From cc40ba496431327b285891feacbad022bf92d686 Mon Sep 17 00:00:00 2001
From: PanagiotisAthanasiadis <tetarti14@rocketmail.com>
Date: Fri, 7 Nov 2025 17:26:07 +0200
Subject: [PATCH 01/20] testing commit

---
 test commit | 1 +
 1 file changed, 1 insertion(+)
 create mode 100644 test commit

diff --git a/test commit b/test commit
new file mode 100644
index 000000000..d60e9a190
--- /dev/null
+++ b/test commit	
@@ -0,0 +1 @@
+test commit 
\ No newline at end of file

From fd813f1badf841cc8133baa7c121dbc81f303a5e Mon Sep 17 00:00:00 2001
From: kostas <kostasvard98@gmail.com>
Date: Fri, 7 Nov 2025 17:30:00 +0200
Subject: [PATCH 02/20] Test commit

---
 temp.cpp | 0
 1 file changed, 0 insertions(+), 0 deletions(-)
 create mode 100644 temp.cpp

diff --git a/temp.cpp b/temp.cpp
new file mode 100644
index 000000000..e69de29bb

From f74b4c35aabd90bdeb5938dc653240156acd5b14 Mon Sep 17 00:00:00 2001
From: PanagiotisAthanasiadis <tetarti14@rocketmail.com>
Date: Fri, 7 Nov 2025 17:37:27 +0200
Subject: [PATCH 03/20] test

---
 test commit | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/test commit b/test commit
index d60e9a190..f7b2b70a8 100644
--- a/test commit	
+++ b/test commit	
@@ -1 +1 @@
-test commit 
\ No newline at end of file
+test commit  23r
\ No newline at end of file

From 1710beeee514b44be0eb6041eeabbe8c8b05dded Mon Sep 17 00:00:00 2001
From: PanagiotisAthanasiadis <tetarti14@rocketmail.com>
Date: Fri, 7 Nov 2025 17:48:05 +0200
Subject: [PATCH 04/20] test on branch

---
 test commit | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/test commit b/test commit
index f7b2b70a8..9059ffcb5 100644
--- a/test commit	
+++ b/test commit	
@@ -1 +1 @@
-test commit  23r
\ No newline at end of file
+test commit  on branch 
\ No newline at end of file

From 05d1afbc3eec936836ef924f9591f36c065a80ff Mon Sep 17 00:00:00 2001
From: PanagiotisAthanasiadis <tetarti14@rocketmail.com>
Date: Sat, 22 Nov 2025 12:41:23 +0200
Subject: [PATCH 05/20] added ccache and lld checks

---
 CMakeLists.txt | 19 +++++++++++++++++++
 1 file changed, 19 insertions(+)

diff --git a/CMakeLists.txt b/CMakeLists.txt
index a74a671e8..b828ea97e 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -22,6 +22,25 @@ if(SKBUILD)
   set(WITH_PYTHON_BINDINGS ON)
 endif()
 
+#Use ccache to speed up rebuilds
+find_program(CCACHE_PROGRAM ccache)
+if(CCACHE_PROGRAM)
+    message(STATUS "Found ccache in ${CCACHE_PROGRAM}")
+    set(CMAKE_C_COMPILER_LAUNCHER "${CCACHE_PROGRAM}")
+    set(CMAKE_CXX_COMPILER_LAUNCHER "${CCACHE_PROGRAM}")
+else()
+    message(WARNING "ccache not found, compiling without it")  
+endif()
+
+#Use lld as faster alternative to ld
+find_program(LLD_PROGRAM lld)
+if(LLD_PROGRAM)
+    message(STATUS "Using lld linker at ${LLD_PROGRAM}")
+    set(CMAKE_LINKER "${LLD_PROGRAM}")
+else()
+    message(WARNING "lld linker not found, using default linker")
+endif()
+
 
 if(CMAKE_PROJECT_NAME STREQUAL PROJECT_NAME)
     include(CTest)

From 357a0a47b8bebf43498a2f22ce065a84b25136c0 Mon Sep 17 00:00:00 2001
From: PanagiotisAthanasiadis <tetarti14@rocketmail.com>
Date: Sat, 22 Nov 2025 13:29:18 +0200
Subject: [PATCH 06/20] moved PES::solve_linear_system to .cpp to compile once

---
 include/occ/elastic_fit/pes.h | 23 +++--------------------
 src/elastic_fit/pes.cpp       | 20 ++++++++++++++++++++
 2 files changed, 23 insertions(+), 20 deletions(-)

diff --git a/include/occ/elastic_fit/pes.h b/include/occ/elastic_fit/pes.h
index e54a1210a..0e981f89f 100644
--- a/include/occ/elastic_fit/pes.h
+++ b/include/occ/elastic_fit/pes.h
@@ -100,26 +100,9 @@ class PES {
     }
   }
 
-  static inline occ::Mat solve_linear_system(const occ::Mat &A,
-                                             const occ::Mat &B,
-                                             LinearSolverType solver_type,
-                                             double svd_threshold = 1e-12) {
-    switch (solver_type) {
-    case LinearSolverType::LU:
-      return A.lu().solve(B);
-    case LinearSolverType::SVD: {
-      Eigen::JacobiSVD<occ::Mat> svd(A,
-                                     Eigen::ComputeThinU | Eigen::ComputeThinV);
-      return svd.solve(B);
-    }
-    case LinearSolverType::QR:
-      return A.householderQr().solve(B);
-    case LinearSolverType::LDLT:
-      return A.ldlt().solve(B);
-    default:
-      throw std::runtime_error("Unknown linear solver type");
-    }
-  }
+  static occ::Mat solve_linear_system(const occ::Mat &A, const occ::Mat &B,
+                                      LinearSolverType solver_type,
+                                      double svd_threshold = 1e-12);
 };
 
 } // namespace occ::elastic_fit
diff --git a/src/elastic_fit/pes.cpp b/src/elastic_fit/pes.cpp
index 3eead44b8..3bb72b9cc 100644
--- a/src/elastic_fit/pes.cpp
+++ b/src/elastic_fit/pes.cpp
@@ -74,6 +74,26 @@ inline void print_vector(const occ::Vec &vec, int per_line) {
   }
 }
 
+occ::Mat PES::solve_linear_system(const occ::Mat &A, const occ::Mat &B,
+                                  LinearSolverType solver_type,
+                                  double svd_threshold) {
+  switch (solver_type) {
+  case LinearSolverType::LU:
+    return A.lu().solve(B);
+  case LinearSolverType::SVD: {
+    Eigen::JacobiSVD<occ::Mat> svd(A, Eigen::ComputeThinU | Eigen::ComputeThinV);
+    svd.setThreshold(svd_threshold);
+    return svd.solve(B);
+  }
+  case LinearSolverType::QR:
+    return A.householderQr().solve(B);
+  case LinearSolverType::LDLT:
+    return A.ldlt().solve(B);
+  default:
+    throw std::runtime_error("Unknown linear solver type");
+  }
+}
+
 occ::Mat6 PES::compute_elastic_tensor(double volume,
                                       LinearSolverType solver_type,
                                       double svd_threshold,

From 7c6e569596cc09452f8286a8affb84766976995d Mon Sep 17 00:00:00 2001
From: PanagiotisAthanasiadis <tetarti14@rocketmail.com>
Date: Sat, 22 Nov 2025 20:39:24 +0200
Subject: [PATCH 07/20] Removed unnecessary includes

---
 src/elastic_fit/pes.cpp       | 2 +-
 src/qm/integral_engine_2c.cpp | 9 ++++-----
 src/qm/integral_engine_4c.cpp | 6 +-----
 3 files changed, 6 insertions(+), 11 deletions(-)

diff --git a/src/elastic_fit/pes.cpp b/src/elastic_fit/pes.cpp
index 3bb72b9cc..69ed455d4 100644
--- a/src/elastic_fit/pes.cpp
+++ b/src/elastic_fit/pes.cpp
@@ -82,7 +82,7 @@ occ::Mat PES::solve_linear_system(const occ::Mat &A, const occ::Mat &B,
     return A.lu().solve(B);
   case LinearSolverType::SVD: {
     Eigen::JacobiSVD<occ::Mat> svd(A, Eigen::ComputeThinU | Eigen::ComputeThinV);
-    svd.setThreshold(svd_threshold);
+    svd.setThreshold(svd_threshold); // Added to control svd_threshold  
     return svd.solve(B);
   }
   case LinearSolverType::QR:
diff --git a/src/qm/integral_engine_2c.cpp b/src/qm/integral_engine_2c.cpp
index 5421b3c6f..2b7c7656d 100644
--- a/src/qm/integral_engine_2c.cpp
+++ b/src/qm/integral_engine_2c.cpp
@@ -2,11 +2,10 @@
 #include "detail/multipole_kernel.h"
 #include "detail/schwarz_kernel.h"
 #include "detail/two_center_kernels.h"
-#include <chrono>
-#include <cmath>
-#include <occ/core/log.h>
-#include <occ/core/timings.h>
-#include <occ/qm/integral_engine.h>
+
+#if HAVE_ECPINT
+  #include <occ/core/log.h> 
+#endif
 
 namespace occ::qm {
 
diff --git a/src/qm/integral_engine_4c.cpp b/src/qm/integral_engine_4c.cpp
index 3b41a81b3..5cfcb3cef 100644
--- a/src/qm/integral_engine_4c.cpp
+++ b/src/qm/integral_engine_4c.cpp
@@ -1,9 +1,5 @@
 #include "detail/four_center_kernels.h"
-#include <chrono>
-#include <cmath>
-#include <occ/core/log.h>
-#include <occ/core/timings.h>
-#include <occ/qm/integral_engine.h>
+
 
 namespace occ::qm {
 

From 48b85253e7eea60ae30ca713bf5bf67df93dddfa Mon Sep 17 00:00:00 2001
From: PanagiotisAthanasiadis <tetarti14@rocketmail.com>
Date: Tue, 9 Dec 2025 19:15:41 +0200
Subject: [PATCH 08/20] Removed unnecessary libraries from integral_engine_df

---
 .gitignore                       | 1 +
 CMakeLists.txt                   | 3 +++
 include/occ/qm/integral_engine.h | 4 +---
 include/occ/qm/shell.h           | 2 +-
 src/qm/detail/kernel_traits.h    | 2 +-
 src/qm/integral_engine_df.cpp    | 5 -----
 6 files changed, 7 insertions(+), 10 deletions(-)

diff --git a/.gitignore b/.gitignore
index 2518ad7da..8251ec739 100644
--- a/.gitignore
+++ b/.gitignore
@@ -17,6 +17,7 @@ occjs.js
 occjs.wasm
 wasm/
 examples/*
+CMakeFiles/
 
 # Node.js
 node_modules/
diff --git a/CMakeLists.txt b/CMakeLists.txt
index b828ea97e..220d54a19 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -42,6 +42,9 @@ else()
 endif()
 
 
+#Debug flags 
+set(CMAKE_CXX_FLAGS_DEBUG "-g -ftime-trace")
+
 if(CMAKE_PROJECT_NAME STREQUAL PROJECT_NAME)
     include(CTest)
     option(BUILD_FPIC "Build with position independent code" OFF)
diff --git a/include/occ/qm/integral_engine.h b/include/occ/qm/integral_engine.h
index 43e472600..9d27d1699 100644
--- a/include/occ/qm/integral_engine.h
+++ b/include/occ/qm/integral_engine.h
@@ -1,6 +1,4 @@
 #pragma once
-#include <array>
-#include <occ/core/atom.h>
 #include <occ/core/log.h>
 #include <occ/core/multipole.h>
 #include <occ/core/parallel.h>
@@ -12,7 +10,7 @@
 #include <occ/qm/shellblock_norm.h>
 #include <optional>
 #include <unsupported/Eigen/CXX11/Tensor>
-#include <vector>
+
 
 #if HAVE_ECPINT
 #include <libecpint.hpp>
diff --git a/include/occ/qm/shell.h b/include/occ/qm/shell.h
index 51495bf6b..d67f5ecba 100644
--- a/include/occ/qm/shell.h
+++ b/include/occ/qm/shell.h
@@ -5,7 +5,7 @@
 #include <occ/core/linear_algebra.h>
 #include <occ/core/point_charge.h>
 #include <occ/core/util.h>
-#include <vector>
+
 
 namespace occ::qm {
 
diff --git a/src/qm/detail/kernel_traits.h b/src/qm/detail/kernel_traits.h
index 944399e5c..4ba300783 100644
--- a/src/qm/detail/kernel_traits.h
+++ b/src/qm/detail/kernel_traits.h
@@ -2,7 +2,7 @@
 #include <occ/qm/cint_interface.h>
 #include <occ/qm/mo.h>
 #include <occ/qm/shell.h>
-#include <vector>
+
 
 namespace occ::qm::detail {
 
diff --git a/src/qm/integral_engine_df.cpp b/src/qm/integral_engine_df.cpp
index fea64301b..72d30d4f5 100644
--- a/src/qm/integral_engine_df.cpp
+++ b/src/qm/integral_engine_df.cpp
@@ -1,9 +1,4 @@
 #include "detail/df_kernels.h"
-#include <occ/core/log.h>
-#include <occ/core/timings.h>
-#include <occ/qm/expectation.h>
-#include <occ/qm/integral_engine_df.h>
-#include <occ/qm/mp2_components.h>
 
 namespace occ::qm {
 

From fed5cc0db434d8fe9063c8debaaa7c052cfffe55 Mon Sep 17 00:00:00 2001
From: PanagiotisAthanasiadis <tetarti14@rocketmail.com>
Date: Tue, 9 Dec 2025 19:46:19 +0200
Subject: [PATCH 09/20] small changes to cint_interface.h

---
 include/occ/qm/cint_interface.h  | 33 ++++----------------------------
 include/occ/qm/integral_engine.h |  2 --
 src/qm/cint_interface.cpp        | 33 ++++++++++++++++++++++++++++++++
 3 files changed, 37 insertions(+), 31 deletions(-)

diff --git a/include/occ/qm/cint_interface.h b/include/occ/qm/cint_interface.h
index f74d957f1..2f9b41fbd 100644
--- a/include/occ/qm/cint_interface.h
+++ b/include/occ/qm/cint_interface.h
@@ -146,17 +146,9 @@ class IntegralEnvironment {
     }
   }
 
-  void set_common_origin(const std::array<double, 3> &origin) {
-    m_env_data[libcint::common_origin_offset] = origin[0];
-    m_env_data[libcint::common_origin_offset + 1] = origin[1];
-    m_env_data[libcint::common_origin_offset + 2] = origin[2];
-  }
+  void set_common_origin(const std::array<double, 3> &origin);
 
-  void set_rinv_origin(const std::array<double, 3> &origin) {
-    m_env_data[libcint::rinv_origin_offset] = origin[0];
-    m_env_data[libcint::rinv_origin_offset + 1] = origin[1];
-    m_env_data[libcint::rinv_origin_offset + 2] = origin[2];
-  }
+  void set_rinv_origin(const std::array<double, 3> &origin);
 
   void set_rinv_zeta(double zeta) {
     m_env_data[libcint::rinv_zeta_offset] = zeta;
@@ -556,25 +548,8 @@ class IntegralEnvironment {
     m_env_data[libcint::range_omega_offset] = omega;
   }
 
-  inline void print() const {
-    fmt::print("Atom Info {}\n", m_atom_info.size());
-    for (const auto &atom : m_atom_info) {
-      fmt::print("{} {} {} {} {} {}\n", atom.data[0], atom.data[1],
-                 atom.data[2], atom.data[3], atom.data[4], atom.data[5]);
-    }
-    fmt::print("Basis Info {}\n", m_basis_info.size());
-    for (const auto &sh : m_basis_info) {
-      fmt::print("{} {} {} {} {} {}\n", sh.data[0], sh.data[1], sh.data[2],
-                 sh.data[3], sh.data[4], sh.data[5], sh.data[6], sh.data[7]);
-    }
-    fmt::print("Env Data {}\n", m_env_data.size());
-    for (size_t i = 0; i < m_env_data.size(); i++) {
-      fmt::print("{:12.6f} ", m_env_data[i]);
-      if (i > 0 && (i % 6 == 0))
-        fmt::print("\n");
-    }
-    fmt::print("\n");
-  }
+  void print() const ;
+
 
   inline size_t buffer_size_1e(const Operator op = Operator::overlap,
                                int grad = 0) const {
diff --git a/include/occ/qm/integral_engine.h b/include/occ/qm/integral_engine.h
index 9d27d1699..146cb2199 100644
--- a/include/occ/qm/integral_engine.h
+++ b/include/occ/qm/integral_engine.h
@@ -1,12 +1,10 @@
 #pragma once
 #include <occ/core/log.h>
-#include <occ/core/multipole.h>
 #include <occ/core/parallel.h>
 #include <occ/core/timings.h>
 #include <occ/qm/cint_interface.h>
 #include <occ/qm/expectation.h>
 #include <occ/qm/mo.h>
-#include <occ/qm/shell.h>
 #include <occ/qm/shellblock_norm.h>
 #include <optional>
 #include <unsupported/Eigen/CXX11/Tensor>
diff --git a/src/qm/cint_interface.cpp b/src/qm/cint_interface.cpp
index 5dd5df1df..20434381a 100644
--- a/src/qm/cint_interface.cpp
+++ b/src/qm/cint_interface.cpp
@@ -165,4 +165,37 @@ void Optimizer::create4c_grad(IntegralEnvironment &env) {
         "Invalid operator for 4-center integral optimizer");
   }
 }
+
+void IntegralEnvironment::set_common_origin(const std::array<double, 3> &origin) {
+  m_env_data[libcint::common_origin_offset] = origin[0];
+  m_env_data[libcint::common_origin_offset + 1] = origin[1];
+  m_env_data[libcint::common_origin_offset + 2] = origin[2];
+}
+
+void IntegralEnvironment::set_rinv_origin(const std::array<double, 3> &origin) {
+  m_env_data[libcint::rinv_origin_offset] = origin[0];
+  m_env_data[libcint::rinv_origin_offset + 1] = origin[1];
+  m_env_data[libcint::rinv_origin_offset + 2] = origin[2];
+}
+
+void IntegralEnvironment::print() const {
+  fmt::print("Atom Info {}\n", m_atom_info.size());
+  for (const auto &atom : m_atom_info) {
+    fmt::print("{} {} {} {} {} {}\n", atom.data[0], atom.data[1],
+                atom.data[2], atom.data[3], atom.data[4], atom.data[5]);
+  }
+  fmt::print("Basis Info {}\n", m_basis_info.size());
+  for (const auto &sh : m_basis_info) {
+    fmt::print("{} {} {} {} {} {}\n", sh.data[0], sh.data[1], sh.data[2],
+                sh.data[3], sh.data[4], sh.data[5], sh.data[6], sh.data[7]);
+  }
+  fmt::print("Env Data {}\n", m_env_data.size());
+  for (size_t i = 0; i < m_env_data.size(); i++) {
+    fmt::print("{:12.6f} ", m_env_data[i]);
+    if (i > 0 && (i % 6 == 0))
+      fmt::print("\n");
+  }
+  fmt::print("\n");
+}
+
 } // namespace occ::qm::cint

