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python: コミット

libtetrabz python package


コミットメタ情報

リビジョン6395f024f73d1b52045805c6e066161f7336399b (tree)
日時2022-03-24 20:49:10
作者Mitsuaki Kawamura <kawamitsuaki@gmai...>
コミッターMitsuaki Kawamura

ログメッセージ

wrapper C-python code

変更サマリ

差分

--- a/.gitignore
+++ b/.gitignore
@@ -4,3 +4,8 @@ dist/
44 *.pyc
55 doc/_build
66 src/libtetrabz.egg-info/
7+*.x
8+*.o
9+.idea
10+build
11+
--- /dev/null
+++ b/src/c/__init__.py
@@ -0,0 +1,247 @@
1+#
2+# Copyright (c) 2014 Mitsuaki Kawamura
3+#
4+# Permission is hereby granted, free of charge, to any person obtaining a
5+# copy of this software and associated documentation files (the
6+# "Software"), to deal in the Software without restriction, including
7+# without limitation the rights to use, copy, modify, merge, publish,
8+# distribute, sublicense, and/or sell copies of the Software, and to
9+# permit persons to whom the Software is furnished to do so, subject to
10+# the following conditions:
11+#
12+# The above copyright notice and this permission notice shall be included
13+# in all copies or substantial portions of the Software.
14+#
15+# THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS
16+# OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
17+# MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
18+# IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY
19+# CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT,
20+# TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE
21+# SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
22+#
23+from .libtetrabzc import dos_c
24+from .libtetrabzc import intdos_c
25+from .libtetrabzc import occ_c
26+from .libtetrabzc import fermieng_c
27+from .libtetrabzc import polstat_c
28+from .libtetrabzc import fermigr_c
29+from .libtetrabzc import dbldelta_c
30+from .libtetrabzc import dblstep_c
31+from .libtetrabzc import polcmplx_c
32+import numpy
33+
34+
35+def occ(bvec=numpy.array([1.0, 0.0, 0.0]), eig=numpy.array([0.0])):
36+ """
37+
38+ :return:
39+ """
40+ #
41+ ng = numpy.array(eig.shape[0:3])
42+ nk = ng.prod(0)
43+ nb = eig.shape[3]
44+ eig_c = eig.reshape(nk*nb).tolist()
45+ #
46+ wght_c = libtetrabzc.occ_c(ng[0], ng[1], ng[2], nk, nb,
47+ bvec[0, 0], bvec[0, 1], bvec[0, 2],
48+ bvec[1, 0], bvec[1, 1], bvec[1, 2],
49+ bvec[2, 0], bvec[2, 1], bvec[2, 2], eig_c)
50+ #
51+ wght = numpy.array(wght_c).reshape([ng[0], ng[1], ng[2], nb])
52+ return wght
53+
54+
55+def fermieng(bvec=numpy.array([1.0, 0.0, 0.0]), eig=numpy.array([0.0]), nelec=0.0):
56+ """
57+
58+ :return:
59+ """
60+ #
61+ ng = numpy.array(eig.shape[0:3])
62+ nk = ng.prod(0)
63+ nb = eig.shape[3]
64+ eig_c = eig.reshape(nk*nb).tolist()
65+
66+ wght_c = libtetrabzc.fermieng_c(ng[0], ng[1], ng[2], nk, nb,
