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genapwlofr.f90
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1
2! Copyright (C) 2018 J. K. Dewhurst, S. Sharma and E. K. U. Gross.
3! This file is distributed under the terms of the GNU General Public License.
4! See the file COPYING for license details.
5
6subroutine genapwlofr
7use modomp
8implicit none
9! local variables
10integer nthd
11call holdthd(2,nthd)
12!$OMP PARALLEL DEFAULT(SHARED) &
13!$OMP NUM_THREADS(nthd)
14!$OMP SECTIONS
15!$OMP SECTION
16! generate the APW radial functions
17call genapwfr
18!$OMP SECTION
19! generate the local-orbital radial functions
20call genlofr
21!$OMP END SECTIONS
22!$OMP SECTIONS
23!$OMP SECTION
24! compute the overlap radial integrals
25call olprad
26!$OMP SECTION
27! compute the Hamiltonian radial integrals
28call hmlrad
29!$OMP END SECTIONS
30!$OMP END PARALLEL
31call freethd(nthd)
32end subroutine
33
subroutine genapwfr
Definition genapwfr.f90:10
subroutine genapwlofr
Definition genapwlofr.f90:7
subroutine genlofr
Definition genlofr.f90:10
subroutine hmlrad
Definition hmlrad.f90:10
subroutine holdthd(nloop, nthd)
Definition modomp.f90:78
subroutine freethd(nthd)
Definition modomp.f90:106
subroutine olprad
Definition olprad.f90:10