From 0bfdecb5cb55c2944163b2f7c4a8d694e6fa23e3 Mon Sep 17 00:00:00 2001
From: PanagiotisAthanasiadis <tetarti14@rocketmail.com>
Date: Tue, 9 Dec 2025 20:19:02 +0200
Subject: [PATCH 10/20] Removed unnecessary includes from
 smd_salvation.cpp,occ_cube.cpp,mo.cpp

---
 src/cg/smd_solvation.cpp | 3 ---
 src/main/occ_cube.cpp    | 8 --------
 src/qm/mo.cpp            | 3 ---
 3 files changed, 14 deletions(-)

diff --git a/src/cg/smd_solvation.cpp b/src/cg/smd_solvation.cpp
index c6cf8edbc..695a41518 100644
--- a/src/cg/smd_solvation.cpp
+++ b/src/cg/smd_solvation.cpp
@@ -1,10 +1,7 @@
 #include <fmt/os.h>
 #include <occ/cg/cg_json.h>
 #include <occ/cg/smd_solvation.h>
-#include <occ/core/log.h>
 #include <occ/core/point_group.h>
-#include <occ/core/units.h>
-#include <occ/dft/dft.h>
 #include <occ/qm/scf.h>
 
 namespace occ::cg {
diff --git a/src/main/occ_cube.cpp b/src/main/occ_cube.cpp
index c32c59c25..fce12c035 100644
--- a/src/main/occ_cube.cpp
+++ b/src/main/occ_cube.cpp
@@ -1,22 +1,14 @@
 #include <fmt/os.h>
 #include <fmt/ostream.h>
 #include <occ/core/eeq.h>
-#include <occ/core/log.h>
-#include <occ/core/units.h>
-#include <occ/crystal/crystal.h>
 #include <occ/io/adaptive_grid.h>
 #include <occ/io/cifparser.h>
-#include <occ/io/cube.h>
 #include <occ/io/load_geometry.h>
-#include <occ/io/periodic_grid.h>
 #include <occ/io/xyz.h>
 #include <occ/main/occ_cube.h>
-#include <occ/qm/wavefunction.h>
 #include <occ/isosurface/volume_calculator.h>
-#include <occ/isosurface/volume_data.h>
 #include <occ/isosurface/point_functors.h>
 #include <scn/scan.h>
-#include <memory>
 
 namespace fs = std::filesystem;
 using occ::IVec;
diff --git a/src/qm/mo.cpp b/src/qm/mo.cpp
index 8416dca27..b64e38ca4 100644
--- a/src/qm/mo.cpp
+++ b/src/qm/mo.cpp
@@ -1,7 +1,4 @@
-#include <fmt/core.h>
 #include <occ/core/gensqrtinv.h>
-#include <occ/core/log.h>
-#include <occ/core/timings.h>
 #include <occ/gto/gto.h>
 #include <occ/gto/rotation.h>
 #include <occ/qm/expectation.h>

From a6bfd19323fd74a9dc8acf71e413a72bf927b370 Mon Sep 17 00:00:00 2001
From: PanagiotisAthanasiadis <tetarti14@rocketmail.com>
Date: Wed, 10 Dec 2025 11:30:20 +0200
Subject: [PATCH 11/20] Removed unnecessary libraries

---
 include/occ/elastic_fit/potentials.h | 2 +-
 include/occ/io/cifparser.h           | 3 ---
 include/occ/io/fchkwriter.h          | 3 ---
 include/occ/io/moldenreader.h        | 1 -
 src/elastic_fit/pes.cpp              | 1 -
 src/isosurface/isosurface.cpp        | 1 -
 tests/io_tests.cpp                   | 5 -----
 7 files changed, 1 insertion(+), 15 deletions(-)

diff --git a/include/occ/elastic_fit/potentials.h b/include/occ/elastic_fit/potentials.h
index 47e16448f..ed4f39e03 100644
--- a/include/occ/elastic_fit/potentials.h
+++ b/include/occ/elastic_fit/potentials.h
@@ -5,7 +5,7 @@
 #include <occ/crystal/crystal.h>
 #include <stdexcept>
 #include <string>
-#include <vector>
+
 
 namespace occ::elastic_fit {
 
diff --git a/include/occ/io/cifparser.h b/include/occ/io/cifparser.h
index e3b5495ef..faecaaaee 100644
--- a/include/occ/io/cifparser.h
+++ b/include/occ/io/cifparser.h
@@ -1,11 +1,8 @@
 #pragma once
 #include <ankerl/unordered_dense.h>
 #include <gemmi/cif.hpp>
-#include <iostream>
-#include <map>
 #include <occ/crystal/crystal.h>
 #include <occ/io/occ_input.h>
-#include <regex>
 #include <string>
 
 namespace occ::io {
diff --git a/include/occ/io/fchkwriter.h b/include/occ/io/fchkwriter.h
index 51cff9b9b..f10ae6a97 100644
--- a/include/occ/io/fchkwriter.h
+++ b/include/occ/io/fchkwriter.h
@@ -1,13 +1,10 @@
 #pragma once
 #include <ankerl/unordered_dense.h>
-#include <array>
 #include <fstream>
-#include <istream>
 #include <occ/core/linear_algebra.h>
 #include <occ/qm/shell.h>
 #include <occ/qm/spinorbital.h>
 #include <variant>
-#include <vector>
 
 namespace occ::io {
 
diff --git a/include/occ/io/moldenreader.h b/include/occ/io/moldenreader.h
index eed0bcf3c..45a4ee77b 100644
--- a/include/occ/io/moldenreader.h
+++ b/include/occ/io/moldenreader.h
@@ -5,7 +5,6 @@
 #include <occ/qm/spinorbital.h>
 #include <optional>
 #include <string>
-#include <vector>
 
 namespace occ::io {
 
diff --git a/src/elastic_fit/pes.cpp b/src/elastic_fit/pes.cpp
index 69ed455d4..498a7836b 100644
--- a/src/elastic_fit/pes.cpp
+++ b/src/elastic_fit/pes.cpp
@@ -1,5 +1,4 @@
 #include <occ/core/constants.h>
-#include <occ/core/units.h>
 #include <occ/elastic_fit/monkhorst_pack.h>
 #include <occ/elastic_fit/pes.h>
 
diff --git a/src/isosurface/isosurface.cpp b/src/isosurface/isosurface.cpp
index 1e7f34893..2cfc88024 100644
--- a/src/isosurface/isosurface.cpp
+++ b/src/isosurface/isosurface.cpp
@@ -1,6 +1,5 @@
 #include <occ/core/eeq.h>
 #include <occ/core/kdtree.h>
-#include <occ/core/parallel.h>
 #include <occ/geometry/marching_cubes.h>
 #include <occ/isosurface/curvature.h>
 #include <occ/isosurface/isosurface.h>
diff --git a/tests/io_tests.cpp b/tests/io_tests.cpp
index df3f27fe1..85d40b116 100644
--- a/tests/io_tests.cpp
+++ b/tests/io_tests.cpp
@@ -1,10 +1,6 @@
 #include <catch2/catch_approx.hpp>
 #include <catch2/catch_test_macros.hpp>
 #include <catch2/matchers/catch_matchers_floating_point.hpp>
-#include <fmt/ostream.h>
-#include <occ/core/linear_algebra.h>
-#include <occ/core/util.h>
-#include <occ/crystal/crystal.h>
 #include <occ/io/core_json.h>
 #include <occ/io/crystal_json.h>
 #include <occ/io/crystalgrower.h>
@@ -19,7 +15,6 @@
 #include <occ/io/shelxfile.h>
 #include <occ/io/cifparser.h>
 #include <occ/io/cifwriter.h>
-#include <gemmi/cif.hpp>
 
 using occ::format_matrix;
 using occ::util::all_close;

From 6b9fb28714cae24fd15d936315e13cd4b177f15e Mon Sep 17 00:00:00 2001
From: PanagiotisAthanasiadis <tetarti14@rocketmail.com>
Date: Wed, 10 Dec 2025 17:43:41 +0200
Subject: [PATCH 12/20] Removed unnecessary libraries mostly linear_algebra
 double includes

---
 include/occ/cg/neighbor_atoms.h      | 1 -
 include/occ/cg/solvation_types.h     | 4 +---
 include/occ/core/molecular_axis.h    | 1 -
 include/occ/core/molecule.h          | 1 -
 include/occ/core/point_charge.h      | 1 -
 include/occ/core/util.h              | 1 -
 include/occ/core/vibration.h         | 1 -
 include/occ/crystal/crystal.h        | 1 -
 include/occ/driver/dma_driver.h      | 1 -
 include/occ/elastic_fit/potentials.h | 2 --
 include/occ/io/occ_input.h           | 1 -
 include/occ/slater/slaterbasis.h     | 1 -
 include/occ/solvent/smd.h            | 1 -
 src/crystal/crystal.cpp              | 1 -
 src/elastic_fit/elastic_fitting.cpp  | 1 -
 src/main/xdm.cpp                     | 3 ---
 tests/qm_hessian_tests.cpp           | 1 -
 tests/slater_tests.cpp               | 1 -
 tests/wavefunction_io_tests.cpp      | 1 -
 tests/xtb_tests.cpp                  | 1 -
 20 files changed, 1 insertion(+), 25 deletions(-)

diff --git a/include/occ/cg/neighbor_atoms.h b/include/occ/cg/neighbor_atoms.h
index 02d1204bd..cc53d5e73 100644
--- a/include/occ/cg/neighbor_atoms.h
+++ b/include/occ/cg/neighbor_atoms.h
@@ -1,5 +1,4 @@
 #pragma once
-#include <occ/core/linear_algebra.h>
 #include <occ/crystal/crystal.h>
 namespace occ::cg {
 
diff --git a/include/occ/cg/solvation_types.h b/include/occ/cg/solvation_types.h
index 46f807c04..4c146c984 100644
--- a/include/occ/cg/solvation_types.h
+++ b/include/occ/cg/solvation_types.h
@@ -2,9 +2,7 @@
 #include <occ/cg/neighbor_atoms.h>
 #include <occ/cg/solvation_contribution.h>
 #include <occ/cg/solvent_surface.h>
-#include <occ/core/linear_algebra.h>
-#include <string>
-#include <vector>
+
 
 namespace occ::cg {
 
diff --git a/include/occ/core/molecular_axis.h b/include/occ/core/molecular_axis.h
index 97c89a4a3..6838ce6c2 100644
--- a/include/occ/core/molecular_axis.h
+++ b/include/occ/core/molecular_axis.h
@@ -1,5 +1,4 @@
 #pragma once
-#include <occ/core/linear_algebra.h>
 #include <occ/qm/wavefunction.h>
 #include <string>
 #include <vector>
diff --git a/include/occ/core/molecule.h b/include/occ/core/molecule.h
index 851fbddad..8bd29b276 100644
--- a/include/occ/core/molecule.h
+++ b/include/occ/core/molecule.h
@@ -2,7 +2,6 @@
 #include <array>
 #include <occ/core/atom.h>
 #include <occ/core/element.h>
-#include <occ/core/linear_algebra.h>
 #include <tuple>
 
 namespace occ::core {
diff --git a/include/occ/core/point_charge.h b/include/occ/core/point_charge.h
index fb87ac329..c44ef487e 100644
--- a/include/occ/core/point_charge.h
+++ b/include/occ/core/point_charge.h
@@ -1,7 +1,6 @@
 #pragma once
 #include <array>
 #include <occ/core/atom.h>
-#include <occ/core/linear_algebra.h>
 
 namespace occ::core {
 
diff --git a/include/occ/core/util.h b/include/occ/core/util.h
index 02f32261c..56256feca 100644
--- a/include/occ/core/util.h
+++ b/include/occ/core/util.h
@@ -4,7 +4,6 @@
 #include <chrono>
 #include <fmt/core.h>
 #include <fmt/ostream.h>
-#include <locale>
 #include <numeric>
 #include <occ/core/linear_algebra.h>
 #include <string>
diff --git a/include/occ/core/vibration.h b/include/occ/core/vibration.h
index e7aed2acd..f8bc909ab 100644
--- a/include/occ/core/vibration.h
+++ b/include/occ/core/vibration.h
@@ -1,5 +1,4 @@
 #pragma once
-#include <occ/core/linear_algebra.h>
 #include <occ/core/molecule.h>
 #include <vector>
 #include <string>
diff --git a/include/occ/crystal/crystal.h b/include/occ/crystal/crystal.h
index e132df842..88b99697d 100644
--- a/include/occ/crystal/crystal.h
+++ b/include/occ/crystal/crystal.h
@@ -1,7 +1,6 @@
 #pragma once
 #include <occ/core/bondgraph.h>
 #include <occ/core/dimer.h>
-#include <occ/core/linear_algebra.h>
 #include <occ/core/molecule.h>
 #include <occ/crystal/asymmetric_unit.h>
 #include <occ/crystal/hkl.h>
diff --git a/include/occ/driver/dma_driver.h b/include/occ/driver/dma_driver.h
index 3dcfd9403..024d401f5 100644
--- a/include/occ/driver/dma_driver.h
+++ b/include/occ/driver/dma_driver.h
@@ -1,5 +1,4 @@
 #pragma once
-#include <occ/core/log.h>
 #include <occ/dma/dma.h>
 #include <occ/qm/wavefunction.h>
 #include <ankerl/unordered_dense.h>
diff --git a/include/occ/elastic_fit/potentials.h b/include/occ/elastic_fit/potentials.h
index ed4f39e03..666129f24 100644
--- a/include/occ/elastic_fit/potentials.h
+++ b/include/occ/elastic_fit/potentials.h
@@ -1,10 +1,8 @@
 #pragma once
 #include <cmath>
-#include <occ/core/linear_algebra.h>
 #include <occ/core/log.h>
 #include <occ/crystal/crystal.h>
 #include <stdexcept>
-#include <string>
 
 
 namespace occ::elastic_fit {
diff --git a/include/occ/io/occ_input.h b/include/occ/io/occ_input.h
index 067af7663..18c1737f3 100644
--- a/include/occ/io/occ_input.h
+++ b/include/occ/io/occ_input.h
@@ -7,7 +7,6 @@
 #include <occ/crystal/crystal.h>
 #include <occ/io/grid_settings.h>
 #include <occ/qm/spinorbital.h>
-#include <vector>
 
 namespace occ::io {
 using occ::core::Element;
diff --git a/include/occ/slater/slaterbasis.h b/include/occ/slater/slaterbasis.h
index 0de433b80..56c937180 100644
--- a/include/occ/slater/slaterbasis.h
+++ b/include/occ/slater/slaterbasis.h
@@ -1,7 +1,6 @@
 #pragma once
 #include <ankerl/unordered_dense.h>
 #include <occ/core/atom.h>
-#include <occ/core/linear_algebra.h>
 #include <string>
 #include <vector>
 
diff --git a/include/occ/solvent/smd.h b/include/occ/solvent/smd.h
index 4a923a3ae..6bcd6b5ef 100644
--- a/include/occ/solvent/smd.h
+++ b/include/occ/solvent/smd.h
@@ -1,6 +1,5 @@
 #pragma once
 #include <occ/core/atom.h>
-#include <occ/core/linear_algebra.h>
 #include <occ/solvent/parameters.h>
 #include <vector>
 
diff --git a/src/crystal/crystal.cpp b/src/crystal/crystal.cpp
index 186ef1292..322f30879 100644
--- a/src/crystal/crystal.cpp
+++ b/src/crystal/crystal.cpp
@@ -1,6 +1,5 @@
 #include <occ/core/element.h>
 #include <occ/core/kdtree.h>
-#include <occ/core/linear_algebra.h>
 #include <occ/core/log.h>
 #include <occ/core/molecular_symmetry.h>
 #include <occ/core/units.h>
diff --git a/src/elastic_fit/elastic_fitting.cpp b/src/elastic_fit/elastic_fitting.cpp
index b1d892dd7..f33f6c136 100644
--- a/src/elastic_fit/elastic_fitting.cpp
+++ b/src/elastic_fit/elastic_fitting.cpp
@@ -1,4 +1,3 @@
-#include <algorithm>
 #include <ankerl/unordered_dense.h>
 #include <cmath>
 #include <fmt/os.h>
diff --git a/src/main/xdm.cpp b/src/main/xdm.cpp
index f4bef99ac..7ce2dac07 100644
--- a/src/main/xdm.cpp
+++ b/src/main/xdm.cpp
@@ -1,14 +1,11 @@
 #include <cmath>
 #include <filesystem>
 #include <fmt/core.h>
-#include <iostream>
-#include <occ/core/linear_algebra.h>
 #include <occ/core/log.h>
 #include <occ/io/fchkreader.h>
 #include <occ/io/moldenreader.h>
 #include <occ/qm/wavefunction.h>
 #include <occ/xdm/xdm.h>
-#include <vector>
 