67+ bvec[0, 0], bvec[0, 1], bvec[0, 2],
68+ bvec[1, 0], bvec[1, 1], bvec[1, 2],
69+ bvec[2, 0], bvec[2, 1], bvec[2, 2], eig_c, nelec)
70+ #
71+ ef = wght_c[nk * nb]
72+ iteration = wght_c[nk*nb + 1]
73+ wght = numpy.array(wght_c)[0:nk*nb].reshape([ng[0], ng[1], ng[2], nb])
74+ return ef, wght, iteration
75+
76+
77+def dos(bvec=numpy.array([1.0, 0.0, 0.0]), eig=numpy.array([0.0]), e0=numpy.array([0.0])):
78+ """
79+
80+ :return:
81+ """
82+ ng = numpy.array(eig.shape[0:3])
83+ nk = ng.prod(0)
84+ nb = eig.shape[3]
85+ ne = e0.shape[0]
86+ eig_c = eig.reshape(nk*nb).tolist()
87+ e0_c = e0.tolist()
88+ #
89+ wght_c = libtetrabzc.dos_c(ng[0], ng[1], ng[2], nk, nb, ne,
90+ bvec[0, 0], bvec[0, 1], bvec[0, 2],
91+ bvec[1, 0], bvec[1, 1], bvec[1, 2],
92+ bvec[2, 0], bvec[2, 1], bvec[2, 2], eig_c, e0_c)
93+ #
94+ wght = numpy.array(wght_c).reshape([ng[0], ng[1], ng[2], nb, ne])
95+ return wght
96+
97+
98+def intdos(bvec=numpy.array([1.0, 0.0, 0.0]), eig=numpy.array([0.0]), e0=numpy.array([0.0])):
99+ """
100+
101+ :return:
102+ """
103+ ng = numpy.array(eig.shape[0:3])
104+ nk = ng.prod(0)
105+ nb = eig.shape[3]
106+ ne = e0.shape[0]
107+ eig_c = eig.reshape(nk*nb).tolist()
108+ e0_c = e0.tolist()
109+ #
110+ wght_c = libtetrabzc.intdos_c(ng[0], ng[1], ng[2], nk, nb, ne,
111+ bvec[0, 0], bvec[0, 1], bvec[0, 2],
112+ bvec[1, 0], bvec[1, 1], bvec[1, 2],
113+ bvec[2, 0], bvec[2, 1], bvec[2, 2], eig_c, e0_c)
114+ #
115+ wght = numpy.array(wght_c).reshape([ng[0], ng[1], ng[2], nb, ne])
116+ return wght
117+
118+
119+def dblstep(bvec=numpy.array([1.0, 0.0, 0.0]), eig1=numpy.array([0.0]), eig2=numpy.array([0.0])):
120+ """
121+
122+ :param bvec:
123+ :param eig1:
124+ :param eig2:
125+ :return:
126+ """
127+ #
128+ ng = numpy.array(eig1.shape[0:3])
129+ nk = ng.prod(0)
130+ nb = eig1.shape[3]
131+ eig1_c = eig1.reshape(nk*nb).tolist()
132+ eig2_c = eig2.reshape(nk*nb).tolist()
133+
134+ wght_c = libtetrabzc.dblstep_c(ng[0], ng[1], ng[2], nk, nb,
135+ bvec[0, 0], bvec[0, 1], bvec[0, 2],
136+ bvec[1, 0], bvec[1, 1], bvec[1, 2],
137+ bvec[2, 0], bvec[2, 1], bvec[2, 2], eig1_c, eig2_c)
138+ #
139+ wght = numpy.array(wght_c).reshape([ng[0], ng[1], ng[2], nb, nb])
140+ return wght
141+
142+
143+def dbldelta(bvec=numpy.array([1.0, 0.0, 0.0]), eig1=numpy.array([0.0]), eig2=numpy.array([0.0])):
144+ """
145+
146+ :param bvec:
147+ :param eig1:
148+ :param eig2:
149+ :return:
150+ """
151+ #
152+ ng = numpy.array(eig1.shape[0:3])
153+ nk = ng.prod(0)
154+ nb = eig1.shape[3]
155+ eig1_c = eig1.reshape(nk * nb).tolist()
156+ eig2_c = eig2.reshape(nk * nb).tolist()
157+
158+ wght_c = libtetrabzc.dbldelta_c(ng[0], ng[1], ng[2], nk, nb,
159+ bvec[0, 0], bvec[0, 1], bvec[0, 2],
160+ bvec[1, 0], bvec[1, 1], bvec[1, 2],
