:Revert "F_SQRT"

This reverts commit 696e522b.

include/tadah/models/descriptors/dm/dm_func.h

@@ -8,26 +8,13 @@
 
 class F_Base {
 public:
-  /**
-   * @brief Calculates the embedding function value.
-   * @param rho Electron density.
-   * @param p Index for model parameters.
-   * @return Function value F(rho).
-   */
-  virtual double calc_F(double rho, size_t p) = 0;
-
-  /**
-   * @brief Calculates the first derivative of the embedding function.
-   * @param rho Electron density.
-   * @param p Index for model parameters.
-   * @return Derivative dF/d(rho).
-   */
-  virtual double calc_dF(double rho, size_t p) = 0;
+  virtual double calc_F(double rho, size_t c)=0;
+  virtual double calc_dF(double rho, size_t c)=0;
 };
 
 /**
  * @class F_RLR
- * @brief Implements an embedding function of the form: \f$ s \rho \log(c \rho) \f$
+ * @brief Implements an embedding function of the form: \f$ s x \log(c x) \f$
  *
  * This class supports embedding functions characterized by two main parameters:
  * - **SEMBFUNC**: Controls the depth, \f$ s \f$, of the embedding function.
@@ -45,61 +32,10 @@ private:
 public:
   F_RLR(Config &conf);
   F_RLR();
-  double calc_F(double rho,size_t p) override;
-  double calc_dF(double rho,size_t p) override;
+  double calc_F(double rho,size_t c);
+  double calc_dF(double rho,size_t c);
   //~F_RLR() {
   // Do not delete config!
   //}
 };
-
-/**
- * @class F_SQRT
- * @brief Implements \f$ s \sqrt(\rho) \f$.
- *
- * Optional parameter:
- * - **SEMBFUNC**: Controls the strength, \f$ s \f$, of the embedding function.
- *   If no; value is provided, the default is 1.
- *  
- */
-class F_SQRT : public F_Base {
-private:
-  Config *config = nullptr; ///< Configuration object (not owned by this class).
-  v_type sgrid;             ///< Controls depth or scaling factor.
-
-public:
-  /**
-   * @brief Constructs F_SQRT from a Config object.
-   * @param conf Reference to a Config instance.
-   *
-   * The constructor extracts or initializes relevant parameter for the model from
-   * the provided configuration.
-   */
-  F_SQRT(Config &conf);
-
-  /**
-   * @brief Default constructor for F_SQRT.
-   *
-   * This version does not initialize from a Config object. Users must
-   * manually set sgrid if this constructor is used.
-   */
-  F_SQRT();
-
-  /**
-   * @brief Calculates the embedding function value using a square-root dependence.
-   * @param rho Electron density.
-   * @param p Index for model parameters. Here p=0
-   * @return Embedding function value \f$ F(\rho) = s_{p} \sqrt{ c_{p} \rho } \f$.
-   */
-  double calc_F(double rho, size_t p) override;
-
-  /**
-   * @brief Calculates the derivative of the square-root embedding function.
-   * @param rho Electron density.
-   * @param p Index for model parameters. Here p=0
-   * @return First derivative \f$ dF/d\rho = \frac{s_{p} \, {2 \sqrt{\rho}} \f$.
-   */
-  double calc_dF(double rho, size_t p) override;
-};
-
-
 #endif