 using occ::qm::Wavefunction;
 
diff --git a/tests/qm_hessian_tests.cpp b/tests/qm_hessian_tests.cpp
index 6f1da6f0d..03c6966b0 100644
--- a/tests/qm_hessian_tests.cpp
+++ b/tests/qm_hessian_tests.cpp
@@ -1,7 +1,6 @@
 #include <catch2/catch_approx.hpp>
 #include <catch2/catch_test_macros.hpp>
 #include <catch2/matchers/catch_matchers_floating_point.hpp>
-#include <occ/core/linear_algebra.h>
 #include <occ/core/units.h>
 #include <occ/core/util.h>
 #include <occ/core/vibration.h>
diff --git a/tests/slater_tests.cpp b/tests/slater_tests.cpp
index 62563562c..dcc4c1865 100644
--- a/tests/slater_tests.cpp
+++ b/tests/slater_tests.cpp
@@ -1,7 +1,6 @@
 #include <array>
 #include <catch2/catch_test_macros.hpp>
 #include <fmt/ostream.h>
-#include <occ/core/linear_algebra.h>
 #include <occ/core/timings.h>
 #include <occ/core/util.h>
 #include <occ/slater/slaterbasis.h>
diff --git a/tests/wavefunction_io_tests.cpp b/tests/wavefunction_io_tests.cpp
index d612599d3..ab4ea01cb 100644
--- a/tests/wavefunction_io_tests.cpp
+++ b/tests/wavefunction_io_tests.cpp
@@ -2,7 +2,6 @@
 #include <catch2/catch_test_macros.hpp>
 #include <catch2/matchers/catch_matchers_floating_point.hpp>
 #include <fmt/ostream.h>
-#include <occ/core/linear_algebra.h>
 #include <occ/core/util.h>
 #include <occ/io/fchkreader.h>
 #include <occ/io/fchkwriter.h>
diff --git a/tests/xtb_tests.cpp b/tests/xtb_tests.cpp
index 0d0103006..88aadc2ba 100644
--- a/tests/xtb_tests.cpp
+++ b/tests/xtb_tests.cpp
@@ -2,7 +2,6 @@
 #include <catch2/catch_approx.hpp>
 #include <catch2/catch_test_macros.hpp>
 #include <occ/core/element.h>
-#include <occ/core/linear_algebra.h>
 #include <occ/core/molecule.h>
 #include <occ/core/util.h>
 #include <occ/xtb/xtb_wrapper.h>

From bba5b2b318804f745b743824d06ec7d61ed6a83d Mon Sep 17 00:00:00 2001
From: PanagiotisAthanasiadis <tetarti14@rocketmail.com>
Date: Thu, 11 Dec 2025 11:31:11 +0200
Subject: [PATCH 13/20] Removed unnecessary libraries

---
 include/occ/cg/solvation_contribution.h     |  1 -
 include/occ/driver/crystal_growth.h         |  2 --
 include/occ/elastic_fit/elastic_fitting.h   |  3 +--
 include/occ/interaction/energy_model_base.h |  1 -
 include/occ/io/orca_json.h                  |  1 -
 include/occ/main/occ_elastic_fit.h          |  1 -
 include/occ/qm/scf.h                        |  5 -----
 include/occ/solvent/solvation_correction.h  |  2 --
 src/elastic_fit/elastic_fitting.cpp         |  1 -
 src/main/occ_cg.cpp                         | 10 ----------
 src/main/occ_elastic_fit.cpp                |  6 ------
 11 files changed, 1 insertion(+), 32 deletions(-)

diff --git a/include/occ/cg/solvation_contribution.h b/include/occ/cg/solvation_contribution.h
index 590ac648a..085886150 100644
--- a/include/occ/cg/solvation_contribution.h
+++ b/include/occ/cg/solvation_contribution.h
@@ -1,5 +1,4 @@
 #pragma once
-#include <utility>
 
 namespace occ::cg {
 
diff --git a/include/occ/driver/crystal_growth.h b/include/occ/driver/crystal_growth.h
index 1da825cdb..ea19b9758 100644
--- a/include/occ/driver/crystal_growth.h
+++ b/include/occ/driver/crystal_growth.h
@@ -5,7 +5,6 @@
 #include <occ/cg/solvation_contribution.h>
 #include <occ/cg/solvent_surface.h>
 #include <occ/core/dimer.h>
-#include <occ/core/log.h>
 #include <occ/core/molecule.h>
 #include <occ/core/point_group.h>
 #include <occ/core/timings.h>
@@ -14,7 +13,6 @@
 #include <occ/interaction/pair_energy.h>
 #include <occ/interaction/pairinteraction.h>
 #include <occ/io/wavefunction_json.h>
-#include <occ/qm/wavefunction.h>
 
 namespace occ::driver {
 
diff --git a/include/occ/elastic_fit/elastic_fitting.h b/include/occ/elastic_fit/elastic_fitting.h
index b9c8e8b14..53ae8f28c 100644
--- a/include/occ/elastic_fit/elastic_fitting.h
+++ b/include/occ/elastic_fit/elastic_fitting.h
@@ -2,8 +2,7 @@
 #include <occ/core/dimer.h>
 #include <occ/elastic_fit/pes.h>
 #include <occ/interaction/interaction_json.h>
-#include <string>
-#include <vector>
+
 
 namespace occ::elastic_fit {
 
diff --git a/include/occ/interaction/energy_model_base.h b/include/occ/interaction/energy_model_base.h
index 6deb9b1e4..cfb803a36 100644
--- a/include/occ/interaction/energy_model_base.h
+++ b/include/occ/interaction/energy_model_base.h
@@ -1,5 +1,4 @@
 #pragma once
-#include <occ/core/dimer.h>
 #include <occ/interaction/pair_energy.h>
 
 namespace occ::interaction {
diff --git a/include/occ/io/orca_json.h b/include/occ/io/orca_json.h
index 63257c1e1..2e72682ad 100644
--- a/include/occ/io/orca_json.h
+++ b/include/occ/io/orca_json.h
@@ -2,7 +2,6 @@
 #include <fstream>
 #include <istream>
 #include <occ/core/atom.h>
-#include <occ/core/linear_algebra.h>
 #include <occ/qm/shell.h>
 #include <occ/qm/spinorbital.h>
 #include <string>
diff --git a/include/occ/main/occ_elastic_fit.h b/include/occ/main/occ_elastic_fit.h
index 9cf6bf353..22a127b41 100644
--- a/include/occ/main/occ_elastic_fit.h
+++ b/include/occ/main/occ_elastic_fit.h
@@ -1,6 +1,5 @@
 #pragma once
 #include <CLI/App.hpp>
-#include <occ/crystal/crystal.h>
 #include <occ/elastic_fit/monkhorst_pack.h>
 #include <occ/elastic_fit/pes.h>
 #include <occ/elastic_fit/potentials.h>
diff --git a/include/occ/qm/scf.h b/include/occ/qm/scf.h
index b758a173c..b5c53e9ac 100644
--- a/include/occ/qm/scf.h
+++ b/include/occ/qm/scf.h
@@ -1,22 +1,17 @@
 #pragma once
 #include <occ/core/conditioning_orthogonalizer.h>
 #include <occ/core/energy_components.h>
-#include <occ/core/linear_algebra.h>
 #include <occ/core/log.h>
 #include <occ/core/timings.h>
 #include <occ/core/units.h>
-#include <occ/core/util.h>
 #include <occ/qm/cdiis.h>
 #include <occ/qm/ediis.h>
 #include <occ/qm/expectation.h>
 #include <occ/qm/guess_density.h>
-#include <occ/qm/mo.h>
 #include <occ/qm/opmatrix.h>
 #include <occ/qm/orthogonalizer.h>
 #include <occ/qm/scf_convergence_settings.h>
 #include <occ/qm/scf_method.h>
-#include <occ/qm/shell.h>
-#include <occ/qm/spinorbital.h>
 #include <occ/qm/wavefunction.h>
 
 namespace occ::qm {
diff --git a/include/occ/solvent/solvation_correction.h b/include/occ/solvent/solvation_correction.h
index 02089d7a4..61d4ed3b0 100644
--- a/include/occ/solvent/solvation_correction.h
+++ b/include/occ/solvent/solvation_correction.h
@@ -1,6 +1,4 @@
 #pragma once
-#include <array>
-#include <occ/core/atom.h>
 #include <occ/core/energy_components.h>
 #include <occ/core/log.h>
 #include <occ/core/timings.h>
diff --git a/src/elastic_fit/elastic_fitting.cpp b/src/elastic_fit/elastic_fitting.cpp
index f33f6c136..cfb99a25c 100644
--- a/src/elastic_fit/elastic_fitting.cpp
+++ b/src/elastic_fit/elastic_fitting.cpp
@@ -1,5 +1,4 @@
 #include <ankerl/unordered_dense.h>
-#include <cmath>
 #include <fmt/os.h>
 #include <occ/core/log.h>
 #include <occ/core/units.h>
diff --git a/src/main/occ_cg.cpp b/src/main/occ_cg.cpp
index 4e7c548f1..88cd38f37 100644
--- a/src/main/occ_cg.cpp
+++ b/src/main/occ_cg.cpp
@@ -3,24 +3,14 @@
 #include <CLI/Formatter.hpp>
 #include <filesystem>
 #include <fmt/os.h>
-#include <fstream>
-#include <occ/cg/distance_partition.h>
 #include <occ/cg/interaction_mapper.h>
-#include <occ/cg/smd_solvation.h>
 #include <occ/core/kabsch.h>
-#include <occ/core/log.h>
 #include <occ/core/point_group.h>
-#include <occ/core/timings.h>
-#include <occ/core/units.h>
-#include <occ/crystal/crystal.h>
 #include <occ/crystal/dimer_labeller.h>
-#include <occ/crystal/dimer_mapping_table.h>
 #include <occ/dft/dft.h>
 #include <occ/driver/crystal_growth.h>
 #include <occ/geometry/wulff.h>
 #include <occ/interaction/disp.h>
-#include <occ/interaction/pair_energy.h>
-#include <occ/interaction/pairinteraction.h>
 #include <occ/interaction/polarization.h>
 #include <occ/io/core_json.h>
 #include <occ/io/crystal_json.h>
diff --git a/src/main/occ_elastic_fit.cpp b/src/main/occ_elastic_fit.cpp
index 4f51304bc..b4c8700d8 100644
--- a/src/main/occ_elastic_fit.cpp
+++ b/src/main/occ_elastic_fit.cpp
@@ -4,13 +4,8 @@
 #include <CLI/Validators.hpp>
 #include <algorithm>
 #include <fmt/os.h>
-#include <fstream>
 #include <iterator>
-#include <nlohmann/json.hpp>
 #include <occ/core/constants.h>
-#include <occ/core/log.h>
-#include <occ/core/units.h>
-#include <occ/crystal/crystal.h>
 #include <occ/crystal/dimer_labeller.h>
 #include <occ/crystal/dimer_mapping_table.h>
 #include <occ/elastic_fit/elastic_fitting.h>
@@ -19,7 +14,6 @@
 #include <occ/io/crystal_json.h>
 #include <occ/main/occ_elastic_fit.h>
 
-#include <stdexcept>
 
 using occ::crystal::Crystal;
 using occ::main::EFSettings;

From 84338ea0a7874ac5e83e9dab8de420760afc06d5 Mon Sep 17 00:00:00 2001
From: PanagiotisAthanasiadis <tetarti14@rocketmail.com>
Date: Fri, 12 Dec 2025 16:02:09 +0200
Subject: [PATCH 14/20] Removed unnecessary libraries from source files

---
 include/occ/core/optimize.h               |  1 -
 include/occ/dft/seminumerical_exchange.h  |  4 +---
 include/occ/qm/integral_engine.h          |  1 -
 src/cg/solvation_types.cpp                |  2 +-
 src/core/elastic_tensor.cpp               |  1 -
 src/core/element.cpp                      |  1 -
 src/core/fraction.cpp                     |  1 -
 src/core/inertia_tensor.cpp               |  1 -
 src/core/molecular_symmetry.cpp           |  2 --
 src/core/molecule.cpp                     |  1 -
 src/core/point_group.cpp                  |  2 --
 src/core/progress.cpp                     |  2 --
 src/core/timings.cpp                      |  2 +-
 src/core/vibration.cpp                    |  3 +--
 src/crystal/crystal.cpp                   |  1 -
 src/crystal/surface.cpp                   |  2 --
 src/crystal/unitcell.cpp                  |  2 +-
 src/descriptors/pdd_amd.cpp               |  2 --
 src/dft/dft.cpp                           |  7 -------
 src/dft/dft_gradients.cpp                 |  1 -
 src/dft/functional.cpp                    |  2 --
 src/dft/grid_utils.cpp                    |  1 -
 src/dft/hirshfeld.cpp                     |  3 ---
 src/dft/molecular_grid.cpp                |  2 --
 src/dft/nonlocal_correlation.cpp          |  1 -
 src/dft/voronoi_charges.cpp               |  1 -
 src/dft/xc_potential_matrix.cpp           |  2 +-
 src/disp/dftd4.cpp                        |  2 +-
 src/dma/add_qlm.cpp                       |  2 +-
 src/dma/dma.cpp                           |  5 +----
 src/dma/linear_multipole_shifter.cpp      |  1 -
 src/dma/multipole_calculator.cpp          |  4 ----
 src/dma/multipole_shifter.cpp             |  3 +--
 src/dma/quadrature.cpp                    |  1 -
 src/driver/geometry_optimization.cpp      |  2 --
 src/driver/single_point.cpp               |  2 --
 src/driver/vibrational_analysis.cpp       |  4 +---
 src/geometry/icosphere_mesh.cpp           |  2 --
 src/geometry/index_cache.cpp              |  4 ----
 src/gto/gto.cpp                           |  2 +-
 src/gto/rotation.cpp                      |  4 +---
 src/interaction/external_energy_model.cpp |  1 -
 src/interaction/pair_energy.cpp           | 10 ----------
 src/interaction/pair_potential.cpp        |  1 -
 src/interaction/pairinteraction.cpp       |  4 ++--
 src/io/cifparser.cpp                      |  2 --
 src/io/cifwriter.cpp                      |  1 -
 src/io/conversion.cpp                     |  1 -
 src/io/crystalgrower.cpp                  |  1 -
 src/io/cube.cpp                           |  1 -
 src/io/fchkwriter.cpp                     |  1 -
 src/io/isosurface_json.cpp                |  1 -
 src/io/json_basis.cpp                     |  4 ----
 src/io/kmcpp.cpp                          |  2 --
 src/io/moldenreader.cpp                   |  1 -
 src/io/occ_input.cpp                      |  3 +--
 56 files changed, 16 insertions(+), 107 deletions(-)

diff --git a/include/occ/core/optimize.h b/include/occ/core/optimize.h
index ba29943f8..ac277d4b9 100644
--- a/include/occ/core/optimize.h
+++ b/include/occ/core/optimize.h
@@ -1,5 +1,4 @@
 #pragma once
-#include <functional>
 #include <occ/core/log.h>
 
 namespace occ::core::opt {
diff --git a/include/occ/dft/seminumerical_exchange.h b/include/occ/dft/seminumerical_exchange.h
index d48f37fef..18f4b1f91 100644
--- a/include/occ/dft/seminumerical_exchange.h
+++ b/include/occ/dft/seminumerical_exchange.h
@@ -1,10 +1,8 @@
 #pragma once
 #include <occ/core/atom.h>
-#include <occ/core/linear_algebra.h>
 #include <occ/dft/molecular_grid.h>
 #include <occ/qm/integral_engine.h>
-#include <occ/qm/mo.h>
-#include <vector>
+
 
 namespace occ::dft::cosx {
 
diff --git a/include/occ/qm/integral_engine.h b/include/occ/qm/integral_engine.h
index 146cb2199..50a28c12c 100644
--- a/include/occ/qm/integral_engine.h
+++ b/include/occ/qm/integral_engine.h
@@ -6,7 +6,6 @@
 #include <occ/qm/expectation.h>
 #include <occ/qm/mo.h>
 #include <occ/qm/shellblock_norm.h>
-#include <optional>
 #include <unsupported/Eigen/CXX11/Tensor>
 
 
diff --git a/src/cg/solvation_types.cpp b/src/cg/solvation_types.cpp
index 59ee3dafe..65de9aef3 100644
--- a/src/cg/solvation_types.cpp
+++ b/src/cg/solvation_types.cpp
@@ -1,5 +1,5 @@
 #include <occ/cg/solvation_types.h>
-#include <occ/core/units.h>
+
 
 namespace occ::cg {
 
diff --git a/src/core/elastic_tensor.cpp b/src/core/elastic_tensor.cpp
index c0fb85b58..e6da7f732 100644
--- a/src/core/elastic_tensor.cpp
+++ b/src/core/elastic_tensor.cpp
@@ -1,5 +1,4 @@
 #include <occ/core/elastic_tensor.h>
-#include <occ/core/optimize.h>
 #include <occ/core/units.h>
 