161+ bvec[2, 0], bvec[2, 1], bvec[2, 2], eig1_c, eig2_c)
162+ #
163+ wght = numpy.array(wght_c).reshape([ng[0], ng[1], ng[2], nb, nb])
164+ return wght
165+
166+
167+def polstat(bvec=numpy.array([1.0, 0.0, 0.0]), eig1=numpy.array([0.0]), eig2=numpy.array([0.0])):
168+ """
169+
170+ :param bvec:
171+ :param eig1:
172+ :param eig2:
173+ :return:
174+ """
175+ ng = numpy.array(eig1.shape[0:3])
176+ nk = ng.prod(0)
177+ nb = eig1.shape[3]
178+ eig1_c = eig1.reshape(nk * nb).tolist()
179+ eig2_c = eig2.reshape(nk * nb).tolist()
180+
181+ wght_c = libtetrabzc.polstat_c(ng[0], ng[1], ng[2], nk, nb,
182+ bvec[0, 0], bvec[0, 1], bvec[0, 2],
183+ bvec[1, 0], bvec[1, 1], bvec[1, 2],
184+ bvec[2, 0], bvec[2, 1], bvec[2, 2], eig1_c, eig2_c)
185+ #
186+ wght = numpy.array(wght_c).reshape([ng[0], ng[1], ng[2], nb, nb])
187+ return wght
188+
189+
190+def fermigr(bvec=numpy.array([1.0, 0.0, 0.0]),
191+ eig1=numpy.array([0.0]), eig2=numpy.array([0.0]), e0=numpy.array([0.0])):
192+ """
193+
194+ :param bvec:
195+ :param eig1:
196+ :param eig2:
197+ :param e0:
198+ :return:
199+ """
200+ ng = numpy.array(eig1.shape[0:3])
201+ nk = ng.prod(0)
202+ nb = eig1.shape[3]
203+ ne = e0.shape[0]
204+ eig1_c = eig1.reshape(nk * nb).tolist()
205+ eig2_c = eig2.reshape(nk * nb).tolist()
206+ e0_c = e0.tolist()
207+
208+ wght_c = libtetrabzc.fermigr_c(ng[0], ng[1], ng[2], nk, nb, ne,
209+ bvec[0, 0], bvec[0, 1], bvec[0, 2],
210+ bvec[1, 0], bvec[1, 1], bvec[1, 2],
211+ bvec[2, 0], bvec[2, 1], bvec[2, 2], eig1_c, eig2_c, e0_c)
212+ #
213+ wght = numpy.array(wght_c).reshape([ng[0], ng[1], ng[2], nb, nb, ne])
214+ return wght
215+
216+
217+def polcmplx(bvec=numpy.array([1.0, 0.0, 0.0]),
218+ eig1=numpy.array([0.0]), eig2=numpy.array([0.0]), e0=numpy.array([0.0+0.0j])):
219+ """
220+
221+ :param bvec:
222+ :param eig1:
223+ :param eig2:
224+ :param e0:
225+ :return:
226+ """
227+ ng = numpy.array(eig1.shape[0:3])
228+ nk = ng.prod(0)
229+ nb = eig1.shape[3]
230+ ne = e0.shape[0]
231+ eig1_c = eig1.reshape(nk * nb).tolist()
232+ eig2_c = eig2.reshape(nk * nb).tolist()
233+
234+ e0_1 = numpy.empty([ne, 2], dtype=numpy.float_)
235+ e0_1[:, 0] = e0[:].real
236+ e0_1[:, 1] = e0[:].imag
237+ e0_c = e0_1.reshape(ne * 2).tolist()
238+
239+ wght_c = libtetrabzc.polcmplx_c(ng[0], ng[1], ng[2], nk, nb, ne,
240+ bvec[0, 0], bvec[0, 1], bvec[0, 2],
241+ bvec[1, 0], bvec[1, 1], bvec[1, 2],
242+ bvec[2, 0], bvec[2, 1], bvec[2, 2], eig1_c, eig2_c, e0_c)
243+ #
244+ wght_1 = numpy.array(wght_c).reshape([ng[0], ng[1], ng[2], nb, nb, ne, 2])
245+ #
246+ wght = wght_1[:, :, :, :, :, :, 0] + 1.0j * wght_1[:, :, :, :, :, :, 1]
247+ return wght
--- a/src/c/libtetrabz.c
+++ b/src/c/libtetrabz.c
@@ -613,7 +613,7 @@ static void libtetrabz_dbldelta2(
613613 /*
