Merge pull request #136 from feffgroup/develop

Develop

CITING

@@ -1,4 +1,4 @@
-Copyright (c) 2015 University of Washington. All rights reserved.
+Copyright (c) 2016 University of Washington. All rights reserved.
 
 Citing:
 In all papers, talks, etc. that make use of results from the OCEAN code we ask 
@@ -8,7 +8,7 @@ that the following citations be included.
     for each code for details as to the authors' wishes. 
 
 2) K. Gilmore, J. Vinson, E.L. Shirley, D. Prendergast, C.D. Pemmaraju, 
-    J.J. Kas, F.D. Vila, and J.J. Rehr, Comp. Phys. Comm. (in press)
+    J.J. Kas, F.D. Vila, and J.J. Rehr, Comp. Phys. Comm. 197, 109 (2015)
     http://dx.doi.org/10.1016/j.cpc.2015.08.014
 
 3) J. Vinson, J.J. Rehr, J.J. Kas, and E.L. Shirley, Phys. Rev. B 83, 115106 (2011)

ReleaseNotes.md

@@ -0,0 +1,18 @@
+## v. 1.1.4
+
+#### Bug Fix
+The array ordering of calls to FFTW was switched (C/Fort). Only compilations using 
+FFTW (-D__FFTW3 in Makefile.arch) would have been affected.
+
+## v. 1.1.3
+
+#### Minor feature updates:
+ 1. Option to disable spin-orbit splitting from the input file
+ 2. Code can generate its own cnbse.spect_range
+ 3. Code detects when number of xpoints is too small compared to bands
+
+
+#### Under the hood:
+ 1. Some checks for NaN cropping up in BSE
+ 2. Some support for FFTW instead of legacy FFT in OBF pathway
+ 3. Some support for RIXS workflows

Version

@@ -1 +1 @@
-1.1.3
+1.1.4

zbridge/zf90/FFT_wrapper.f90

@@ -35,10 +35,11 @@ module FFT_wrapper
 
   contains
 
-  subroutine FFT_wrapper_init( zn )
+  subroutine FFT_wrapper_init( zn, io )
     implicit none
 
     integer, intent(in ) :: zn(3)
+    complex(kind=kind(1.0d0)), intent(inout), optional :: io(zn(1),zn(2),zn(3))
     integer :: fftw_flags
     !
     dims(1:3) = zn(:)
@@ -47,8 +48,13 @@ subroutine FFT_wrapper_init( zn )
     allocate( cwrk(dims(4)))
     norm = 1.0d0 / dble( dims(4) )
 
-    fplan = fftw_plan_dft_3d( dims(1), dims(2), dims(3), cwrk, cwrk, FFTW_FORWARD, FFTW_PATIENT )
-    bplan = fftw_plan_dft_3d( dims(1), dims(2), dims(3), cwrk, cwrk, FFTW_BACKWARD, FFTW_PATIENT )
+    if( present( io ) ) then
+      fplan = fftw_plan_dft_3d( dims(3), dims(2), dims(1), io, io, FFTW_FORWARD, FFTW_PATIENT )
+      bplan = fftw_plan_dft_3d( dims(3), dims(2), dims(1), io, io, FFTW_BACKWARD, FFTW_PATIENT )
+    else
+      fplan = fftw_plan_dft_3d( dims(3), dims(2), dims(1), cwrk, cwrk, FFTW_FORWARD, FFTW_PATIENT )
+      bplan = fftw_plan_dft_3d( dims(3), dims(2), dims(1), cwrk, cwrk, FFTW_BACKWARD, FFTW_PATIENT )
+    endif
 
 #else
     norm = 1.0d0
@@ -95,7 +101,11 @@ end subroutine FFT_wrapper_split
 
   subroutine FFT_wrapper_single( io, dir )
     implicit none
+#ifdef __FFTW3
+    complex(kind=kind(1.0d0)), intent( inout ) :: io( dims(1), dims(2), dims(3) )
+#else
     complex(kind=kind(1.0d0)), intent( inout ) :: io(dims(4))
+#endif
     integer, intent( in ) :: dir
     !
 #ifndef __FFTW3
@@ -108,7 +118,7 @@ subroutine FFT_wrapper_single( io, dir )
     else
       call fftw_execute_dft( bplan, io, io )
     endif
-    io(:) = io(:) * norm
+    io(:,:,:) = io(:,:,:) * norm
 #else
     r(:) = real(io(:))
     i(:) = aimag(io(:))