 namespace occ::core {
diff --git a/src/core/element.cpp b/src/core/element.cpp
index 32f915341..9d9e0c860 100644
--- a/src/core/element.cpp
+++ b/src/core/element.cpp
@@ -1,7 +1,6 @@
 #include <algorithm>
 #include <occ/core/element.h>
 #include <occ/core/util.h>
-#include <sstream>
 
 namespace occ::core {
 
diff --git a/src/core/fraction.cpp b/src/core/fraction.cpp
index f90e027e8..63239f8d5 100644
--- a/src/core/fraction.cpp
+++ b/src/core/fraction.cpp
@@ -2,7 +2,6 @@
 #include <math.h>
 #include <occ/core/fraction.h>
 #include <occ/core/util.h>
-#include <vector>
 
 namespace occ::core {
 
diff --git a/src/core/inertia_tensor.cpp b/src/core/inertia_tensor.cpp
index 44b05dd7c..13e5045a6 100644
--- a/src/core/inertia_tensor.cpp
+++ b/src/core/inertia_tensor.cpp
@@ -1,5 +1,4 @@
 #include <occ/core/inertia_tensor.h>
-#include <occ/core/log.h>
 
 namespace occ::core {
 
diff --git a/src/core/molecular_symmetry.cpp b/src/core/molecular_symmetry.cpp
index a6b1a38cb..823aa0648 100644
--- a/src/core/molecular_symmetry.cpp
+++ b/src/core/molecular_symmetry.cpp
@@ -1,7 +1,5 @@
-#include <algorithm>
 #include <ankerl/unordered_dense.h>
 #include <cmath>
-#include <numeric>
 #include <occ/core/molecular_symmetry.h>
 
 namespace occ::core {
diff --git a/src/core/molecule.cpp b/src/core/molecule.cpp
index 2fb5e5264..53bcab5a0 100644
--- a/src/core/molecule.cpp
+++ b/src/core/molecule.cpp
@@ -2,7 +2,6 @@
 #include <fmt/core.h>
 #include <occ/core/constants.h>
 #include <occ/core/inertia_tensor.h>
-#include <occ/core/linear_algebra.h>
 #include <occ/core/log.h>
 #include <occ/core/molecule.h>
 #include <occ/core/units.h>
diff --git a/src/core/point_group.cpp b/src/core/point_group.cpp
index 610b3cd98..747c96e17 100644
--- a/src/core/point_group.cpp
+++ b/src/core/point_group.cpp
@@ -1,6 +1,4 @@
-#include <Eigen/Geometry>
 #include <ankerl/unordered_dense.h>
-#include <fmt/ostream.h>
 #include <occ/core/log.h>
 #include <occ/core/point_group.h>
 #include <occ/core/units.h>
diff --git a/src/core/progress.cpp b/src/core/progress.cpp
index 0b56c5f6c..4a8931cd2 100644
--- a/src/core/progress.cpp
+++ b/src/core/progress.cpp
@@ -1,12 +1,10 @@
 #include <occ/core/progress.h>
 #include <occ/core/util.h>
 
-#include <chrono>
 #include <fmt/chrono.h>
 #include <fmt/core.h>
 #include <iostream>
 #include <occ/core/log.h>
-#include <string>
 
 #if defined(_WIN32) || defined(_WIN64)
 #include <io.h>
diff --git a/src/core/timings.cpp b/src/core/timings.cpp
index 0a65691cf..fb76afc0b 100644
--- a/src/core/timings.cpp
+++ b/src/core/timings.cpp
@@ -1,4 +1,4 @@
-#include <exception>
+
 #include <fmt/core.h>
 #include <initializer_list>
 #include <occ/core/log.h>
diff --git a/src/core/vibration.cpp b/src/core/vibration.cpp
index d92fa9648..4ba964a9c 100644
--- a/src/core/vibration.cpp
+++ b/src/core/vibration.cpp
@@ -6,8 +6,7 @@
 #include <Eigen/Eigenvalues>
 #include <fmt/core.h>
 #include <fmt/format.h>
-#include <cmath>
-#include <algorithm>
+
 
 namespace occ::core {
 
diff --git a/src/crystal/crystal.cpp b/src/crystal/crystal.cpp
index 322f30879..ea4f3e4df 100644
--- a/src/crystal/crystal.cpp
+++ b/src/crystal/crystal.cpp
@@ -3,7 +3,6 @@
 #include <occ/core/log.h>
 #include <occ/core/molecular_symmetry.h>
 #include <occ/core/units.h>
-#include <occ/crystal/crystal.h>
 #include <occ/crystal/dimer_labeller.h>
 #include <occ/crystal/standard_bonds.h>
 #include <ankerl/unordered_dense.h>
diff --git a/src/crystal/surface.cpp b/src/crystal/surface.cpp
index 0e20b8a55..a4f2445b9 100644
--- a/src/crystal/surface.cpp
+++ b/src/crystal/surface.cpp
@@ -3,9 +3,7 @@
 #include <numeric>
 #include <occ/core/eem.h>
 #include <occ/core/log.h>
-#include <occ/crystal/crystal.h>
 #include <occ/crystal/surface.h>
-#include <vector>
 
 namespace occ::crystal {
 
diff --git a/src/crystal/unitcell.cpp b/src/crystal/unitcell.cpp
index a501c933d..f9a069397 100644
--- a/src/crystal/unitcell.cpp
+++ b/src/crystal/unitcell.cpp
@@ -1,4 +1,4 @@
-#include <cmath>
+
 #include <occ/crystal/unitcell.h>
 
 namespace occ::crystal {
diff --git a/src/descriptors/pdd_amd.cpp b/src/descriptors/pdd_amd.cpp
index 28a3da608..76b12c3f6 100644
--- a/src/descriptors/pdd_amd.cpp
+++ b/src/descriptors/pdd_amd.cpp
@@ -1,7 +1,5 @@
 #include <occ/descriptors/pdd_amd.h>
 #include <occ/descriptors/fast_neighbors.h>
-#include <occ/core/log.h>
-#include <algorithm>
 #include <numeric>
 #include <unordered_set>
 
diff --git a/src/dft/dft.cpp b/src/dft/dft.cpp
index dc34046bc..6ffd33518 100644
--- a/src/dft/dft.cpp
+++ b/src/dft/dft.cpp
@@ -1,14 +1,7 @@
-#include <ankerl/unordered_dense.h>
-#include <fmt/core.h>
-#include <fmt/os.h>
-#include <fmt/ostream.h>
 #include <occ/core/atom.h>
 #include <occ/core/log.h>
 #include <occ/core/timings.h>
-#include <occ/core/util.h>
 #include <occ/dft/dft.h>
-#include <occ/gto/density.h>
-#include <occ/gto/gto.h>
 
 namespace occ::dft {
 
diff --git a/src/dft/dft_gradients.cpp b/src/dft/dft_gradients.cpp
index 0b8015d4c..62e75acfe 100644
--- a/src/dft/dft_gradients.cpp
+++ b/src/dft/dft_gradients.cpp
@@ -1,7 +1,6 @@
 #include <occ/core/log.h>
 #include <occ/core/timings.h>
 #include <occ/dft/dft.h>
-#include <occ/qm/gradients.h>
 
 namespace occ::dft {
 
diff --git a/src/dft/functional.cpp b/src/dft/functional.cpp
index 1ce2d88cb..043c3da6c 100644
--- a/src/dft/functional.cpp
+++ b/src/dft/functional.cpp
@@ -1,6 +1,4 @@
 #include <cstdlib>
-#include <occ/core/log.h>
-#include <occ/core/timings.h>
 #include <occ/dft/functional.h>
 
 namespace occ::dft {
diff --git a/src/dft/grid_utils.cpp b/src/dft/grid_utils.cpp
index e7dc2baf6..53a47428f 100644
--- a/src/dft/grid_utils.cpp
+++ b/src/dft/grid_utils.cpp
@@ -1,6 +1,5 @@
 #include <algorithm>
 #include <cassert>
-#include <cmath>
 #include <occ/core/log.h>
 #include <occ/core/timings.h>
 #include <occ/core/units.h>
diff --git a/src/dft/hirshfeld.cpp b/src/dft/hirshfeld.cpp
index 1de6acf91..0b84d818a 100644
--- a/src/dft/hirshfeld.cpp
+++ b/src/dft/hirshfeld.cpp
@@ -1,9 +1,6 @@
-#include <fmt/core.h>
-#include <occ/core/element.h>
 #include <occ/core/log.h>
 #include <occ/core/multipole.h>
 #include <occ/core/parallel.h>
-#include <occ/core/timings.h>
 #include <occ/dft/hirshfeld.h>
 #include <occ/gto/density.h>
 #include <occ/gto/gto.h>
diff --git a/src/dft/molecular_grid.cpp b/src/dft/molecular_grid.cpp
index cb1dfc06a..afa9292e3 100644
--- a/src/dft/molecular_grid.cpp
+++ b/src/dft/molecular_grid.cpp
@@ -1,8 +1,6 @@
 #include <algorithm>
-#include <occ/core/atom.h>
 #include <occ/core/log.h>
 #include <occ/core/timings.h>
-#include <occ/core/units.h>
 #include <occ/dft/grid_utils.h>
 #include <occ/dft/molecular_grid.h>
 
diff --git a/src/dft/nonlocal_correlation.cpp b/src/dft/nonlocal_correlation.cpp
index 60669d9cf..bf107012b 100644
--- a/src/dft/nonlocal_correlation.cpp
+++ b/src/dft/nonlocal_correlation.cpp
@@ -1,6 +1,5 @@
 #include <cmath>
 #include <occ/core/constants.h>
-#include <occ/core/linear_algebra.h>
 #include <occ/core/parallel.h>
 #include <occ/dft/molecular_grid.h>
 #include <occ/dft/nonlocal_correlation.h>
diff --git a/src/dft/voronoi_charges.cpp b/src/dft/voronoi_charges.cpp
index 7c889a05b..c87bdc5e9 100644
--- a/src/dft/voronoi_charges.cpp
+++ b/src/dft/voronoi_charges.cpp
@@ -1,4 +1,3 @@
-#include <fmt/core.h>
 #include <occ/core/element.h>
 #include <occ/core/log.h>
 #include <occ/core/parallel.h>
diff --git a/src/dft/xc_potential_matrix.cpp b/src/dft/xc_potential_matrix.cpp
index f6c25bc00..b86157dd8 100644
--- a/src/dft/xc_potential_matrix.cpp
+++ b/src/dft/xc_potential_matrix.cpp
@@ -1,4 +1,4 @@
-#include <occ/core/timings.h>
+
 #include <occ/dft/xc_potential_matrix.h>
 
 namespace occ::dft {
diff --git a/src/disp/dftd4.cpp b/src/disp/dftd4.cpp
index e41647993..beea946b7 100644
--- a/src/disp/dftd4.cpp
+++ b/src/disp/dftd4.cpp
@@ -1,5 +1,5 @@
 #include "dftd_damping.h"
-#include "dftd_parameters.h"
+
 #include <occ/disp/dftd4.h>
 #include <occ/core/log.h>
 
diff --git a/src/dma/add_qlm.cpp b/src/dma/add_qlm.cpp
index 4de24fc08..63567fa02 100644
--- a/src/dma/add_qlm.cpp
+++ b/src/dma/add_qlm.cpp
@@ -1,4 +1,4 @@
-#include <cmath>
+
 #include <occ/dma/add_qlm.h>
 
 namespace occ::dma {
diff --git a/src/dma/dma.cpp b/src/dma/dma.cpp
index 7eec4c240..b2fe7d329 100644
--- a/src/dma/dma.cpp
+++ b/src/dma/dma.cpp
@@ -1,12 +1,9 @@
 #include <occ/core/log.h>
-#include <occ/core/timings.h>
 #include <occ/core/units.h>
 #include <occ/dma/dma.h>
 #include <occ/dma/multipole_calculator.h>
 #include <occ/dma/multipole_shifter.h>
-#include <occ/gto/density.h>
-#include <occ/gto/gto.h>
-#include <occ/io/conversion.h>
+
 
 namespace occ::dma {
 
diff --git a/src/dma/linear_multipole_shifter.cpp b/src/dma/linear_multipole_shifter.cpp
index 89018cd7f..bb001c6f2 100644
--- a/src/dma/linear_multipole_shifter.cpp
+++ b/src/dma/linear_multipole_shifter.cpp
@@ -1,6 +1,5 @@
 #include <algorithm>
 #include <cmath>
-#include <occ/core/log.h>
 #include <occ/dma/linear_multipole_shifter.h>
 
 namespace occ::dma {
diff --git a/src/dma/multipole_calculator.cpp b/src/dma/multipole_calculator.cpp
index e88cd74f6..d010f187c 100644
--- a/src/dma/multipole_calculator.cpp
+++ b/src/dma/multipole_calculator.cpp
@@ -1,15 +1,11 @@
-#include <occ/core/element.h>
 #include <occ/core/log.h>
 #include <occ/core/parallel.h>
-#include <occ/core/units.h>
 #include <occ/dft/molecular_grid.h>
 #include <occ/dma/gauss_hermite.h>
 #include <occ/dma/multipole_calculator.h>
 #include <occ/dma/multipole_shifter.h>
-#include <occ/gto/gto.h>
 #include <occ/gto/shell_order.h>
 #include <occ/qm/hf.h>
-#include <random>
 
 namespace occ::dma {
 
diff --git a/src/dma/multipole_shifter.cpp b/src/dma/multipole_shifter.cpp
index bb07cf0b7..a8dfeee76 100644
--- a/src/dma/multipole_shifter.cpp
+++ b/src/dma/multipole_shifter.cpp
@@ -1,7 +1,6 @@
-#include <cmath>
+
 #include <limits>
 #include <occ/core/log.h>
-#include <occ/dma/add_qlm.h>
 #include <occ/dma/multipole_shifter.h>
 
 namespace occ::dma {
diff --git a/src/dma/quadrature.cpp b/src/dma/quadrature.cpp
index db75193c3..4bb39818c 100644
--- a/src/dma/quadrature.cpp
+++ b/src/dma/quadrature.cpp
@@ -1,6 +1,5 @@
 #include <cmath>
 #include <occ/core/linear_algebra.h>
-#include <occ/core/log.h>
 #include <occ/dma/quadrature.h>
 #include <stdexcept>
 
diff --git a/src/driver/geometry_optimization.cpp b/src/driver/geometry_optimization.cpp
index 1d2e036ba..78ab56f74 100644
--- a/src/driver/geometry_optimization.cpp
+++ b/src/driver/geometry_optimization.cpp
@@ -1,6 +1,4 @@
 #include <fmt/os.h>
-#include <fstream>
-#include <iomanip>
 #include <filesystem>
 #include <occ/core/data_directory.h>
 #include <occ/core/units.h>
diff --git a/src/driver/single_point.cpp b/src/driver/single_point.cpp
index 52596b7d5..ddfe51920 100644
--- a/src/driver/single_point.cpp
+++ b/src/driver/single_point.cpp
@@ -6,8 +6,6 @@
 #include <occ/driver/single_point.h>
 #include <occ/io/occ_input.h>
 #include <occ/qm/gradients.h>
-#include <occ/qm/integral_engine.h>
-#include <occ/qm/mo_integral_engine.h>
 #include <occ/qm/mp2.h>
 #include <occ/qm/scf.h>
 #include <occ/qm/wavefunction.h>
diff --git a/src/driver/vibrational_analysis.cpp b/src/driver/vibrational_analysis.cpp
index c5a321661..3f87f7d8a 100644
--- a/src/driver/vibrational_analysis.cpp
+++ b/src/driver/vibrational_analysis.cpp
@@ -2,16 +2,14 @@
 #include <occ/driver/method_parser.h>
 #include <occ/core/data_directory.h>
 #include <occ/core/log.h>
-#include <occ/core/units.h>
 #include <occ/dft/dft.h>
 #include <occ/qm/hf.h>
 #include <occ/qm/hessians.h>
 #include <occ/qm/scf.h>
+#include <fstream>
 #include <occ/io/core_json.h>
 #include <occ/io/eigen_json.h>
 #include <nlohmann/json.hpp>
-#include <fmt/os.h>
-#include <fstream>
 
 using occ::core::Molecule;
 using occ::core::VibrationalModes;
diff --git a/src/geometry/icosphere_mesh.cpp b/src/geometry/icosphere_mesh.cpp
index 224991be0..4a89c6ed7 100644
--- a/src/geometry/icosphere_mesh.cpp
+++ b/src/geometry/icosphere_mesh.cpp
@@ -1,5 +1,3 @@
-#include <fmt/core.h>
-#include <iostream>
 #include <occ/core/log.h>
 #include <occ/geometry/icosphere_mesh.h>
 
diff --git a/src/geometry/index_cache.cpp b/src/geometry/index_cache.cpp
index 1b9d99d74..332a09e1b 100644
--- a/src/geometry/index_cache.cpp
+++ b/src/geometry/index_cache.cpp
@@ -1,9 +1,5 @@
-#include <array>
-#include <cstddef>
 #include <cstdint>
-#include <memory>
 #include <occ/geometry/index_cache.h>
-#include <vector>
 
 namespace occ::geometry {
 
diff --git a/src/gto/gto.cpp b/src/gto/gto.cpp
index bc79b4043..24898ed85 100644
--- a/src/gto/gto.cpp
+++ b/src/gto/gto.cpp
@@ -1,4 +1,4 @@
-#include <occ/core/constants.h>
+
 #include <occ/core/log.h>
 #include <occ/gto/gto.h>
 
diff --git a/src/gto/rotation.cpp b/src/gto/rotation.cpp
index b73261af2..b6028dc0f 100644
--- a/src/gto/rotation.cpp
+++ b/src/gto/rotation.cpp
@@ -1,9 +1,7 @@
 #include <cmath>
-#include <fmt/core.h>
-#include <occ/gto/gto.h>
 #include <occ/gto/rotation.h>
 #include <occ/gto/shell_order.h>
-
+#include <occ/gto/gto.h>
 namespace occ::gto {
 
