Merge pull request #11 from libefp2/qchem

changes from qchem devel incorporated

Author: slipchenko

src/efp.c

@@ -1076,6 +1076,8 @@ efp_prepare(struct efp *efp)
 
 	efp->indip = (vec_t *)calloc(efp->n_polarizable_pts, sizeof(vec_t));
 	efp->indipconj = (vec_t *)calloc(efp->n_polarizable_pts, sizeof(vec_t));
+    efp->indip_old = (vec_t *)calloc(efp->n_polarizable_pts, sizeof(vec_t));
+    efp->indipconj_old = (vec_t *)calloc(efp->n_polarizable_pts, sizeof(vec_t));
 	efp->grad = (six_t *)calloc(efp->n_frag, sizeof(six_t));
 	efp->skiplist = (char *)calloc(efp->n_frag * efp->n_frag, 1);
 	efp->pair_energies = (struct efp_energy *)calloc(efp->n_frag, sizeof(struct efp_energy));
@@ -1141,6 +1143,20 @@ efp_get_wavefunction_dependent_energy(struct efp *efp, double *energy)
 	return efp_compute_pol_energy(efp, energy);
 }
 
+EFP_EXPORT enum efp_result
+efp_get_wavefunction_dependent_energy_correction(struct efp *efp, double *energy)
+{
+    assert(efp);
+    assert(energy);
+
+    if (!(efp->opts.terms & EFP_TERM_POL) &&
+        !(efp->opts.terms & EFP_TERM_AI_POL)) {
+        *energy = 0.0;
+        return EFP_RESULT_SUCCESS;
+    }
+    return efp_compute_pol_correction(efp, energy);
+}
+
 EFP_EXPORT enum efp_result
 efp_compute(struct efp *efp, int do_gradient)
 {
@@ -1421,6 +1437,26 @@ efp_get_induced_dipole_conj_values(struct efp *efp, double *dip)
 	return EFP_RESULT_SUCCESS;
 }
 
+EFP_EXPORT enum efp_result
+efp_get_old_induced_dipole_values(struct efp *efp, double *dip)
+{
+    assert(efp);
+    assert(dip);
+
+    memcpy(dip, efp->indip_old, efp->n_polarizable_pts * sizeof(vec_t));
+    return EFP_RESULT_SUCCESS;
+}
+
+EFP_EXPORT enum efp_result
+efp_get_old_induced_dipole_conj_values(struct efp *efp, double *dip)
+{
+    assert(efp);
+    assert(dip);
+
+    memcpy(dip, efp->indipconj_old, efp->n_polarizable_pts * sizeof(vec_t));
+    return EFP_RESULT_SUCCESS;
+}
+
 EFP_EXPORT enum efp_result
 efp_get_lmo_count(struct efp *efp, size_t frag_idx, size_t *n_lmo)
 {
@@ -1489,6 +1525,8 @@ efp_shutdown(struct efp *efp)
 	free(efp->ptc_grad);
 	free(efp->indip);
 	free(efp->indipconj);
+    free(efp->indip_old);
+    free(efp->indipconj_old);
 	free(efp->ai_orbital_energies);
 	free(efp->ai_dipole_integrals);
 	free(efp->skiplist);

src/efp.h

@@ -178,6 +178,9 @@ struct efp_energy {
 	 * EFP/EFP electrostatic energy. */
 	double electrostatic;
 	/**
+	 * AI/EFP electrostatic energy. */
+ 	double ai_electrostatic;
+ 	/**
 	 * Charge penetration energy from overlap-based electrostatic
 	 * damping. Zero if overlap-based damping is turned off. */
 	double charge_penetration;
@@ -189,6 +192,15 @@ struct efp_energy {
 	 * self-consistently so it can't be separated into EFP/EFP and AI/EFP
 	 * parts. */
 	double polarization;
+	/**
+	 * Separate storage for polarization corresponding to the excited/correlated state
+	 * (relevant for excited state QM/EFP calculations).
+	 */
+	double exs_polarization;
+	/**
+	 * Polarization energy storage for pairwise AI/EFP analysis.
+	 * Not used in "normal" code	 */
+	double ai_polarization;
 	/**
 	 * EFP/EFP dispersion energy. */
 	double dispersion;
@@ -682,6 +694,15 @@ enum efp_result efp_set_dipole_integrals(struct efp *efp, size_t n_core,
 enum efp_result efp_get_wavefunction_dependent_energy(struct efp *efp,
     double *energy);
 
+/**
+ * Computes excitation energy correction.
+ * @param[in] efp The efp structure.
+ * @param[out] energy Excitation energy correction.
+ * @return ::EFP_RESULT_SUCCESS on success or error code otherwise.
+ */
+enum efp_result efp_get_wavefunction_dependent_energy_correction(struct efp *efp,
+        double *energy);
+
 /**
  * Perform the EFP computation.
  *
@@ -864,6 +885,24 @@ enum efp_result efp_get_induced_dipole_values(struct efp *efp, double *dip);
 enum efp_result efp_get_induced_dipole_conj_values(struct efp *efp,
     double *dip);
 
+/**
+ * Analogues to efp_get_induced_dipole_values but returnes "old" i.e. ground state induced dipoles
+ * @param efp The efp structure.
+ * @param dip Array where induced dipoles will be stored. The size of the
+ * array must be at least [3 * \p n_dip] elements.
+ * @return ::EFP_RESULT_SUCCESS on success or error code otherwise.
+ */
+enum efp_result efp_get_old_induced_dipole_values(struct efp *efp, double *dip);
+
+/**
+ * Analogues to efp_get_induced_dipole_conj_values but returnes "old" i.e. ground state induced dipoles
+ * @param efp The efp structure.
+ * @param dip Array where induced dipoles will be stored. The size of the
+ * array must be at least [3 * \p n_dip] elements.
+ * @return ::EFP_RESULT_SUCCESS on success or error code otherwise.
+ */
+enum efp_result efp_get_old_induced_dipole_conj_values(struct efp *efp, double *dip);
+
 /**
  * Get the number of LMOs in a fragment.
  *