From bb468edd208fa1f9d3d232814f628b2ccfe64a89 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Philipp=20R=C3=BCssmann?= <p.ruessmann@fz-juelich.de>
Date: Mon, 25 Jul 2022 07:22:58 +0000
Subject: [PATCH] Apply 2 suggestion(s) to 1 file(s)
---
source/KKRhost/write_gflle_npy.f90 | 109 +++--------------------------
1 file changed, 8 insertions(+), 101 deletions(-)
diff --git a/source/KKRhost/write_gflle_npy.f90 b/source/KKRhost/write_gflle_npy.f90
index 91f4ce59a..e12d0bd6a 100644
--- a/source/KKRhost/write_gflle_npy.f90
+++ b/source/KKRhost/write_gflle_npy.f90
@@ -956,107 +956,6 @@ contains
write (p_un) mtx
- close (unit=p_un)
- End Subroutine write_int8_mtx
-
- Subroutine write_int8_3d(filename, mtx)
- Implicit None
- character(len=*), intent(in) :: filename
- integer(1), intent(in) :: mtx(:,:,:)
- character(len=*), parameter :: var_type = "<i1"
- integer(4) :: header_len, s_mtx(3), i, j
-
- s_mtx = shape(mtx)
- header_len = len(dict_str(var_type, s_mtx))
-
- open (unit=p_un, file=filename, form="unformatted", &
- access="stream")
- write (p_un) magic_num, magic_str, major, minor
-
- write (p_un) header_len
-
- write (p_un) dict_str(var_type, s_mtx)
-
- write (p_un) mtx
-
- close (unit=p_un)
- End Subroutine write_int8_3d
-
- Subroutine write_int8_vec(filename, vec)
- Implicit None
- character(len=*), intent(in) :: filename
- integer(1), intent(in) :: vec(:)
- character(len=*), parameter :: var_type = "<i1"
- integer(4) :: header_len, s_vec(1), i
-
- s_vec = shape(vec)
- header_len = len(dict_str(var_type, s_vec))
-
- open (unit=p_un, file=filename, form="unformatted", &
- access="stream")
- write (p_un) magic_num, magic_str, major, minor
-
- write (p_un) header_len
-
- write (p_un) dict_str(var_type, s_vec)
-
- write (p_un) vec
-
- close (unit=p_un)
- End Subroutine write_int8_vec
-
- function dict_str(var_type, var_shape) result(str)
- implicit none
- character(len=*), intent(in) :: var_type
- integer(4), intent(in) :: var_shape(:)
- character(len=:), allocatable :: str
- integer(4) :: cnt
-
- cnt = len("{'descr': '")
- cnt = cnt + len(var_type)
- cnt = cnt + len("', 'fortran_order': True, 'shape': (")
- cnt = cnt + len(shape_str(var_shape))
- cnt = cnt + len(",), }")
- do while (mod(cnt + 10, 16) /= 0)
- cnt = cnt + 1
- enddo
-
- allocate (character(cnt) :: str)
-
- str = "{'descr': '"//var_type// &
- "', 'fortran_order': True, 'shape': ("// &
- shape_str(var_shape)//"), }"
-
- do while (mod(len(str) + 11, 16) /= 0)
- str = str//" "
- enddo
-
- str = str//achar(10)
-
- end function dict_str
-
- function shape_str(var_shape) result(fin_str)
- implicit none
- integer(4), intent(in) :: var_shape(:)
- character(len=:), allocatable :: str, small_str, fin_str
- integer(4) :: i, length, start, halt
-
- length = 14*size(var_shape)
- allocate (character(length) :: str)
- allocate (character(14) :: small_str)
- str = " "
-
- do i = 1, size(var_shape)
- start = (i - 1)*length + 1
- halt = i*length + 1
- write (small_str, "(I13,A)") var_shape(i), ","
- str = trim(str)//adjustl(small_str)
- enddo
-
- fin_str = trim(str)
- end function shape_str
-end module m_npy
-
module mod_write_gflle
@@ -1064,6 +963,14 @@ module mod_write_gflle
contains
+ !-------------------------------------------------------------------------------
+ !> Summary: Write gflle file out in npy format
+ !> Author: Philipp Rüßmann
+ !> Category: writeout
+ !> Deprecated: False
+ !> Creates one file per atom and energy, otherwise file can be very large which
+ !> might be problematic in post-processing
+ !-------------------------------------------------------------------------------
subroutine write_gflle_to_npy(lmmaxd, ielast, nqdos, i1, gflle)
use mod_datatypes, only: dp
--
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