 // The code for these matrices has been modified from
diff --git a/src/interaction/external_energy_model.cpp b/src/interaction/external_energy_model.cpp
index 14a935124..a59420aac 100644
--- a/src/interaction/external_energy_model.cpp
+++ b/src/interaction/external_energy_model.cpp
@@ -4,7 +4,6 @@
 #include <occ/3rdparty/subprocess.hpp>
 #include <nlohmann/json.hpp>
 #include <sstream>
-#include <filesystem>
 #include <ctime>
 #include <cmath>
 
diff --git a/src/interaction/pair_energy.cpp b/src/interaction/pair_energy.cpp
index b62a33c09..5694e4b2e 100644
--- a/src/interaction/pair_energy.cpp
+++ b/src/interaction/pair_energy.cpp
@@ -1,15 +1,5 @@
-#include <ankerl/unordered_dense.h>
-#include <fmt/chrono.h>
-#include <fmt/os.h>
-#include <fmt/ostream.h>
-#include <nlohmann/json.hpp>
 #include <occ/core/log.h>
-#include <occ/core/molecule.h>
-#include <occ/core/progress.h>
-#include <occ/core/util.h>
-#include <occ/interaction/interaction_json.h>
 #include <occ/interaction/pair_energy.h>
-#include <occ/interaction/pair_potential.h>
 #include <occ/interaction/pairinteraction.h>
 
 namespace occ::interaction {
diff --git a/src/interaction/pair_potential.cpp b/src/interaction/pair_potential.cpp
index 9c226e10b..75e909484 100644
--- a/src/interaction/pair_potential.cpp
+++ b/src/interaction/pair_potential.cpp
@@ -1,5 +1,4 @@
 #include <cmath>
-#include <fmt/core.h>
 #include <occ/interaction/pair_potential.h>
 
 namespace occ::interaction {
diff --git a/src/interaction/pairinteraction.cpp b/src/interaction/pairinteraction.cpp
index 1e86af6ab..38ce5d7a5 100644
--- a/src/interaction/pairinteraction.cpp
+++ b/src/interaction/pairinteraction.cpp
@@ -1,11 +1,11 @@
 #include <nlohmann/json.hpp>
 #include <occ/core/log.h>
 #include <occ/core/timings.h>
-#include <occ/dft/dft.h>
+
 #include <occ/interaction/disp.h>
 #include <occ/interaction/pairinteraction.h>
 #include <occ/qm/hf.h>
-#include <occ/qm/merge.h>
+
 #include <occ/qm/orb.h>
 #include <occ/xdm/xdm.h>
 
diff --git a/src/io/cifparser.cpp b/src/io/cifparser.cpp
index 3566566ad..8ac022147 100644
--- a/src/io/cifparser.cpp
+++ b/src/io/cifparser.cpp
@@ -1,9 +1,7 @@
 #include <filesystem>
 #include <gemmi/numb.hpp>
-#include <iostream>
 #include <occ/core/element.h>
 #include <occ/core/log.h>
-#include <occ/core/units.h>
 #include <occ/io/cifparser.h>
 
 namespace fs = std::filesystem;
diff --git a/src/io/cifwriter.cpp b/src/io/cifwriter.cpp
index eba4e04b5..d7272e7a8 100644
--- a/src/io/cifwriter.cpp
+++ b/src/io/cifwriter.cpp
@@ -5,7 +5,6 @@
 #include <fstream>
 #include <iomanip>
 #include <sstream>
-#include <cmath>
 
 namespace occ::io {
 
diff --git a/src/io/conversion.cpp b/src/io/conversion.cpp
index 531cf8ebc..5389dd63c 100644
--- a/src/io/conversion.cpp
+++ b/src/io/conversion.cpp
@@ -1,5 +1,4 @@
 #include <occ/core/log.h>
-#include <occ/core/util.h>
 #include <occ/gto/gto.h>
 #include <occ/io/conversion.h>
 
diff --git a/src/io/crystalgrower.cpp b/src/io/crystalgrower.cpp
index 2b810facc..525714ff2 100644
--- a/src/io/crystalgrower.cpp
+++ b/src/io/crystalgrower.cpp
@@ -1,6 +1,5 @@
 #include <ankerl/unordered_dense.h>
 #include <fmt/ostream.h>
-#include <occ/core/log.h>
 #include <occ/core/units.h>
 #include <occ/crystal/crystal.h>
 #include <occ/crystal/dimer_labeller.h>
diff --git a/src/io/cube.cpp b/src/io/cube.cpp
index 5fe72cb4f..277b922c3 100644
--- a/src/io/cube.cpp
+++ b/src/io/cube.cpp
@@ -1,6 +1,5 @@
 #include <fmt/os.h>
 #include <fmt/ostream.h>
-#include <occ/core/log.h>
 #include <occ/io/cube.h>
 #include <scn/scan.h>
 
diff --git a/src/io/fchkwriter.cpp b/src/io/fchkwriter.cpp
index 7a4ca398d..1b71363e6 100644
--- a/src/io/fchkwriter.cpp
+++ b/src/io/fchkwriter.cpp
@@ -1,5 +1,4 @@
 #include <fmt/ostream.h>
-#include <occ/core/util.h>
 #include <occ/io/fchkwriter.h>
 
 namespace occ::io {
diff --git a/src/io/isosurface_json.cpp b/src/io/isosurface_json.cpp
index 31bf1fb2c..ea18c9d63 100644
--- a/src/io/isosurface_json.cpp
+++ b/src/io/isosurface_json.cpp
@@ -1,4 +1,3 @@
-#include <fmt/os.h>
 #include <fstream>
 #include <occ/io/eigen_json.h>
 #include <occ/io/isosurface_json.h>
diff --git a/src/io/json_basis.cpp b/src/io/json_basis.cpp
index 3c3824b6d..2bef9d3b6 100644
--- a/src/io/json_basis.cpp
+++ b/src/io/json_basis.cpp
@@ -1,15 +1,11 @@
 #include <cctype>
-#include <fmt/core.h>
 #include <fstream>
-#include <map>
 #include <nlohmann/json.hpp>
-#include <occ/core/element.h>
 #include <occ/core/log.h>
 #include <occ/core/timings.h>
 #include <occ/io/json_basis.h>
 #include <stdexcept>
 #include <string>
-#include <vector>
 
 namespace occ::io {
 
diff --git a/src/io/kmcpp.cpp b/src/io/kmcpp.cpp
index 177873ea2..0993ef236 100644
--- a/src/io/kmcpp.cpp
+++ b/src/io/kmcpp.cpp
@@ -1,7 +1,5 @@
 #include <nlohmann/json.hpp>
-#include <occ/core/combinations.h>
 #include <occ/core/log.h>
-#include <occ/core/units.h>
 #include <occ/crystal/crystal.h>
 #include <occ/io/core_json.h>
 #include <occ/io/eigen_json.h>
diff --git a/src/io/moldenreader.cpp b/src/io/moldenreader.cpp
index 2013ac3d1..788a74a31 100644
--- a/src/io/moldenreader.cpp
+++ b/src/io/moldenreader.cpp
@@ -3,7 +3,6 @@
 #include <occ/core/log.h>
 #include <occ/core/timings.h>
 #include <occ/core/util.h>
-#include <occ/gto/gto.h>
 #include <occ/io/moldenreader.h>
 #include <scn/scan.h>
 
diff --git a/src/io/occ_input.cpp b/src/io/occ_input.cpp
index edf90997c..9e7c7c5c5 100644
--- a/src/io/occ_input.cpp
+++ b/src/io/occ_input.cpp
@@ -1,5 +1,4 @@
-#include <occ/core/atom.h>
-#include <occ/core/units.h>
+
 #include <occ/io/occ_input.h>
 
 namespace occ::io {

From e6c18103405acee5105c2a876b5fb8eb16d496b3 Mon Sep 17 00:00:00 2001
From: PanagiotisAthanasiadis <tetarti14@rocketmail.com>
Date: Fri, 12 Dec 2025 19:27:21 +0200
Subject: [PATCH 15/20] Removed unnecessary libraries from source files (final)

---
 src/io/orca_json.cpp                   | 1 -
 src/io/qcschema.cpp                    | 1 -
 src/io/wavefunction_json.cpp           | 1 -
 src/isosurface/eeq_esp.cpp             | 1 -
 src/isosurface/promolecule_density.cpp | 1 -
 src/isosurface/stockholder_weight.cpp  | 2 +-
 src/isosurface/volume_calculator.cpp   | 3 ---
 src/js/crystal_bindings.cpp            | 3 +--
 src/js/cube_bindings.cpp               | 1 -
 src/js/isosurface_bindings.cpp         | 1 -
 src/js/qm_bindings.cpp                 | 2 --
 src/js/volume_bindings.cpp             | 2 --
 src/main/cli_validators.cpp            | 2 --
 src/main/mlx.cpp                       | 1 -
 src/main/occ_cube.cpp                  | 2 --
 src/main/occ_dimers.cpp                | 4 ----
 src/main/occ_dma.cpp                   | 6 ------
 src/main/occ_elastic.cpp               | 4 ----
 src/main/occ_elat.cpp                  | 8 --------
 src/main/occ_embed.cpp                 | 8 +-------
 src/main/occ_isosurface.cpp            | 9 ---------
 src/main/occ_pair.cpp                  | 8 --------
 src/main/occ_scf.cpp                   | 5 -----
 src/main/properties.cpp                | 1 -
 src/main/xdm.cpp                       | 2 --
 src/opt/bond_coordinate.cpp            | 1 -
 src/opt/internal_coordinates.cpp       | 4 ----
 src/qm/chelpg.cpp                      | 1 -
 src/qm/ediis.cpp                       | 3 ---
 src/qm/gradients.cpp                   | 1 -
 src/qm/guess_density.cpp               | 2 --
 src/qm/integral_engine_3c.cpp          | 3 ---
 src/qm/integral_engine_grad1.cpp       | 1 -
 src/qm/integral_engine_grad2.cpp       | 2 +-
 src/qm/mo_integral_engine.cpp          | 3 ---
 src/qm/mp2.cpp                         | 5 +----
 src/qm/scf.cpp                         | 1 -
 src/qm/shell.cpp                       | 1 -
 src/qm/wavefunction.cpp                | 2 --
 src/sht/sht.cpp                        | 3 ---
 src/solvent/cosmo.cpp                  | 2 --
 src/solvent/draco.cpp                  | 2 --
 src/solvent/surface.cpp                | 3 ---
 src/xdm/xdm.cpp                        | 1 -
 src/xtb/tblite_wrapper.cpp             | 2 --
 45 files changed, 5 insertions(+), 117 deletions(-)

diff --git a/src/io/orca_json.cpp b/src/io/orca_json.cpp
index 7cd95fea7..ced923a54 100644
--- a/src/io/orca_json.cpp
+++ b/src/io/orca_json.cpp
@@ -1,4 +1,3 @@
-#include <fmt/ostream.h>
 #include <nlohmann/json.hpp>
 #include <occ/core/log.h>
 #include <occ/core/timings.h>
diff --git a/src/io/qcschema.cpp b/src/io/qcschema.cpp
index 8c26198ce..e47d7635f 100644
--- a/src/io/qcschema.cpp
+++ b/src/io/qcschema.cpp
@@ -4,7 +4,6 @@
 #include <occ/core/timings.h>
 #include <occ/io/occ_input.h>
 #include <occ/io/qcschema.h>
-#include <vector>
 
 namespace occ::io {
 
diff --git a/src/io/wavefunction_json.cpp b/src/io/wavefunction_json.cpp
index e612036f5..b1a563aac 100644
--- a/src/io/wavefunction_json.cpp
+++ b/src/io/wavefunction_json.cpp
@@ -1,4 +1,3 @@
-#include <cctype>
 #include <nlohmann/json.hpp>
 #include <occ/core/log.h>
 #include <occ/core/timings.h>
diff --git a/src/isosurface/eeq_esp.cpp b/src/isosurface/eeq_esp.cpp
index 56f37977a..e82c25ceb 100644
--- a/src/isosurface/eeq_esp.cpp
+++ b/src/isosurface/eeq_esp.cpp
@@ -1,4 +1,3 @@
-#include <occ/core/log.h>
 #include <occ/core/molecule.h>
 #include <occ/isosurface/eeq_esp.h>
 
diff --git a/src/isosurface/promolecule_density.cpp b/src/isosurface/promolecule_density.cpp
index a39e2601f..176727711 100644
--- a/src/isosurface/promolecule_density.cpp
+++ b/src/isosurface/promolecule_density.cpp
@@ -1,6 +1,5 @@
 #include <occ/core/log.h>
 #include <occ/isosurface/promolecule_density.h>
-#include <occ/slater/slaterbasis.h>
 
 namespace occ::isosurface {
 
diff --git a/src/isosurface/stockholder_weight.cpp b/src/isosurface/stockholder_weight.cpp
index a38222e02..c46f28895 100644
--- a/src/isosurface/stockholder_weight.cpp
+++ b/src/isosurface/stockholder_weight.cpp
@@ -1,6 +1,6 @@
 #include <occ/core/log.h>
 #include <occ/isosurface/stockholder_weight.h>
-#include <occ/slater/slaterbasis.h>
+
 
 namespace occ::isosurface {
 
diff --git a/src/isosurface/volume_calculator.cpp b/src/isosurface/volume_calculator.cpp
index 1ab8c30b5..e227b6683 100644
--- a/src/isosurface/volume_calculator.cpp
+++ b/src/isosurface/volume_calculator.cpp
@@ -1,13 +1,10 @@
 #include <occ/isosurface/volume_calculator.h>
 #include <occ/isosurface/point_functors.h>
 #include <occ/io/adaptive_grid.h>
-#include <occ/io/load_geometry.h>
-#include <occ/io/cifparser.h>
 #include <occ/core/units.h>
 #include <occ/core/log.h>
 #include <occ/crystal/hkl.h>
 #include <fmt/core.h>
-#include <fstream>
 #include <algorithm>
 
 namespace occ::isosurface {
diff --git a/src/js/crystal_bindings.cpp b/src/js/crystal_bindings.cpp
index 8c0ec66d4..5334fc353 100644
--- a/src/js/crystal_bindings.cpp
+++ b/src/js/crystal_bindings.cpp
@@ -2,7 +2,6 @@
 #include <ankerl/unordered_dense.h>
 #include <emscripten/bind.h>
 #include <emscripten/val.h>
-#include <memory>
 #include <occ/crystal/asymmetric_unit.h>
 #include <occ/crystal/crystal.h>
 #include <occ/crystal/hkl.h>
@@ -10,7 +9,7 @@
 #include <occ/crystal/symmetryoperation.h>
 #include <occ/crystal/unitcell.h>
 #include <occ/io/cifparser.h>
-#include <sstream>
+
 
 using namespace emscripten;
 using namespace occ;
diff --git a/src/js/cube_bindings.cpp b/src/js/cube_bindings.cpp
index 696e70467..41c09a950 100644
--- a/src/js/cube_bindings.cpp
+++ b/src/js/cube_bindings.cpp
@@ -1,7 +1,6 @@
 #include "cube_bindings.h"
 #include <emscripten/bind.h>
 #include <emscripten/val.h>
-#include <memory>
 #include <occ/core/atom.h>
 #include <occ/core/molecule.h>
 #include <occ/io/cube.h>
diff --git a/src/js/isosurface_bindings.cpp b/src/js/isosurface_bindings.cpp
index 5dcbd9c6d..8834bc963 100644
--- a/src/js/isosurface_bindings.cpp
+++ b/src/js/isosurface_bindings.cpp
@@ -7,7 +7,6 @@
 #include <occ/isosurface/isosurface.h>
 #include <occ/isosurface/surface_types.h>
 #include <occ/qm/wavefunction.h>
-#include <sstream>
 
 using namespace emscripten;
 using namespace occ;
diff --git a/src/js/qm_bindings.cpp b/src/js/qm_bindings.cpp
index 2d83080e1..82c2246bc 100644
--- a/src/js/qm_bindings.cpp
+++ b/src/js/qm_bindings.cpp
@@ -2,7 +2,6 @@
 #include <emscripten/bind.h>
 #include <emscripten/em_js.h>
 #include <emscripten/val.h>
-#include <limits>
 #include <occ/core/atom.h>
 #include <occ/core/element.h>
 #include <occ/gto/density.h>
@@ -21,7 +20,6 @@
 #include <occ/qm/spinorbital.h>
 #include <occ/qm/hessians.h>
 #include <occ/qm/gradients.h>
-#include <sstream>
 
 using namespace emscripten;
 using namespace occ::qm;
diff --git a/src/js/volume_bindings.cpp b/src/js/volume_bindings.cpp
index 500f087ff..1c22dc8bc 100644
--- a/src/js/volume_bindings.cpp
+++ b/src/js/volume_bindings.cpp
@@ -1,12 +1,10 @@
 #include "volume_bindings.h"
 #include <emscripten/bind.h>
 #include <emscripten/val.h>
-#include <memory>
 #include <occ/isosurface/volume_calculator.h>
 #include <occ/isosurface/volume_data.h>
 #include <occ/core/molecule.h>
 #include <occ/qm/wavefunction.h>
-#include <sstream>
 
 using namespace emscripten;
 using namespace occ;
diff --git a/src/main/cli_validators.cpp b/src/main/cli_validators.cpp
index 8e5d52b85..5903f0d34 100644
--- a/src/main/cli_validators.cpp
+++ b/src/main/cli_validators.cpp
@@ -1,5 +1,3 @@
-#include <occ/core/util.h>
-#include <occ/io/pc.h>
 #include <occ/main/cli_validators.h>
 #include <occ/qm/spinorbital.h>
 
diff --git a/src/main/mlx.cpp b/src/main/mlx.cpp
index 3282cbdb1..eb94ac852 100644
--- a/src/main/mlx.cpp
+++ b/src/main/mlx.cpp
@@ -1,5 +1,4 @@
 #include <chrono>
-#include <cmath>
 #include <iostream>
 