src/dm_func.cpp

@@ -12,45 +12,15 @@ F_RLR::F_RLR(Config &conf):
 }
 F_RLR::F_RLR():
   config(nullptr)
-{}
-double F_RLR::calc_F(double rho,size_t p) {
-  if (rho>0)
-    return sgrid[p]*rho*log(cgrid[p]*rho);
-  return 0;
-}
-double F_RLR::calc_dF(double rho,size_t p) {
-  if (rho>0)
-    return sgrid[p]*(log(cgrid[p]*rho)+1);
-  return sgrid[p];
-}
-
-//////////////////////////
-// F_SQRT
-F_SQRT::F_SQRT(Config &conf):
-  config(&conf)
 {
-  if (!config->get<bool>("INITMB"))
-    return;
-  if (config->exist("SEMBFUNC")) {
-    D_Base::get_grid(*config, "SEMBFUNC", sgrid);
-  } else {
-    sgrid.resize(1);
-    sgrid[0] = 1.0;
-  }
 }
-F_SQRT::F_SQRT():
-  config(nullptr)
-{
-  sgrid.resize(1);
-  sgrid[0] = 1.0;
-}
-double F_SQRT::calc_F(double rho,size_t p) {
+double F_RLR::calc_F(double rho,size_t c) {
   if (rho>0)
-    return sgrid[p]*std::sqrt(rho);
+    return sgrid[c]*rho*log(cgrid[c]*rho);
   return 0;
 }
-double F_SQRT::calc_dF(double rho,size_t p) {
+double F_RLR::calc_dF(double rho,size_t c) {
   if (rho>0)
-    return 0.5*sgrid[p]/(std::sqrt(rho));
-  return 0;
+    return sgrid[c]*(log(cgrid[c]*rho)+1);
+  return sgrid[c];
 }

tests/test_dm_func.cpp

-#include "catch2/catch.hpp"
-#include <tadah/models/descriptors/dm/dm_func.h>
-
-#include <cmath>
-#include <cassert>
-
-/**
- * @test Checks F_RLR behavior with a simple configuration.
- * Ensures no NaN is returned and verifies plausibility of results.
- */
-TEST_CASE("F_RLR: Basic Function and Derivative", "[F_RLR]")
-{
-  // Reason: "INITMB=true" triggers parameter grid load in F_RLR constructor
-  Config c;
-  c.remove("INITMB");
-  c.add("INITMB", "true");
-  c.add("SEMBFUNC", 0.2);
-  c.add("CEMBFUNC", 0.3);
-
-  F_RLR rlr(c);
-
-  double rho = 2.0;
-  size_t p = 0; // Single parameter index
-  double valF = rlr.calc_F(rho, p);
-  double valdF = rlr.calc_dF(rho, p);
-
-  // Reason: Checking for no NaN or inf
-  REQUIRE_FALSE(std::isnan(valF));
-  REQUIRE_FALSE(std::isinf(valF));
-  REQUIRE_FALSE(std::isnan(valdF));
-  REQUIRE_FALSE(std::isinf(valdF));
-
-  // Basic range checks for sanity (not strict correctness)
-  REQUIRE(valF != 0.0);
-  REQUIRE(valdF != 0.0);
-}
-
-/**
- * @test Checks F_SQRT behavior with a simple configuration.
- * Ensures no NaN is returned and verifies plausibility of results.
- */
-TEST_CASE("F_SQRT: Basic Function and Derivative", "[F_SQRT]")
-{
-  // Reason: "INITMB=true" triggers sgrid load in F_SQRT constructor
-  Config c;
-  c.remove("INITMB");
-  c.add("INITMB", "true");
-  c.add("SEMBFUNC", 0.2);
-
-  F_SQRT sqrt_func(c);
-
-  double rho = 4.0;
-  size_t p = 0; // Single parameter index
-  double valF = sqrt_func.calc_F(rho, p);
-  double valdF = sqrt_func.calc_dF(rho, p);
-
-  // Reason: Checking for no NaN or inf
-  REQUIRE_FALSE(std::isnan(valF));
-  REQUIRE_FALSE(std::isinf(valF));
-  REQUIRE_FALSE(std::isnan(valdF));
-  REQUIRE_FALSE(std::isinf(valdF));
-
-  // Basic numeric checks
-  // s = 0.2, sqrt(4.0) = 2.0, so expected = 0.4 (ideal, ignoring round-off)
-  REQUIRE(valF == Approx(0.4).margin(1e-12));
-
-  // Derivative: 0.5*s / sqrt(rho) => 0.5*0.2/2.0 = 0.05
-  REQUIRE(valdF == Approx(0.05).margin(1e-12));
-}