614614 Main SUBROUTINE for Delta(E1) * Delta(E2)
615615 */
616-static PyObject* dbldelta(PyObject* self, PyObject* args)
616+static PyObject* dbldelta_c(PyObject* self, PyObject* args)
617617 {
618618 int it, ik, ib, i20, i4, j3, jb, ** ikv, indx[4], ierr, ng[3], nk, nb;
619619 double wlsm[20][4], ** ei1, ** ej1, ** ej2, e[4], *** w1, **w2, v, tsmall[4][3], thr,
@@ -923,7 +923,7 @@ static void libtetrabz_dblstep2(
923923 /*
924924 Main SUBROUTINE for Theta(- E1) * Theta(E1 - E2)
925925 */
926-static PyObject* dblstep(PyObject* self, PyObject* args)
926+static PyObject* dblstep_c(PyObject* self, PyObject* args)
927927 {
928928 int it, ik, ib, jb, i20, i4, j4, **ikv, indx[4], ierr, ng[3], nk, nb;
929929 double wlsm[20][4], **ei1, **ej1, ei2[4], ** ej2, e[4], *** w1, ** w2, v, tsmall[4][4], thr,
@@ -1245,7 +1245,7 @@ static PyObject* dblstep(PyObject* self, PyObject* args)
12451245 /*
12461246 Compute Dos : Delta(E - E1)
12471247 */
1248-static PyObject* dos(PyObject* self, PyObject* args) {
1248+static PyObject* dos_c(PyObject* self, PyObject* args) {
12491249 int it, ik, ib, ii, jj, ie, ** ikv, indx[4], ierr, ng[3], nk, nb, ne;
12501250 double wlsm[20][4], ** ei1, e[4], *** w1, v, tsmall[4][3], bvec[3][3], ** eig, * e0, *** wght;
12511251 PyObject* eig_po, * e0_po, * wght_po;
@@ -1404,7 +1404,7 @@ static PyObject* dos(PyObject* self, PyObject* args) {
14041404 /*
14051405 Compute integrated Dos : theta(E - E1)
14061406 */
1407-static PyObject* intdos(PyObject* self, PyObject* args) {
1407+static PyObject* intdos_c(PyObject* self, PyObject* args) {
14081408 int it, ik, ib, ii, jj, ie, ** ikv, indx[4], ierr, ng[3], nk, nb, ne;
14091409 double wlsm[20][4], ** ei1, e[4], *** w1, v, tsmall[4][4], bvec[3][3], ** eig, * e0, *** wght;
14101410 PyObject* eig_po, * e0_po, * wght_po;
@@ -1778,7 +1778,7 @@ static void libtetrabz_fermigr2(
17781778 /*
17791779 Main SUBROUTINE for Fermi's Golden rule : Theta(- E1) * Theta(E2) * Delta(E2 - E1 - w)
17801780 */
1781-static PyObject* fermigr(PyObject* self, PyObject* args)
1781+static PyObject* fermigr_c(PyObject* self, PyObject* args)
17821782 {
17831783 int it, ik, ib, i20, i4, j4, jb, ie, **ikv, indx[4], ierr, ng[3], nk, nb, ne;
17841784 double wlsm[20][4], **ei1, **ej1, ei2[4], ** ej2, e[4], **** w1, *** w2, v, tsmall[4][4], thr,
@@ -2227,7 +2227,7 @@ void occ_main(
22272227 /*
22282228
22292229 */
2230-static PyObject* occ(PyObject* self, PyObject* args)
2230+static PyObject* occ_c(PyObject* self, PyObject* args)
22312231 {
22322232 int ik, ib, ii, nk, nb, ng[3], ierr, ** ikv;
22332233 double** eig, ** wght, bvec[3][3], wlsm[20][4], **ei1, **w1;
@@ -2305,7 +2305,7 @@ static PyObject* occ(PyObject* self, PyObject* args)
23052305 /*
23062306 Calculate Fermi energy
23072307 */
