1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
|
/* 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 integrals_1el_potential_prep.h
@brief Code for 1-electron integrals, preparatory work for
computation of electron-nuclear potential energy matrix V.
@author: Elias Rudberg <em>responsible</em>
*/
#ifndef INTEGRALS_1EL_POTENTIAL_PREP_HEADER
#define INTEGRALS_1EL_POTENTIAL_PREP_HEADER
#include "basisinfo.h"
#include <algorithm> // std::sort
struct DistributionSpecStructWithIndexes2 {
DistributionSpecStruct distr;
int basisFuncIdx1;
int basisFuncIdx2;
};
struct group_struct {
int startIndex;
int count;
int maxNoOfMoments;
int maxDegree;
ergo_real maxExtent;
};
struct maxMomentVectorNormStruct {
ergo_real maxMomentVectorNormList[MAX_MULTIPOLE_DEGREE_BASIC+1];
};
struct SetOfDistrsForVInfo {
ergo_real maxExtentForAll;
maxMomentVectorNormStruct maxMomentVectorNormForAll;
ergo_real boundingCubeCenterCoords[3];
ergo_real boundingCubeWidth;
};
struct SetOfDistrsForV {
std::vector<DistributionSpecStructWithIndexes2> distrList;
std::vector<multipole_struct_small> multipoleList; // same size as distrList
std::vector<group_struct> groupList;
std::vector<maxMomentVectorNormStruct> maxMomentVectorNormList; // size same as groupList
SetOfDistrsForVInfo info;
// Stuff needed for Chunks&Tasks usage
SetOfDistrsForV();
SetOfDistrsForV(const SetOfDistrsForV & other);
void write_to_buffer ( char * dataBuffer, size_t const bufferSize ) const;
size_t get_size() const;
void assign_from_buffer ( char const * dataBuffer, size_t const bufferSize);
};
void
organize_distrs_for_V(const IntegralInfo & integralInfo,
SetOfDistrsForV & setOfDistrsForV,
const std::vector<DistributionSpecStructWithIndexes2> & inputList,
ergo_real threshold,
ergo_real maxCharge);
template <typename DistributionSpecStructType>
int
compare_distrs(const void* p1, const void* p2) {
DistributionSpecStructType* d1 = (DistributionSpecStructType*)p1;
DistributionSpecStructType* d2 = (DistributionSpecStructType*)p2;
/* FIXME: Not nice to have these two hardcoded values here. */
const ergo_real tolernance_dist = 1e-10;
const ergo_real tolernance_exponent = 1e-11;
ergo_real dx = d1->distr.centerCoords[0] - d2->distr.centerCoords[0];
if(dx > tolernance_dist)
return 1;
if(dx < -tolernance_dist)
return -1;
ergo_real dy = d1->distr.centerCoords[1] - d2->distr.centerCoords[1];
if(dy > tolernance_dist)
return 1;
if(dy < -tolernance_dist)
return -1;
ergo_real dz = d1->distr.centerCoords[2] - d2->distr.centerCoords[2];
if(dz > tolernance_dist)
return 1;
if(dz < -tolernance_dist)
return -1;
ergo_real de = d1->distr.exponent - d2->distr.exponent;
if(de > tolernance_exponent)
return 1;
if(de < -tolernance_exponent)
return -1;
return 0;
}
template <typename DistributionSpecStructType>
bool
compare_distrs_bool(const DistributionSpecStructType & p1, const DistributionSpecStructType & p2) {
int i = compare_distrs<DistributionSpecStructType>(&p1, &p2);
return (i == 1);
}
template <typename DistributionSpecStructType>
int
sort_distr_list(DistributionSpecStructType* list, int n) {
std::sort(&list[0], &list[n], compare_distrs_bool<DistributionSpecStructType>);
return 0;
}
#endif
|
