1 /* Copyright 2014-2018 The PySCF Developers. All Rights Reserved.
2
3 Licensed under the Apache License, Version 2.0 (the "License");
4 you may not use this file except in compliance with the License.
5 You may obtain a copy of the License at
6
7 http://www.apache.org/licenses/LICENSE-2.0
8
9 Unless required by applicable law or agreed to in writing, software
10 distributed under the License is distributed on an "AS IS" BASIS,
11 WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
12 See the License for the specific language governing permissions and
13 limitations under the License.
14
15 *
16 * Author: Qiming Sun <osirpt.sun@gmail.com>
17 */
18
19 #include <stdlib.h>
20 #include <math.h>
21 #define MIN(X,Y) ((X)<(Y) ? (X) : (Y))
22 #define MAX(X,Y) ((X)>(Y) ? (X) : (Y))
23
24 /*
25 * def condense(op, a, loc):
26 * nd = loc[-1]
27 * out = numpy.empty((nd,nd))
28 * for i,i0 in enumerate(loc):
29 * i1 = loc[i+1]
30 * for j,j0 in enumerate(loc):
31 * j1 = loc[j+1]
32 * out[i,j] = op(a[i0:i1,j0:j1])
33 * return out
34 */
35
NPcondense(double (* op)(double *,int,int,int),double * out,double * a,int * loc_x,int * loc_y,int nloc_x,int nloc_y)36 void NPcondense(double (*op)(double *, int, int, int), double *out, double *a,
37 int *loc_x, int *loc_y, int nloc_x, int nloc_y)
38 {
39 const size_t nj = loc_y[nloc_y];
40 const size_t Nloc_y = nloc_y;
41 #pragma omp parallel
42 {
43 int i, j, i0, j0, di, dj;
44 #pragma omp for
45 for (i = 0; i < nloc_x; i++) {
46 i0 = loc_x[i];
47 di = loc_x[i+1] - i0;
48 for (j = 0; j < nloc_y; j++) {
49 j0 = loc_y[j];
50 dj = loc_y[j+1] - j0;
51 out[i*Nloc_y+j] = op(a+i0*nj+j0, nj, di, dj);
52 }
53 }
54 }
55 }
56
NP_sum(double * a,int nd,int di,int dj)57 double NP_sum(double *a, int nd, int di, int dj)
58 {
59 int i, j;
60 double out = 0;
61 for (i = 0; i < di; i++) {
62 for (j = 0; j < dj; j++) {
63 out += a[i*nd+j];
64 } }
65 return out;
66 }
NP_max(double * a,int nd,int di,int dj)67 double NP_max(double *a, int nd, int di, int dj)
68 {
69 int i, j;
70 double out = a[0];
71 for (i = 0; i < di; i++) {
72 for (j = 0; j < dj; j++) {
73 out = MAX(out, a[i*nd+j]);
74 } }
75 return out;
76 }
NP_min(double * a,int nd,int di,int dj)77 double NP_min(double *a, int nd, int di, int dj)
78 {
79 int i, j;
80 double out = a[0];
81 for (i = 0; i < di; i++) {
82 for (j = 0; j < dj; j++) {
83 out = MIN(out, a[i*nd+j]);
84 } }
85 return out;
86 }
NP_abssum(double * a,int nd,int di,int dj)87 double NP_abssum(double *a, int nd, int di, int dj)
88 {
89 int i, j;
90 double out = 0;
91 for (i = 0; i < di; i++) {
92 for (j = 0; j < dj; j++) {
93 out += fabs(a[i*nd+j]);
94 } }
95 return out;
96 }
NP_absmax(double * a,int nd,int di,int dj)97 double NP_absmax(double *a, int nd, int di, int dj)
98 {
99 int i, j;
100 double out = fabs(a[0]);
101 for (i = 0; i < di; i++) {
102 for (j = 0; j < dj; j++) {
103 out = MAX(out, fabs(a[i*nd+j]));
104 } }
105 return out;
106 }
NP_absmin(double * a,int nd,int di,int dj)107 double NP_absmin(double *a, int nd, int di, int dj)
108 {
109 int i, j;
110 double out = fabs(a[0]);
111 for (i = 0; i < di; i++) {
112 for (j = 0; j < dj; j++) {
113 out = MIN(out, fabs(a[i*nd+j]));
114 } }
115 return out;
116 }
NP_norm(double * a,int nd,int di,int dj)117 double NP_norm(double *a, int nd, int di, int dj)
118 {
119 int i, j;
120 double out = 0;
121 for (i = 0; i < di; i++) {
122 for (j = 0; j < dj; j++) {
123 out += a[i*nd+j] * a[i*nd+j];
124 } }
125 return sqrt(out);
126 }
127