 #include "mlx/mlx.h"
diff --git a/src/main/occ_cube.cpp b/src/main/occ_cube.cpp
index fce12c035..765a121b9 100644
--- a/src/main/occ_cube.cpp
+++ b/src/main/occ_cube.cpp
@@ -1,7 +1,5 @@
 #include <fmt/os.h>
 #include <fmt/ostream.h>
-#include <occ/core/eeq.h>
-#include <occ/io/adaptive_grid.h>
 #include <occ/io/cifparser.h>
 #include <occ/io/load_geometry.h>
 #include <occ/io/xyz.h>
diff --git a/src/main/occ_dimers.cpp b/src/main/occ_dimers.cpp
index dda9f6e93..a4a58c2fa 100644
--- a/src/main/occ_dimers.cpp
+++ b/src/main/occ_dimers.cpp
@@ -1,10 +1,6 @@
 #include <CLI/App.hpp>
-#include <CLI/Config.hpp>
-#include <CLI/Formatter.hpp>
 #include <filesystem>
-#include <fmt/os.h>
 #include <occ/core/log.h>
-#include <occ/core/units.h>
 #include <occ/crystal/crystal.h>
 #include <occ/io/cifparser.h>
 #include <occ/io/core_json.h>
diff --git a/src/main/occ_dma.cpp b/src/main/occ_dma.cpp
index 7d825ac74..6af9ea35a 100644
--- a/src/main/occ_dma.cpp
+++ b/src/main/occ_dma.cpp
@@ -1,16 +1,10 @@
 #include <CLI/App.hpp>
-#include <CLI/Config.hpp>
-#include <CLI/Formatter.hpp>
-#include <fmt/os.h>
-#include <occ/core/timings.h>
 #include <occ/core/units.h>
-#include <occ/core/element.h>
 #include <occ/core/linear_algebra.h>
 #include <occ/driver/dma_driver.h>
 #include <occ/main/occ_dma.h>
 #include <occ/main/version.h>
 #include <occ/qm/wavefunction.h>
-#include <fstream>
 
 namespace occ::main {
 
diff --git a/src/main/occ_elastic.cpp b/src/main/occ_elastic.cpp
index a1aea67f0..69fb1fa55 100644
--- a/src/main/occ_elastic.cpp
+++ b/src/main/occ_elastic.cpp
@@ -1,11 +1,7 @@
 #include <CLI/App.hpp>
-#include <CLI/Config.hpp>
-#include <CLI/Formatter.hpp>
 #include <fmt/os.h>
 #include <occ/core/elastic_tensor.h>
-#include <occ/core/element.h>
 #include <occ/core/log.h>
-#include <occ/core/units.h>
 #include <occ/crystal/crystal.h>
 #include <occ/crystal/surface.h>
 #include <occ/geometry/icosphere_mesh.h>
diff --git a/src/main/occ_elat.cpp b/src/main/occ_elat.cpp
index 40cf7a16a..b4a659b89 100644
--- a/src/main/occ_elat.cpp
+++ b/src/main/occ_elat.cpp
@@ -1,22 +1,15 @@
 #include <CLI/App.hpp>
-#include <CLI/Config.hpp>
-#include <CLI/Formatter.hpp>
 #include <filesystem>
 #include <fmt/os.h>
 #include <fmt/format.h>
-#include <sstream>
-#include <occ/core/kabsch.h>
 #include <occ/core/log.h>
-#include <occ/core/units.h>
 #include <occ/crystal/crystal.h>
 #include <occ/crystal/dimer_labeller.h>
 #include <occ/crystal/dimer_mapping_table.h>
 #include <occ/interaction/ce_energy_model.h>
-#include <occ/interaction/disp.h>
 #include <occ/interaction/external_energy_model.h>
 #include <occ/interaction/lattice_energy.h>
 #include <occ/interaction/pairinteraction.h>
-#include <occ/interaction/polarization.h>
 #include <occ/interaction/interaction_json.h>
 #include <occ/interaction/xtb_energy_model.h>
 #include <occ/io/cifparser.h>
@@ -28,7 +21,6 @@
 #include <occ/main/occ_elat.h>
 #include <occ/qm/wavefunction.h>
 #include <occ/elastic_fit/elastic_fitting.h>
-#include <occ/main/occ_elastic_fit.h>
 
 namespace fs = std::filesystem;
 using occ::crystal::Crystal;
diff --git a/src/main/occ_embed.cpp b/src/main/occ_embed.cpp
index e26332bcd..6f1502540 100644
--- a/src/main/occ_embed.cpp
+++ b/src/main/occ_embed.cpp
@@ -1,29 +1,23 @@
-#include <CLI/Config.hpp>
-#include <CLI/Formatter.hpp>
+
 #include <filesystem>
 #include <fmt/core.h>
 #include <fmt/ostream.h>
 #include <fstream>
 #include <occ/core/log.h>
-#include <occ/core/parallel.h>
 #include <occ/core/progress.h>
 #include <occ/core/timings.h>
 #include <occ/core/units.h>
 #include <occ/core/util.h>
-#include <occ/dft/hirshfeld.h>
 #include <occ/driver/single_point.h>
 #include <occ/interaction/wolf.h>
-#include <occ/interaction/pairinteraction.h>
 #include <occ/interaction/coulomb.h>
 #include <occ/interaction/ce_energy_model.h>
 #include <occ/io/load_geometry.h>
 #include <occ/xdm/xdm.h>
 #include <occ/io/occ_input.h>
-#include <occ/main/cli_validators.h>
 #include <occ/main/occ_embed.h>
 #include <occ/main/version.h>
 #include <occ/qm/chelpg.h>
-#include <occ/qm/expectation.h>
 #include <occ/qm/external_potential.h>
 #include <occ/qm/hf.h>
 #include <occ/qm/scf.h>
diff --git a/src/main/occ_isosurface.cpp b/src/main/occ_isosurface.cpp
index a7b7d9e40..67142313d 100644
--- a/src/main/occ_isosurface.cpp
+++ b/src/main/occ_isosurface.cpp
@@ -1,20 +1,11 @@
 #include <fmt/os.h>
 #include <fmt/ostream.h>
-#include <occ/core/eeq.h>
-#include <occ/core/kdtree.h>
-#include <occ/core/linear_algebra.h>
 #include <occ/core/log.h>
-#include <occ/core/numpy.h>
-#include <occ/core/timings.h>
 #include <occ/core/units.h>
 #include <occ/crystal/crystal.h>
-#include <occ/geometry/marching_cubes.h>
 #include <occ/io/cifparser.h>
-#include <occ/io/obj.h>
 #include <occ/io/ply.h>
-#include <occ/io/tinyply.h>
 #include <occ/io/xyz.h>
-#include <occ/isosurface/curvature.h>
 #include <occ/isosurface/isosurface.h>
 #include <occ/main/occ_isosurface.h>
 
diff --git a/src/main/occ_pair.cpp b/src/main/occ_pair.cpp
index df7748fc3..b15b76490 100644
--- a/src/main/occ_pair.cpp
+++ b/src/main/occ_pair.cpp
@@ -5,23 +5,15 @@
 #include <filesystem>
 #include <fmt/ostream.h>
 #include <nlohmann/json.hpp>
-#include <occ/core/element.h>
 #include <occ/core/log.h>
-#include <occ/core/timings.h>
-#include <occ/core/util.h>
-#include <occ/interaction/disp.h>
 #include <occ/interaction/interaction_json.h>
 #include <occ/interaction/pair_energy.h>
 #include <occ/interaction/pairinteraction.h>
-#include <occ/interaction/polarization.h>
 #include <occ/io/eigen_json.h>
-#include <occ/io/fchkreader.h>
-#include <occ/io/moldenreader.h>
 #include <occ/io/occ_input.h>
 #include <occ/io/orca_json.h>
 #include <occ/io/wavefunction_json.h>
 #include <occ/main/occ_pair.h>
-#include <occ/qm/hf.h>
 #include <occ/qm/wavefunction.h>
 
 namespace occ::interaction {
diff --git a/src/main/occ_scf.cpp b/src/main/occ_scf.cpp
index ec1024870..ca9325417 100644
--- a/src/main/occ_scf.cpp
+++ b/src/main/occ_scf.cpp
@@ -4,16 +4,12 @@
 #include <fmt/core.h>
 #include <fmt/ostream.h>
 #include <occ/core/log.h>
-#include <occ/core/parallel.h>
 #include <occ/core/timings.h>
 #include <occ/core/units.h>
-#include <occ/core/util.h>
 #include <occ/driver/geometry_optimization.h>
 #include <occ/driver/single_point.h>
-#include <occ/interaction/pair_energy.h>
 #include <occ/io/cifparser.h>
 #include <occ/io/crystal_json.h>
-#include <occ/io/fchkwriter.h>
 #include <occ/io/gaussian_input_file.h>
 #include <occ/io/occ_input.h>
 #include <occ/io/pc.h>
@@ -24,7 +20,6 @@
 #include <occ/main/occ_scf.h>
 #include <occ/main/properties.h>
 #include <occ/main/version.h>
-#include <xc.h>
 
 namespace occ::main {
 
diff --git a/src/main/properties.cpp b/src/main/properties.cpp
index e60d98551..5c2583ea8 100644
--- a/src/main/properties.cpp
+++ b/src/main/properties.cpp
@@ -4,7 +4,6 @@
 #include <fstream>
 #include <occ/core/log.h>
 #include <occ/core/units.h>
-#include <occ/dft/molecular_grid.h>
 #include <occ/main/properties.h>
 #include <occ/qm/chelpg.h>
 #include <occ/qm/hf.h>
diff --git a/src/main/xdm.cpp b/src/main/xdm.cpp
index 7ce2dac07..cb10826d0 100644
--- a/src/main/xdm.cpp
+++ b/src/main/xdm.cpp
@@ -1,7 +1,5 @@
-#include <cmath>
 #include <filesystem>
 #include <fmt/core.h>
-#include <occ/core/log.h>
 #include <occ/io/fchkreader.h>
 #include <occ/io/moldenreader.h>
 #include <occ/qm/wavefunction.h>
diff --git a/src/opt/bond_coordinate.cpp b/src/opt/bond_coordinate.cpp
index 309c718f8..46ace66b0 100644
--- a/src/opt/bond_coordinate.cpp
+++ b/src/opt/bond_coordinate.cpp
@@ -9,7 +9,6 @@
 
 #include <occ/opt/bond_coordinate.h>
 #include <occ/core/units.h>
-#include <cmath>
 
 namespace occ::opt {
 
diff --git a/src/opt/internal_coordinates.cpp b/src/opt/internal_coordinates.cpp
index d038f9fa5..d7a2a2158 100644
--- a/src/opt/internal_coordinates.cpp
+++ b/src/opt/internal_coordinates.cpp
@@ -9,16 +9,12 @@
 
 #include <ankerl/unordered_dense.h>
 #include <cmath>
-#include <fmt/core.h>
-#include <occ/core/bondgraph.h>
-#include <occ/core/element.h>
 #include <occ/core/log.h>
 #include <occ/core/units.h>
 #include <occ/opt/angle_coordinate.h>
 #include <occ/opt/bond_coordinate.h>
 #include <occ/opt/dihedral_coordinate.h>
 #include <occ/opt/internal_coordinates.h>
-#include <occ/opt/pseudoinverse.h>
 #include <occ/opt/species_data.h>
 #include <stack>
 #include <tuple>
diff --git a/src/qm/chelpg.cpp b/src/qm/chelpg.cpp
index eb66bf160..25fd78cb5 100644
--- a/src/qm/chelpg.cpp
+++ b/src/qm/chelpg.cpp
@@ -1,4 +1,3 @@
-#include <fmt/os.h>
 #include <occ/core/element.h>
 #include <occ/core/log.h>
 #include <occ/core/units.h>
diff --git a/src/qm/ediis.cpp b/src/qm/ediis.cpp
index 35e6472d3..f593975b5 100644
--- a/src/qm/ediis.cpp
+++ b/src/qm/ediis.cpp
@@ -1,9 +1,6 @@
 #include <LBFGSB.h>
-#include <fmt/core.h>
-#include <fmt/ostream.h>
 #include <occ/qm/ediis.h>
 #include <occ/qm/expectation.h>
-#include <occ/qm/opmatrix.h>
 
 namespace occ::qm {
 
diff --git a/src/qm/gradients.cpp b/src/qm/gradients.cpp
index 06da54dab..9f7842b6a 100644
--- a/src/qm/gradients.cpp
+++ b/src/qm/gradients.cpp
@@ -2,7 +2,6 @@
 #include <occ/disp/dftd4.h>
 #include <occ/xdm/xdm.h>
 #include <occ/xdm/xdm_parameters.h>
-#include <occ/core/molecule.h>
 
 namespace occ::qm {
 
diff --git a/src/qm/guess_density.cpp b/src/qm/guess_density.cpp
index 43c96d722..c379bb355 100644
--- a/src/qm/guess_density.cpp
+++ b/src/qm/guess_density.cpp
@@ -1,7 +1,5 @@
-#include "Faddeeva.hpp"
 #include "detail/three_center_kernels.h"
 #include <occ/core/log.h>
-#include <occ/core/parallel.h>
 #include <occ/qm/guess_density.h>
 #include <occ/qm/integral_engine.h>
 // modified routines from libint2
diff --git a/src/qm/integral_engine_3c.cpp b/src/qm/integral_engine_3c.cpp
index 59adad308..756325e23 100644
--- a/src/qm/integral_engine_3c.cpp
+++ b/src/qm/integral_engine_3c.cpp
@@ -1,8 +1,5 @@
 #include "detail/three_center_kernels.h"
-#include <chrono>
 #include <cmath>
-#include <occ/core/log.h>
-#include <occ/core/timings.h>
 #include <occ/qm/integral_engine.h>
 
 namespace occ::qm {
diff --git a/src/qm/integral_engine_grad1.cpp b/src/qm/integral_engine_grad1.cpp
index 8b75075a2..fa64a1dcd 100644
--- a/src/qm/integral_engine_grad1.cpp
+++ b/src/qm/integral_engine_grad1.cpp
@@ -1,7 +1,6 @@
 #include "detail/gradient_kernels.h"
 #include "detail/jk_grad.h"
 #include "detail/kernel_traits.h"
-#include <occ/core/log.h>
 #include <occ/core/timings.h>
 #include <occ/gto/gto.h>
 #include <occ/qm/integral_engine.h>
diff --git a/src/qm/integral_engine_grad2.cpp b/src/qm/integral_engine_grad2.cpp
index 48e19aee8..f6df2cd97 100644
--- a/src/qm/integral_engine_grad2.cpp
+++ b/src/qm/integral_engine_grad2.cpp
@@ -1,7 +1,7 @@
 #include "detail/hessian_kernels.h"
 #include "detail/jk_hess.h"
 #include "detail/kernel_traits.h"
-#include <occ/core/log.h>
+
 #include <occ/core/timings.h>
 #include <occ/gto/gto.h>
 #include <occ/qm/integral_engine.h>
diff --git a/src/qm/mo_integral_engine.cpp b/src/qm/mo_integral_engine.cpp
index 6db2af8f9..201b16df7 100644
--- a/src/qm/mo_integral_engine.cpp
+++ b/src/qm/mo_integral_engine.cpp
@@ -1,8 +1,5 @@
 #include <chrono>
-#include <fstream>
-#include <iomanip>
 #include <occ/core/log.h>
-#include <occ/core/parallel.h>
 #include <occ/qm/integral_engine.h>
 #include <occ/qm/integral_engine_df.h>
 #include <occ/qm/mo_integral_engine.h>
diff --git a/src/qm/mp2.cpp b/src/qm/mp2.cpp
index 3640c2524..c88252175 100644
--- a/src/qm/mp2.cpp
+++ b/src/qm/mp2.cpp
@@ -1,12 +1,9 @@
-#include <atomic>
-#include <mutex>
-#include <numeric>
+
 #include <occ/core/log.h>
 #include <occ/core/parallel.h>
 #include <occ/core/timings.h>
 #include <occ/qm/mp2.h>
 #include <occ/qm/mp2_components.h>
-#include <occ/qm/opmatrix.h>
 
 namespace occ::qm {
 
diff --git a/src/qm/scf.cpp b/src/qm/scf.cpp
index 51a52cb85..dc4860a92 100644
--- a/src/qm/scf.cpp
+++ b/src/qm/scf.cpp
@@ -1,4 +1,3 @@
-#include <occ/core/log.h>
 #include <occ/qm/scf.h>
 
 namespace occ::qm {} // namespace occ::qm
diff --git a/src/qm/shell.cpp b/src/qm/shell.cpp
index 840daa721..9bdc9537c 100644
--- a/src/qm/shell.cpp
+++ b/src/qm/shell.cpp
@@ -5,7 +5,6 @@
 #include <occ/core/util.h>
 #include <occ/gto/gto.h>
 #include <occ/io/json_basis.h>
-#include <occ/qm/cint_interface.h>
 #include <occ/qm/shell.h>
 #include <occ/qm/sto3g_basis.h>
 
diff --git a/src/qm/wavefunction.cpp b/src/qm/wavefunction.cpp
index e4634779e..77d6a225d 100644
--- a/src/qm/wavefunction.cpp
+++ b/src/qm/wavefunction.cpp
@@ -2,14 +2,12 @@
 #include <fmt/core.h>
 #include <fmt/ostream.h>
 #include <occ/core/element.h>
-#include <occ/core/gensqrtinv.h>
 #include <occ/core/log.h>
 #include <occ/core/timings.h>
 #include <occ/gto/density.h>
 #include <occ/io/conversion.h>
 #include <occ/io/fchkreader.h>
 #include <occ/io/fchkwriter.h>
-#include <occ/io/moldenreader.h>
 #include <occ/io/wavefunction_json.h>
 #include <occ/qm/hf.h>
 #include <occ/qm/merge.h>
diff --git a/src/sht/sht.cpp b/src/sht/sht.cpp
index 883352b76..74448a195 100644
--- a/src/sht/sht.cpp
+++ b/src/sht/sht.cpp
@@ -1,10 +1,7 @@
-#include <cmath>
-#include <complex>
 
