(det_up);
                         if (wfn.index_det_from_rank(rank) == -1) {
-                            val *= phase_double_det(wfn.nword, ii, kk, jj, ll, rdet_dn);
+                            val *= phase_double_det(wfn.nword, ii, kk, jj, ll, rdet_dn) * coeffs[idet];
                             fill_occs(wfn.nword, det_dn, t_dn);
                             compute_enpt2_thread_gather(wfn, ham.one_mo, ham.two_mo, terms[rank],
                                                         val, n2, n3, t_up);
                         }
+                        excite_det(ll, kk, det_dn);
                     }
-                    excite_det(ll, kk, det_dn);
                 }
             }
             excite_det(jj, ii, det_dn);
@@ -270,6 +265,7 @@ void compute_enpt2_thread_terms(const SQuantOp &ham, const GenCIWfn &wfn, PairHa
     long n2 = n1 * n1;
     long n3 = n1 * n2;
     double val;
+    double eps_i = eps / std::abs(coeffs[idet]);
     const ulong *rdet = wfn.det_ptr(idet);
     std::memcpy(det, rdet, sizeof(ulong) * wfn.nword);
     fill_occs(wfn.nword, rdet, occs);
@@ -290,12 +286,11 @@ void compute_enpt2_thread_terms(const SQuantOp &ham, const GenCIWfn &wfn, PairHa
                 koffset = ioffset + n2 * kk;
                 val += ham.two_mo[koffset + n1 * jj + kk] - ham.two_mo[koffset + n1 * kk + jj];
             }
-            val *= coeffs[idet];
             // add determinant if |H*c| > eps and not already in wfn
-            if (std::abs(val) > eps) {
+            if (std::abs(val) > eps_i) {
                 rank = wfn.rank_det(det);
                 if (wfn.index_det_from_rank(rank) == -1) {
-                    val *= phase_single_det(wfn.nword, ii, jj, rdet);
+                    val *= phase_single_det(wfn.nword, ii, jj, rdet) * coeffs[idet];
                     fill_occs(wfn.nword, det, tmps);
                     compute_enpt2_thread_gather(wfn, ham.one_mo, ham.two_mo, terms[rank], val, n2,
                                                 n3, tmps);
@@ -309,21 +304,19 @@ void compute_enpt2_thread_terms(const SQuantOp &ham, const GenCIWfn &wfn, PairHa
                 for (l = j + 1; l < wfn.nvir; ++l) {
                     ll = virs[l];
                     // double excitation elements
-                    excite_det(kk, ll, det);
-                    val =
-                        (ham.two_mo[koffset + n1 * jj + ll] - ham.two_mo[koffset + n1 * ll + jj]) *
-                        coeffs[idet];
+                    val = ham.two_mo[koffset + n1 * jj + ll] - ham.two_mo[koffset + n1 * ll + jj];
                     // add determinant if |H*c| > eps and not already in wfn
-                    if (std::abs(val) > eps) {
+                    if (std::abs(val) > eps_i) {
+                        excite_det(kk, ll, det);
                         rank = wfn.rank_det(det);
                         if (wfn.index_det_from_rank(rank) == -1) {
-                            val *= phase_double_det(wfn.nword, ii, kk, jj, ll, rdet);
+                            val *= phase_double_det(wfn.nword, ii, kk, jj, ll, rdet) * coeffs[idet];
                             fill_occs(wfn.nword, det, tmps);
                             compute_enpt2_thread_gather(wfn, ham.one_mo, ham.two_mo, terms[rank],
                                                         val, n2, n3, tmps);
                         }
+                        excite_det(ll, kk, det);
                     }
-                    excite_det(ll, kk, det);
                 }
             }
             excite_det(jj, ii, det);
@@ -367,12 +360,8 @@ double compute_enpt2(const SQuantOp &ham, const WfnType &wfn, const double *coef
         v_threads.emplace_back(&compute_enpt2_thread<WfnType>, std::ref(ham), std::ref(wfn),
                                std::ref(v_terms[i]), coeffs, eps, start, end);
     }
-    long n = 0;
-    for (auto &thread : v_threads) {
-        thread.join();
-        compute_enpt2_thread_condense(terms, v_terms[n], n);
-        ++n;
-    }
+    for (auto &thread : v_threads) thread.join();
+    for (long n=0; n<nthread; n++) compute_enpt2_thread_condense(terms, v_terms[n], n);
     // compute enpt2 correction
     double e = energy - ham.ecore, correction = 0.0;
     for (const auto &keyval : terms)