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/* Ergo, version 3.8.2, a program for linear scaling electronic structure
* calculations.
* Copyright (C) 2023 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
* and Anastasia Kruchinina.
*
* This program is free software: you can redistribute it and/or modify
* it under the terms of the GNU General Public License as published by
* the Free Software Foundation, either version 3 of the License, or
* (at your option) any later version.
*
* This program is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
* GNU General Public License for more details.
*
* You should have received a copy of the GNU General Public License
* along with this program. If not, see <http://www.gnu.org/licenses/>.
*
* Primary academic reference:
* Ergo: An open-source program for linear-scaling electronic structure
* calculations,
* Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
* Kruchinina,
* SoftwareX 7, 107 (2018),
* <http://dx.doi.org/10.1016/j.softx.2018.03.005>
*
* For further information about Ergo, see <http://www.ergoscf.org>.
*/
/** @file integrator.h The DFT integrator interface.
Pawel Salek.
*/
#ifndef _INTEGRATOR_H_
#define _INTEGRATOR_H_
#include "basisinfo.h"
#include "matrix_typedefs.h"
#include "grid_stream.h"
#include "functionals.h"
typedef ergo_real real;
typedef ergo_long_real long_real;
/* =================================================================== */
/* BLOCKED INTEGRATORS */
/* =================================================================== */
typedef struct DftIntegratorBl_ {
/* private to integrator */
real (*coor)[3];
real* weight;
real* atv; /* the orbital values and their derivatives at given
* grid point. The vector is indexed by dftinf_.kso1, etc
* the dimensioning is (C syntax) [ntypso][nbast][bllen].
*/
real dfthri; /* threshold on orbital values */
int nsym, shl_bl_cnt, bas_bl_cnt[8];
int (*shlblocks)[2]; /* shell blocks */
int (*basblocks)[2]; /* basis function blocks */
#define BASBLOCK(grid,isym) ((grid)->basblocks + (isym)*(grid)->shl_bl_cnt)
int ntypso; /* how many different vectors are computed for each
* (point,orbital) pair. i.e whether only orbital values
* are computed (1), orbital values and first derivatives
* (4), etc. */
int london_off; /* offset of the "london" orbital derivatives */
/* 1 - only values; 4 - values + (x,y,z) derivatives, etc */
int ndmat; /* 1 for closed shell, 2 for open shell */
int nbast; /* number of basis functions */
/* for closed shell, only rho is set. For open shell, only rhoa and rhob
* is set. */
union {
real *rho; /* total density vector; used in closed shell code. */
struct { /* used in open-shell code. */
real *a, *b;
}ho;
}r;
union {
real (*grad)[3]; /*total density gradient; used in closed shell code.*/
struct {
real (*a)[3], (*b)[3];
}rad;
}g;
/* public, read only */
real tgrad[3];/* alpha, also used in closed-shell code */
int curr_point; /* index of the current point */
real curr_weight; /* the weight at current grid point */
int dogga, needlap, needgb;
} DftIntegratorBl;
/* dft_integrate_ao_bl:
numerical integration in atomic orbitals, blocked scheme.
*/
typedef void (*DftBlockCallback)(DftIntegratorBl* grid, real *tmp,
int bllen, int blstart, int blend,
void* cb_data);
DftIntegratorBl*
dft_integrator_bl_new(Functional* f, int ndmat,
int bllen, int needlondon, const BasisInfoStruct& bis);
void
dft_integrator_bl_free(DftIntegratorBl *res);
class Molecule;
namespace Dft {
class FullMatrix;
class SparseMatrix;
real integrate(int ndmat, const FullMatrix * const*dmat,
const BasisInfoStruct& bis,
const Molecule& mol, const Dft::GridParams& gss,
int nThreads, DftBlockCallback cb, void *cb_data);
real integrate(int nDmat, const SparseMatrix * const *dmat,
const BasisInfoStruct& bis,
const Molecule& mol, const Dft::GridParams& gss,
int nThreads, DftBlockCallback cb, void *cb_data);
}
#endif /* _INTEGRATOR_H_ */
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