 #include <occ/core/meshgrid.h>
 #include <occ/sht/quadrature.h>
 #include <occ/sht/sht.h>
-#include <vector>
 
 namespace occ::sht {
 
diff --git a/src/solvent/cosmo.cpp b/src/solvent/cosmo.cpp
index f13e3fbc6..141986109 100644
--- a/src/solvent/cosmo.cpp
+++ b/src/solvent/cosmo.cpp
@@ -1,7 +1,5 @@
 #include <fmt/core.h>
 #include <fmt/ostream.h>
-#include <occ/core/diis.h>
-#include <occ/core/element.h>
 #include <occ/core/units.h>
 #include <occ/solvent/cosmo.h>
 
diff --git a/src/solvent/draco.cpp b/src/solvent/draco.cpp
index 9c1375072..b75e8077d 100644
--- a/src/solvent/draco.cpp
+++ b/src/solvent/draco.cpp
@@ -1,10 +1,8 @@
 #include <cmath>
 #include <occ/core/log.h>
-#include <occ/core/molecule.h>
 #include <occ/core/units.h>
 #include <occ/solvent/draco.h>
 #include <occ/solvent/parameters.h>
-#include <occ/solvent/smd.h>
 
 namespace occ::solvent::draco {
 
diff --git a/src/solvent/surface.cpp b/src/solvent/surface.cpp
index 40a2f87e3..bf0a6743e 100644
--- a/src/solvent/surface.cpp
+++ b/src/solvent/surface.cpp
@@ -1,9 +1,6 @@
 #include <cstring>
-#include <fmt/core.h>
-#include <fmt/ostream.h>
 #include <occ/core/units.h>
 #include <occ/dft/lebedev.h>
-#include <occ/solvent/smd.h>
 #include <occ/solvent/surface.h>
 
 namespace occ::solvent::surface {
diff --git a/src/xdm/xdm.cpp b/src/xdm/xdm.cpp
index a25722902..aa5d07510 100644
--- a/src/xdm/xdm.cpp
+++ b/src/xdm/xdm.cpp
@@ -1,4 +1,3 @@
-#include <fmt/core.h>
 #include <occ/core/element.h>
 #include <occ/core/log.h>
 #include <occ/core/parallel.h>
diff --git a/src/xtb/tblite_wrapper.cpp b/src/xtb/tblite_wrapper.cpp
index 55ff860ab..ed8411fb5 100644
--- a/src/xtb/tblite_wrapper.cpp
+++ b/src/xtb/tblite_wrapper.cpp
@@ -1,5 +1,3 @@
-#include <cstdint>
-#include <cstdlib>
 #include <fmt/core.h>
 #include <occ/core/log.h>
 #include <occ/core/units.h>

From 4db8349450126ca21a3967e88026796d95930693 Mon Sep 17 00:00:00 2001
From: PanagiotisAthanasiadis <tetarti14@rocketmail.com>
Date: Fri, 12 Dec 2025 21:02:50 +0200
Subject: [PATCH 16/20] fix to removed includes

---
 src/io/moldenreader.cpp | 1 +
 src/solvent/draco.cpp   | 2 ++
 2 files changed, 3 insertions(+)

diff --git a/src/io/moldenreader.cpp b/src/io/moldenreader.cpp
index 788a74a31..2013ac3d1 100644
--- a/src/io/moldenreader.cpp
+++ b/src/io/moldenreader.cpp
@@ -3,6 +3,7 @@
 #include <occ/core/log.h>
 #include <occ/core/timings.h>
 #include <occ/core/util.h>
+#include <occ/gto/gto.h>
 #include <occ/io/moldenreader.h>
 #include <scn/scan.h>
 
diff --git a/src/solvent/draco.cpp b/src/solvent/draco.cpp
index b75e8077d..fa4e20195 100644
--- a/src/solvent/draco.cpp
+++ b/src/solvent/draco.cpp
@@ -3,6 +3,8 @@
 #include <occ/core/units.h>
 #include <occ/solvent/draco.h>
 #include <occ/solvent/parameters.h>
+#include <occ/solvent/smd.h>
+#include <occ/core/molecule.h>
 
 namespace occ::solvent::draco {
 

From d63aa58adf34a891b38e159b9529a6ae36408273 Mon Sep 17 00:00:00 2001
From: PanagiotisAthanasiadis <tetarti14@rocketmail.com>
Date: Sat, 13 Dec 2025 12:57:07 +0200
Subject: [PATCH 17/20] Implemented Unity builds

---
 3rdparty/CMakeLists.txt                  |  2 ++
 CMakeLists.txt                           |  4 ++++
 include/occ/core/eeq.h                   |  1 +
 include/occ/elastic_fit/monkhorst_pack.h |  1 +
 include/occ/geometry/index_cache.h       |  2 +-
 include/occ/isosurface/point_functors.h  | 10 +++++-----
 include/occ/qm/merge.h                   |  1 +
 src/3rdparty/CMakeLists.txt              |  3 +++
 src/core/CMakeLists.txt                  |  6 ++++++
 src/core/molecular_axis.cpp              |  1 +
 src/dma/linear_multipole_calculator.cpp  |  1 +
 src/dma/multipole_calculator.cpp         |  7 ++++---
 src/elastic_fit/CMakeLists.txt           |  1 +
 src/elastic_fit/monkhorst_pack.cpp       |  1 +
 src/elastic_fit/pes.cpp                  |  1 +
 src/io/orca_json.cpp                     |  4 ++--
 src/isosurface/point_functors.cpp        |  8 ++++----
 src/isosurface/volume_calculator.cpp     | 20 ++++++++++----------
 src/main/occ_cube.cpp                    | 12 ++++++------
 src/main/occ_dimers.cpp                  |  4 ++--
 src/qm/detail/four_center_kernels.h      |  1 -
 src/qm/detail/gradient_kernels.h         |  2 +-
 tests/CMakeLists.txt                     | 23 +++++++++++++++++++++++
 23 files changed, 81 insertions(+), 35 deletions(-)

diff --git a/3rdparty/CMakeLists.txt b/3rdparty/CMakeLists.txt
index 43ef44af2..f8f7a9bb1 100644
--- a/3rdparty/CMakeLists.txt
+++ b/3rdparty/CMakeLists.txt
@@ -1,3 +1,5 @@
+set(CMAKE_UNITY_BUILD OFF)
+
 CPMAddPackage(
     NAME fmt
     GITHUB_REPOSITORY "fmtlib/fmt"
diff --git a/CMakeLists.txt b/CMakeLists.txt
index 220d54a19..ba186714d 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -45,6 +45,10 @@ endif()
 #Debug flags 
 set(CMAKE_CXX_FLAGS_DEBUG "-g -ftime-trace")
 
+#Testing unity builds 
+set(CMAKE_UNITY_BUILD ON)
+set(PROPERTIES UNITY_BUILD_BATCH_SIZE 8)
+
 if(CMAKE_PROJECT_NAME STREQUAL PROJECT_NAME)
     include(CTest)
     option(BUILD_FPIC "Build with position independent code" OFF)
diff --git a/include/occ/core/eeq.h b/include/occ/core/eeq.h
index d477757ce..cf8ad0855 100644
--- a/include/occ/core/eeq.h
+++ b/include/occ/core/eeq.h
@@ -1,3 +1,4 @@
+#pragma once
 
 #include <occ/core/linear_algebra.h>
 
diff --git a/include/occ/elastic_fit/monkhorst_pack.h b/include/occ/elastic_fit/monkhorst_pack.h
index b6fc182b2..954f05c34 100644
--- a/include/occ/elastic_fit/monkhorst_pack.h
+++ b/include/occ/elastic_fit/monkhorst_pack.h
@@ -1,3 +1,4 @@
+#pragma once
 #include <occ/core/linear_algebra.h>
 
 namespace occ::elastic_fit {
diff --git a/include/occ/geometry/index_cache.h b/include/occ/geometry/index_cache.h
index 128f99b6d..7c900bd7a 100644
--- a/include/occ/geometry/index_cache.h
+++ b/include/occ/geometry/index_cache.h
@@ -1,8 +1,8 @@
+#pragma once
 #include <Eigen/Core>
 #include <array>
 #include <cstddef>
 #include <cstdint>
-#include <vector>
 
 namespace occ::geometry {
 
diff --git a/include/occ/isosurface/point_functors.h b/include/occ/isosurface/point_functors.h
index 837c2d777..762d5ab8e 100644
--- a/include/occ/isosurface/point_functors.h
+++ b/include/occ/isosurface/point_functors.h
@@ -62,8 +62,8 @@ struct PromolDensityFunctor {
   std::vector<pfimpl::AtomInterpolator> atom_interpolators;
 };
 
-struct ElectronDensityFunctor {
-  ElectronDensityFunctor(const Wavefunction &wfn,
+struct Point_ElectronDensityFunctor {
+  Point_ElectronDensityFunctor(const Wavefunction &wfn,
                          SpinConstraint spin = SpinConstraint::Total);
   void operator()(Eigen::Ref<const Mat3N> points, Eigen::Ref<Vec> dest);
 
@@ -72,13 +72,13 @@ struct ElectronDensityFunctor {
   int mo_index{-1};
 };
 
-struct DeformationDensityFunctor {
-  DeformationDensityFunctor(const Wavefunction &wfn,
+struct Point_DeformationDensityFunctor {
+  Point_DeformationDensityFunctor(const Wavefunction &wfn,
                             SpinConstraint = SpinConstraint::Total);
   void operator()(Eigen::Ref<const Mat3N> points, Eigen::Ref<Vec> dest);
 
   PromolDensityFunctor pro_func;
-  ElectronDensityFunctor rho_func;
+  Point_ElectronDensityFunctor rho_func;
 };
 
 struct XCDensityFunctor {
diff --git a/include/occ/qm/merge.h b/include/occ/qm/merge.h
index 9d1e4e16c..7f8d123b5 100644
--- a/include/occ/qm/merge.h
+++ b/include/occ/qm/merge.h
@@ -1,3 +1,4 @@
+#pragma once
 #include <occ/core/linear_algebra.h>
 #include <occ/qm/shell.h>
 #include <vector>
diff --git a/src/3rdparty/CMakeLists.txt b/src/3rdparty/CMakeLists.txt
index 432f69eb9..5fa22a76c 100644
--- a/src/3rdparty/CMakeLists.txt
+++ b/src/3rdparty/CMakeLists.txt
@@ -16,6 +16,9 @@ target_link_libraries(_subprocess
     Threads::Threads
 )
 
+# Disable Unity Build for ONLY this target
+set_target_properties(_subprocess PROPERTIES UNITY_BUILD OFF)
+
 target_compile_features(_subprocess PUBLIC cxx_std_20)
 
 set(OCC_3RDPARTY_SUBPROCESS_INCLUDE_DIR
diff --git a/src/core/CMakeLists.txt b/src/core/CMakeLists.txt
index 7b7916238..6c43d1f4b 100644
--- a/src/core/CMakeLists.txt
+++ b/src/core/CMakeLists.txt
@@ -32,6 +32,12 @@ add_library(occ_core
     ${OCC_CORE_INCLUDE_FILES}
 )
 
+set_source_files_properties(
+    "${CMAKE_CURRENT_SOURCE_DIR}/molecular_axis.cpp"
+    PROPERTIES
+    SKIP_UNITY_BUILD_INCLUSION ON
+)
+
 if("${USE_SYSTEM_BLAS}")
     target_link_libraries(occ_core
 	PUBLIC
diff --git a/src/core/molecular_axis.cpp b/src/core/molecular_axis.cpp
index 7b5146500..9df8b52ad 100644
--- a/src/core/molecular_axis.cpp
+++ b/src/core/molecular_axis.cpp
@@ -7,6 +7,7 @@
 #include <Eigen/SVD>
 #include <Eigen/Eigenvalues>
 
+
 namespace occ::core {
 
 MolecularAxisCalculator::MolecularAxisCalculator(const occ::qm::Wavefunction& wfn) 
diff --git a/src/dma/linear_multipole_calculator.cpp b/src/dma/linear_multipole_calculator.cpp
index 3eefc9ad3..c05939fe6 100644
--- a/src/dma/linear_multipole_calculator.cpp
+++ b/src/dma/linear_multipole_calculator.cpp
@@ -1,3 +1,4 @@
+#pragma once
 #include <cmath>
 #include <occ/core/log.h>
 #include <occ/dma/add_qlm.h>
diff --git a/src/dma/multipole_calculator.cpp b/src/dma/multipole_calculator.cpp
index d010f187c..2d3382805 100644
--- a/src/dma/multipole_calculator.cpp
+++ b/src/dma/multipole_calculator.cpp
@@ -1,3 +1,4 @@
+#pragma once
 #include <occ/core/log.h>
 #include <occ/core/parallel.h>
 #include <occ/dft/molecular_grid.h>
@@ -9,7 +10,7 @@
 
 namespace occ::dma {
 
-inline double get_normalization_factor(int l, int m, int n) {
+inline double multipole_get_normalization_factor(int l, int m, int n) {
   int angular_momenta = l + m + n;
   if (angular_momenta == 2 && ((l == 1) || (m == 1) || (n == 1))) {
     return std::sqrt(3.0);
@@ -383,12 +384,12 @@ void MultipoleCalculator::setup_normalized_density_matrix() {
       int bf_i_idx = 0;
       gto::iterate_over_shell<true>(
           [&](int i1, int j1, int k1, int ll1) {
-            double norm_i = get_normalization_factor(i1, j1, k1);
+            double norm_i = multipole_get_normalization_factor(i1, j1, k1);
 
             int bf_j_idx = 0;
             gto::iterate_over_shell<true>(
                 [&](int i2, int j2, int k2, int ll2) {
-                  double norm_j = get_normalization_factor(i2, j2, k2);
+                  double norm_j = multipole_get_normalization_factor(i2, j2, k2);
 
                   m_normalized_density(first_bf[i_shell_idx] + bf_i_idx,
                                        first_bf[j_shell_idx] + bf_j_idx) *=
diff --git a/src/elastic_fit/CMakeLists.txt b/src/elastic_fit/CMakeLists.txt
index 7e9106ee8..579d4ca35 100644
--- a/src/elastic_fit/CMakeLists.txt
+++ b/src/elastic_fit/CMakeLists.txt
@@ -18,3 +18,4 @@ target_include_directories(occ_elastic_fit PUBLIC
 )
 
 target_compile_features(occ_elastic_fit PUBLIC cxx_std_20)
+
diff --git a/src/elastic_fit/monkhorst_pack.cpp b/src/elastic_fit/monkhorst_pack.cpp
index 81c321eb7..9f3a0825a 100644
--- a/src/elastic_fit/monkhorst_pack.cpp
+++ b/src/elastic_fit/monkhorst_pack.cpp
@@ -1,3 +1,4 @@
+#pragma once
 #include <occ/elastic_fit/monkhorst_pack.h>
 
 namespace occ::elastic_fit {}
diff --git a/src/elastic_fit/pes.cpp b/src/elastic_fit/pes.cpp
index 498a7836b..5c4e39569 100644
--- a/src/elastic_fit/pes.cpp
+++ b/src/elastic_fit/pes.cpp
@@ -1,6 +1,7 @@
 #include <occ/core/constants.h>
 #include <occ/elastic_fit/monkhorst_pack.h>
 #include <occ/elastic_fit/pes.h>
+#include <iomanip>
 
 namespace occ::elastic_fit {
 
diff --git a/src/io/orca_json.cpp b/src/io/orca_json.cpp
index ced923a54..03d54b49e 100644
--- a/src/io/orca_json.cpp
+++ b/src/io/orca_json.cpp
@@ -7,7 +7,7 @@
 
 namespace occ::io {
 
-inline int fix_orca_phase_convention(int l, int m) {
+inline int orca_fix_orca_phase_convention(int l, int m) {
   if (l == 3 && std::abs(m) == 3) {
     // c0 c1 s1 c2 s2 c3 s3
     // +  +  +  +  +  -  -
@@ -51,7 +51,7 @@ Mat convert_mo_coefficients_from_orca_convention(const occ::qm::AOBasis &basis,
       auto func = [&](int am, int m) {
         int their_idx = occ::gto::shell_index_spherical<order>(am, m);
         int sign = 1;
-        sign = fix_orca_phase_convention(am, m);
+        sign = orca_fix_orca_phase_convention(am, m);
         result.row(bf_first + idx) = sign * mo.row(bf_first + their_idx);
         occ::log::debug("Swapping (l={}): {} <-> {}", l, idx, their_idx);
         idx++;
diff --git a/src/isosurface/point_functors.cpp b/src/isosurface/point_functors.cpp
index a99551df8..07fb950b1 100644
--- a/src/isosurface/point_functors.cpp
+++ b/src/isosurface/point_functors.cpp
@@ -108,11 +108,11 @@ void PromolDensityFunctor::operator()(Eigen::Ref<const Mat3N> points,
   }
 }
 