2308-static PyObject* fermieng(PyObject* self, PyObject* args)
2308+static PyObject* fermieng_c(PyObject* self, PyObject* args)
23092309 {
23102310 int maxiter, ik, ib, iteration, nk, nb, ng[3],
23112311 **ikv, ii, ierr;
@@ -2985,7 +2985,7 @@ static void libtetrabz_polcmplx2(
29852985 /*
29862986 Main SUBROUTINE for Polarization (Imaginary axis) : Theta(- E1) * Theta(E2) / (E2 - E1 - iw)
29872987 */
2988-static PyObject* polcmplx(PyObject* self, PyObject* args) {
2988+static PyObject* polcmplx_c(PyObject* self, PyObject* args) {
29892989 int it, ik, ie, ib, i4, j4, ir, jb, **ikv, indx[4], i20, ierr, ng[3], nk, nb, ne;
29902990 double wlsm[20][4], **ei1, **ej1, ei2[4], ** ej2, e[4], ***** w1, **** w2, v, tsmall[4][4], thr,
29912991 bvec[3][3], ** eig1, ** eig2, ** e0, ***** wght;
@@ -3768,7 +3768,7 @@ static void libtetrabz_polstat2(
37683768 /*
37693769 Compute Static polarization function
37703770 */
3771-static PyObject* polstat(PyObject* self, PyObject* args)
3771+static PyObject* polstat_c(PyObject* self, PyObject* args)
37723772 {
37733773 int it, ik, ib, jb, i20, i4, j4, **ikv, indx[4], ierr, ng[3], nk, nb;
37743774 double wlsm[20][4], **ei1, **ej1, ei2[4], ** ej2, e[4], *** w1, ** w2, v, tsmall[4][4], thr,
@@ -4088,15 +4088,15 @@ static PyObject* polstat(PyObject* self, PyObject* args)
40884088 return wght_po;
40894089 }
40904090 static PyMethodDef LibTetraBZCMethods[] = {
4091- {"dos", dos, METH_VARARGS, "Density of States"},
4092- {"intdos", intdos, METH_VARARGS, "Integrated density of States"},
4093- {"occ", occ, METH_VARARGS, "Occupations"},
4094- {"fermieng", fermieng, METH_VARARGS, "Fermi energy"},
4095- {"dbldelta", dbldelta, METH_VARARGS, "Double delta"},
4096- {"dblstep", dblstep, METH_VARARGS, "Double step function"},
4097- {"polstat", polstat, METH_VARARGS, "Static polarization function"},
4098- {"fermigr", fermigr, METH_VARARGS, "Fermi's golden rule"},
4099- {"polcmplx", polcmplx, METH_VARARGS, "Dynamical polarization function on complex frequency"},
4091+ {"dos_c", dos_c, METH_VARARGS, "Density of States"},
4092+ {"intdos_c", intdos_c, METH_VARARGS, "Integrated density of States"},
4093+ {"occ_c", occ_c, METH_VARARGS, "Occupations"},
4094+ {"fermieng_c", fermieng_c, METH_VARARGS, "Fermi energy"},
4095+ {"dbldelta_c", dbldelta_c, METH_VARARGS, "Double delta"},
4096+ {"dblstep_c", dblstep_c, METH_VARARGS, "Double step function"},
4097+ {"polstat_c", polstat_c, METH_VARARGS, "Static polarization function"},
4098+ {"fermigr_c", fermigr_c, METH_VARARGS, "Fermi's golden rule"},
4099+ {"polcmplx_c", polcmplx_c, METH_VARARGS, "Dynamical polarization function on complex frequency"},
41004100 {NULL, NULL, 0, NULL} /* Sentinel */
41014101 };
41024102
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