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--- wien2k:インストール_19.1 [2020/07/01 20:30] – [コンパイル（Ubuntu18.04 + WIEN2k_19.1 + Intel Parallel Studio XE 2019）] koudai
+++ wien2k:インストール_19.1 [2021/06/27 22:04] (current) – external edit 127.0.0.1
@@ Line 1: / Line 1: @@
-====== 条件 ======
+====== 準備 ======
 以下のソフトを事前にインストールしてください。
@@ Line 5: / Line 5: @@
   * tcsh
   * XCrySDen
-  * FFTW3（MPI版）
+  * MPIでコンパイルしたFFTW3
-  * Libxc
+    * FFTWをビルドする際に<nowiki>--enable-openmp</nowiki> のフラグをつけた場合はうまく行きませんでした
   * C/C++とFortranのコンパイラ。Intel Parallel Studio XE 推奨
@@ Line 45: / Line 45: @@
       - [Your compiler:] cc  (Intelコンパイラは非推奨)
       - Specify LIBXC settings
-        - [Would you like to use LIBXC (that you have installed)? (y,N):] y
+        - [Would you like to use LIBXC (that you have installed)? (y,N):] n
-        - [Do you want to automatically search for LIBXC installations? (Y,n):] y
-        - [Please specify a comma separated list of directories to search! (If no list is entered, /usr/local and /opt will be searched as default):] /opt/
-        - [Is this the correct directory? (Y,n):] y
       - Specify FFTW settings
         - [Do you want to use FFTW (recommended, but for sequential code not required)? (Y,n):] y
@@ Line 59: / Line 56: @@
         - [Please specify the name of your FFTW library or accept present choice (enter):] Enter
         - [Is this correct? (Y,n):] y
-        - Selection: s
+        - [Selection:] s
   - Configure Parallel Execution
     - [Shared Memory Architecture? (y/N):] y
@@ Line 84: / Line 81: @@
   - Temp Path
     - [Please enter the full path to your temporary directory:] /tmp
+==== 補足 ====
+FFTW3とのリンクでエラーが出ることがあります（以下は 3ddens でコケる例）
+<code>
+ifort -o ./3ddens modules.o fft_modules.o fftpack_helpers.o 3ddens.o setfft2.o stern.o rotdef.o rotato.o rotat.o charge.o calculate_neighbours.o ylm.o radial.o sum.o interp.o gener.o vnorm.o latgen.o rotate.o reduc.o write_xsf.o write_stm.o primitive_cell.o read_struct.o atom_sphere_dens.o  -L/usr/local/fftw3/lib -lfftw3  -O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I/opt/intel/oneapi/mkl/latest/include -DFFTW3 -I/usr/local/fftw3/include  -qopenmp
+/usr/local/fftw3/lib/libfftw3.a(apiplan.o):(.eh_frame+0x11): undefined reference to `__gxx_personality_v0'
+/usr/local/fftw3/lib/libfftw3.a(execute-dft.o):(.eh_frame+0x11): undefined reference to `__gxx_personality_v0'
+/usr/local/fftw3/lib/libfftw3.a(mapflags.o):(.eh_frame+0x11): undefined reference to `__gxx_personality_v0'
+/usr/local/fftw3/lib/libfftw3.a(plan-dft-3d.o):(.eh_frame+0x11): undefined reference to `__gxx_personality_v0'
+/usr/local/fftw3/lib/libfftw3.a(plan-dft.o):(.eh_frame+0x11): undefined reference to `__gxx_personality_v0'
+/usr/local/fftw3/lib/libfftw3.a(plan-many-dft.o):(.eh_frame+0x11): more undefined references to `__gxx_personality_v0' follow
+Makefile:64: recipe for target '3ddens' failed
+make: *** [3ddens] Error 1
+make: *** No rule to make target 'complex'.  Stop.
+</code>
+siteconfigを再び起動してコンパイラのオプションに -lstdc++ を追加してください。
+  * siteconfigを実行します<code>
+$ ./siteconfig
+</code>
+  * [Selection:] O ... Compiler options
+  * [Selection:] O ... Compiler options
+    * コンパイラオプションの最後に -lstdc++ を追加します。例えば次のようになります<code>
+Compiler options=-O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include -lstdc++
+</code>
 ==== 参考 ====