-ElectronDensityFunctor::ElectronDensityFunctor(const Wavefunction &w,
+Point_ElectronDensityFunctor::Point_ElectronDensityFunctor(const Wavefunction &w,
                                                SpinConstraint s)
     : wfn(w), spin(s) {}
 
-void ElectronDensityFunctor::operator()(Eigen::Ref<const Mat3N> points,
+void Point_ElectronDensityFunctor::operator()(Eigen::Ref<const Mat3N> points,
                                         Eigen::Ref<Vec> dest) {
 
   constexpr auto R = qm::SpinorbitalKind::Restricted;
@@ -155,11 +155,11 @@ void ElectronDensityFunctor::operator()(Eigen::Ref<const Mat3N> points,
   }
 }
 
-DeformationDensityFunctor::DeformationDensityFunctor(const Wavefunction &wfn,
+Point_DeformationDensityFunctor::Point_DeformationDensityFunctor(const Wavefunction &wfn,
                                                      SpinConstraint spin)
     : pro_func(wfn.atoms), rho_func(wfn, spin) {}
 
-void DeformationDensityFunctor::operator()(Eigen::Ref<const Mat3N> points,
+void Point_DeformationDensityFunctor::operator()(Eigen::Ref<const Mat3N> points,
                                            Eigen::Ref<Vec> dest) {
   Vec tmp = Vec::Zero(dest.rows(), dest.cols());
   rho_func(points, dest);
diff --git a/src/isosurface/volume_calculator.cpp b/src/isosurface/volume_calculator.cpp
index e227b6683..89e7589d4 100644
--- a/src/isosurface/volume_calculator.cpp
+++ b/src/isosurface/volume_calculator.cpp
@@ -319,7 +319,7 @@ void VolumeCalculator::setup_grid_parameters(VolumeData& volume, const VolumeGen
             case VolumePropertyKind::ElectronDensityAlpha: 
             case VolumePropertyKind::ElectronDensityBeta: {
                 if (m_wavefunction.has_value()) {
-                    ElectronDensityFunctor func(m_wavefunction.value());
+                    Point_ElectronDensityFunctor func(m_wavefunction.value());
                     func.mo_index = params.mo_number;
                     if (params.property == VolumePropertyKind::ElectronDensityAlpha) {
                         func.spin = SpinConstraint::Alpha;
@@ -349,7 +349,7 @@ void VolumeCalculator::setup_grid_parameters(VolumeData& volume, const VolumeGen
             }
             case VolumePropertyKind::DeformationDensity: {
                 if (m_wavefunction.has_value()) {
-                    DeformationDensityFunctor func(m_wavefunction.value());
+                    Point_DeformationDensityFunctor func(m_wavefunction.value());
                     apply_adaptive_bounds(func, params, atoms, volume);
                 }
                 break;
@@ -445,20 +445,20 @@ void VolumeCalculator::fill_volume_data(VolumeData& volume, const VolumeGenerati
     
     switch (params.property) {
         case VolumePropertyKind::ElectronDensity: {
-            ElectronDensityFunctor func(m_wavefunction.value());
+            Point_ElectronDensityFunctor func(m_wavefunction.value());
             func.mo_index = params.mo_number;
             func(points, values);
             break;
         }
         case VolumePropertyKind::ElectronDensityAlpha: {
-            ElectronDensityFunctor func(m_wavefunction.value());
+            Point_ElectronDensityFunctor func(m_wavefunction.value());
             func.spin = SpinConstraint::Alpha;
             func.mo_index = params.mo_number;
             func(points, values);
             break;
         }
         case VolumePropertyKind::ElectronDensityBeta: {
-            ElectronDensityFunctor func(m_wavefunction.value());
+            Point_ElectronDensityFunctor func(m_wavefunction.value());
             func.spin = SpinConstraint::Beta;
             func.mo_index = params.mo_number;
             func(points, values);
@@ -481,7 +481,7 @@ void VolumeCalculator::fill_volume_data(VolumeData& volume, const VolumeGenerati
             break;
         }
         case VolumePropertyKind::DeformationDensity: {
-            DeformationDensityFunctor func(m_wavefunction.value());
+            Point_DeformationDensityFunctor func(m_wavefunction.value());
             func(points, values);
             break;
         }
@@ -550,20 +550,20 @@ Vec VolumeCalculator::evaluate_at_points(const Mat3N& points, const VolumeGenera
     
     switch (params.property) {
         case VolumePropertyKind::ElectronDensity: {
-            ElectronDensityFunctor func(m_wavefunction.value());
+            Point_ElectronDensityFunctor func(m_wavefunction.value());
             func.mo_index = params.mo_number;
             func(points, result);
             break;
         }
         case VolumePropertyKind::ElectronDensityAlpha: {
-            ElectronDensityFunctor func(m_wavefunction.value());
+            Point_ElectronDensityFunctor func(m_wavefunction.value());
             func.spin = SpinConstraint::Alpha;
             func.mo_index = params.mo_number;
             func(points, result);
             break;
         }
         case VolumePropertyKind::ElectronDensityBeta: {
-            ElectronDensityFunctor func(m_wavefunction.value());
+            Point_ElectronDensityFunctor func(m_wavefunction.value());
             func.spin = SpinConstraint::Beta;
             func.mo_index = params.mo_number;
             func(points, result);
@@ -586,7 +586,7 @@ Vec VolumeCalculator::evaluate_at_points(const Mat3N& points, const VolumeGenera
             break;
         }
         case VolumePropertyKind::DeformationDensity: {
-            DeformationDensityFunctor func(m_wavefunction.value());
+            Point_DeformationDensityFunctor func(m_wavefunction.value());
             func(points, result);
             break;
         }
diff --git a/src/main/occ_cube.cpp b/src/main/occ_cube.cpp
index 765a121b9..4a7c67e84 100644
--- a/src/main/occ_cube.cpp
+++ b/src/main/occ_cube.cpp
@@ -17,11 +17,11 @@ using occ::core::Element;
 using occ::core::Molecule;
 using occ::io::Cube;
 using occ::qm::Wavefunction;
-using occ::isosurface::ElectronDensityFunctor;
+using occ::isosurface::Point_ElectronDensityFunctor;
 using occ::isosurface::EspFunctor;
 using occ::isosurface::EEQEspFunctor;
 using occ::isosurface::PromolDensityFunctor;
-using occ::isosurface::DeformationDensityFunctor;
+using occ::isosurface::Point_DeformationDensityFunctor;
 using occ::isosurface::XCDensityFunctor;
 using occ::isosurface::SpinConstraint;
 
@@ -216,24 +216,24 @@ void evaluate_custom_points(const Wavefunction &wfn, CubeConfig const &config,
     func(points, data);
   } else if (config.property == "deformation_density") {
     require_wfn(config, have_wfn);
-    DeformationDensityFunctor func(wfn);
+    Point_DeformationDensityFunctor func(wfn);
     func(points, data);
   } else if (config.property == "rho" ||
              config.property == "electron_density" ||
              config.property == "density") {
     require_wfn(config, have_wfn);
-    ElectronDensityFunctor func(wfn);
+    Point_ElectronDensityFunctor func(wfn);
     func.mo_index = config.mo_number;
     func(points, data);
   } else if (config.property == "rho_alpha") {
     require_wfn(config, have_wfn);
-    ElectronDensityFunctor func(wfn);
+    Point_ElectronDensityFunctor func(wfn);
     func.spin = SpinConstraint::Alpha;
     func.mo_index = config.mo_number;
     func(points, data);
   } else if (config.property == "rho_beta") {
     require_wfn(config, have_wfn);
-    ElectronDensityFunctor func(wfn);
+    Point_ElectronDensityFunctor func(wfn);
     func.spin = SpinConstraint::Beta;
     func.mo_index = config.mo_number;
     func(points, data);
diff --git a/src/main/occ_dimers.cpp b/src/main/occ_dimers.cpp
index a4a58c2fa..f0b19b141 100644
--- a/src/main/occ_dimers.cpp
+++ b/src/main/occ_dimers.cpp
@@ -10,7 +10,7 @@
 namespace fs = std::filesystem;
 using occ::crystal::Crystal;
 
-inline Crystal read_crystal(const std::string &filename) {
+inline Crystal dimer_read_crystal(const std::string &filename) {
   occ::io::CifParser parser;
   return parser.parse_crystal_from_file(filename).value();
 }
@@ -40,7 +40,7 @@ void run_dimers_subcommand(const DimerGenerationSettings &settings) {
   std::string filename = settings.crystal_filename;
   std::string basename = fs::path(filename).stem().string();
 
-  Crystal c = read_crystal(filename);
+  Crystal c = dimer_read_crystal(filename);
   occ::log::info("Loaded crystal from {}", filename);
   auto molecules = c.symmetry_unique_molecules();
   auto uc_molecules = c.unit_cell_molecules();
diff --git a/src/qm/detail/four_center_kernels.h b/src/qm/detail/four_center_kernels.h
index 8c8e01bcd..d9572663b 100644
--- a/src/qm/detail/four_center_kernels.h
+++ b/src/qm/detail/four_center_kernels.h
@@ -2,7 +2,6 @@
 #include "kernel_traits.h"
 
 #include "jk.h"
-#include <mutex>
 #include <occ/core/parallel.h>
 #include <occ/core/timings.h>
 #include <occ/qm/integral_engine.h>
diff --git a/src/qm/detail/gradient_kernels.h b/src/qm/detail/gradient_kernels.h
index 7e6a05e98..cc060c247 100644
--- a/src/qm/detail/gradient_kernels.h
+++ b/src/qm/detail/gradient_kernels.h
@@ -186,7 +186,7 @@ four_center_inner_loop(Func &store,
 }
 
 template <Op op, ShellKind kind, typename Lambda>
-void evaluate_four_center_tbb(Lambda &f, IntEnv &env, const AOBasis &basis,
+void gradient_evaluate_four_center_tbb(Lambda &f, IntEnv &env, const AOBasis &basis,
                               const ShellPairList &shellpairs,
                               const Mat &Dnorm = Mat(),
                               const Mat &Schwarz = Mat(),
diff --git a/tests/CMakeLists.txt b/tests/CMakeLists.txt
index 69b6edc55..bd9cfb85e 100644
--- a/tests/CMakeLists.txt
+++ b/tests/CMakeLists.txt
@@ -4,6 +4,29 @@ CPMAddPackage(
     GIT_TAG v3.5.2
 )
 
+set(CMAKE_UNITY_BUILD OFF)
+
+
+#Use ccache to speed up rebuilds
+find_program(CCACHE_PROGRAM ccache)
+if(CCACHE_PROGRAM)
+    message(STATUS "Found ccache in ${CCACHE_PROGRAM}")
+    set(CMAKE_C_COMPILER_LAUNCHER "${CCACHE_PROGRAM}")
+    set(CMAKE_CXX_COMPILER_LAUNCHER "${CCACHE_PROGRAM}")
+else()
+    message(WARNING "ccache not found, compiling without it")  
+endif()
+
+#Use lld as faster alternative to ld
+find_program(LLD_PROGRAM lld)
+if(LLD_PROGRAM)
+    message(STATUS "Using lld linker at ${LLD_PROGRAM}")
+    set(CMAKE_LINKER "${LLD_PROGRAM}")
+else()
+    message(WARNING "lld linker not found, using default linker")
+endif()
+
+
 list(APPEND CMAKE_MODULE_PATH "${catch_SOURCE_DIR}/extras")
 include(CTest)
 include(Catch)

From a24e08f430bce6a236a39699acdd14d06017eb26 Mon Sep 17 00:00:00 2001
From: PanagiotisAthanasiadis <tetarti14@rocketmail.com>
Date: Mon, 15 Dec 2025 14:38:20 +0200
Subject: [PATCH 18/20] removed temp

---
 temp.cpp | 0
 1 file changed, 0 insertions(+), 0 deletions(-)
 delete mode 100644 temp.cpp

diff --git a/temp.cpp b/temp.cpp
deleted file mode 100644
index e69de29bb..000000000

From 6ca1d062274eee8a372f087fd50053b0c070c623 Mon Sep 17 00:00:00 2001
From: Peter Spackman <peterspackman@fastmail.com>
Date: Tue, 13 Jan 2026 09:09:23 +0800
Subject: [PATCH 19/20] Fix gradient bug, clean up build acceleration options

---
 CMakeLists.txt                   | 49 ++++++++++++++++++--------------
 src/qm/integral_engine_grad1.cpp |  4 +--
 2 files changed, 30 insertions(+), 23 deletions(-)

diff --git a/CMakeLists.txt b/CMakeLists.txt
index cc0613d75..41bb1cdd5 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -19,35 +19,42 @@ endif()
 set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake)
 
 if(SKBUILD)
-  set(WITH_PYTHON_BINDINGS ON)
+    set(WITH_PYTHON_BINDINGS ON)
 endif()
 
-#Use ccache to speed up rebuilds
-find_program(CCACHE_PROGRAM ccache)
-if(CCACHE_PROGRAM)
-    message(STATUS "Found ccache in ${CCACHE_PROGRAM}")
-    set(CMAKE_C_COMPILER_LAUNCHER "${CCACHE_PROGRAM}")
-    set(CMAKE_CXX_COMPILER_LAUNCHER "${CCACHE_PROGRAM}")
-else()
-    message(WARNING "ccache not found, compiling without it")  
-endif()
+# Build acceleration options
+option(WITH_CCACHE "Use ccache for faster clean rebuilds (if available)" ON)
+option(WITH_UNITY_BUILD "Enable unity builds (faster clean builds, slower incremental)" OFF)
 
-#Use lld as faster alternative to ld
-find_program(LLD_PROGRAM lld)
-if(LLD_PROGRAM)
-    message(STATUS "Using lld linker at ${LLD_PROGRAM}")
-    set(CMAKE_LINKER "${LLD_PROGRAM}")
+# lld is faster on Linux but incompatible with Apple clang on macOS
+if(NOT APPLE)
+    option(WITH_LLD "Use lld linker for faster linking (if available)" ON)
 else()
-    message(WARNING "lld linker not found, using default linker")
+    option(WITH_LLD "Use lld linker for faster linking (if available)" OFF)
 endif()
 
+if(WITH_CCACHE)
+    find_program(CCACHE_PROGRAM ccache)
+    if(CCACHE_PROGRAM)
+        message(STATUS "Using ccache: ${CCACHE_PROGRAM}")
+        set(CMAKE_C_COMPILER_LAUNCHER "${CCACHE_PROGRAM}")
+        set(CMAKE_CXX_COMPILER_LAUNCHER "${CCACHE_PROGRAM}")
+    endif()
+endif()
 
-#Debug flags 
-set(CMAKE_CXX_FLAGS_DEBUG "-g -ftime-trace")
+if(WITH_LLD)
+    find_program(LLD_PROGRAM lld)
+    if(LLD_PROGRAM)
+        message(STATUS "Using lld linker: ${LLD_PROGRAM}")
+        add_link_options("-fuse-ld=lld")
+    endif()
+endif()
 
-#Testing unity builds 
-set(CMAKE_UNITY_BUILD ON)
-set(PROPERTIES UNITY_BUILD_BATCH_SIZE 8)
+if(WITH_UNITY_BUILD)
+    message(STATUS "Unity builds enabled")
+    set(CMAKE_UNITY_BUILD ON)
+    set(CMAKE_UNITY_BUILD_BATCH_SIZE 8)
+endif()
 
 if(CMAKE_PROJECT_NAME STREQUAL PROJECT_NAME)
     include(CTest)
diff --git a/src/qm/integral_engine_grad1.cpp b/src/qm/integral_engine_grad1.cpp
index fa64a1dcd..5eca23259 100644
--- a/src/qm/integral_engine_grad1.cpp
+++ b/src/qm/integral_engine_grad1.cpp
@@ -232,7 +232,7 @@ coulomb_kernel_grad(cint::IntegralEnvironment &env, const AOBasis &basis,
   };
 
   occ::timing::start(occ::timing::category::fock);
-  detail::evaluate_four_center_tbb<op, kind>(
+  detail::gradient_evaluate_four_center_tbb<op, kind>(
       f, env, basis, shellpairs, Dnorm, Schwarz, precision);
   occ::timing::stop(occ::timing::category::fock);
 
@@ -337,7 +337,7 @@ JKTriple coulomb_exchange_kernel_grad(IntEnv &env, const AOBasis &basis,
   };
 
   occ::timing::start(occ::timing::category::fock);
-  detail::evaluate_four_center_tbb<op, kind>(
+  detail::gradient_evaluate_four_center_tbb<op, kind>(
       f, env, basis, shellpairs, Dnorm, Schwarz, precision);
   occ::timing::stop(occ::timing::category::fock);
 

From 4ec8c863381d45dbc65a0d4502615bbfd8ea3523 Mon Sep 17 00:00:00 2001
From: Peter Spackman <peterspackman@fastmail.com>
Date: Tue, 13 Jan 2026 09:30:13 +0800
Subject: [PATCH 20/20] Remove accidental test file

---
 test commit | 1 -
 1 file changed, 1 deletion(-)
 delete mode 100644 test commit

diff --git a/test commit b/test commit
deleted file mode 100644
index 9059ffcb5..000000000
--- a/test commit	
+++ /dev/null
@@ -1 +0,0 @@
-test commit  on branch 
\ No newline at end of file