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NWChem: fix fftw3 variant + patch (#38250)

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Edoardo Aprà 2023-06-13 13:43:39 -07:00 committed by GitHub
parent 4648939043
commit 3586a2dbe3
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var/spack/repos/builtin/packages/nwchem/fftw_splans.patch Normal file
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@ -0,0 +1,643 @@
From b4ec4ade1af434bc80470d6874aebf6fdcd12489 Mon Sep 17 00:00:00 2001
From: Eric Bylaska <bylaska@gmail.com>
Date: Thu, 8 Jun 2023 14:21:43 -0700
Subject: [PATCH] changing old fortran interface for fftw to be sfftw for
single precision...EJB
---
src/nwpw/nwpwlib/D3dB/D3dB-new.F | 3 +-
src/nwpw/nwpwlib/D3dB/D3dBs-new.F | 69 +++++++++++++++---------------
src/nwpw/nwpwlib/D3dB/D3dBs_pfft.F | 64 +++++++++++++--------------
src/nwpw/nwpwlib/D3dB/GNUmakefile | 4 +-
4 files changed, 72 insertions(+), 68 deletions(-)
diff --git a/src/nwpw/nwpwlib/D3dB/D3dB-new.F b/src/nwpw/nwpwlib/D3dB/D3dB-new.F
index fb00838d2c..2159707831 100644
--- a/src/nwpw/nwpwlib/D3dB/D3dB-new.F
+++ b/src/nwpw/nwpwlib/D3dB/D3dB-new.F
@@ -1183,7 +1183,8 @@ subroutine D3dB_fft_init(nb)
common / D3dB_fft / tmpx,tmpy,tmpz
#ifdef FFTW3
-#include "fftw3.fh"
+!#include "fftw3.fh"
+#include "fftw3.f"
integer Atest(2),nxh,nxhz,nxhy
#endif
diff --git a/src/nwpw/nwpwlib/D3dB/D3dBs-new.F b/src/nwpw/nwpwlib/D3dB/D3dBs-new.F
index 90127b7ff1..8ddfddad34 100644
--- a/src/nwpw/nwpwlib/D3dB/D3dBs-new.F
+++ b/src/nwpw/nwpwlib/D3dB/D3dBs-new.F
@@ -195,7 +195,8 @@ subroutine D3dBs_fft_init(nb)
common / D3dBs_fft / tmpx,tmpy,tmpz
#ifdef FFTW3
-#include "fftw3.fh"
+!#include "fftw3.fh"
+#include "fftw3.f"
integer Atest(2),nxh,nxhz,nxhy
#endif
@@ -248,48 +249,48 @@ subroutine D3dBs_fft_init(nb)
> 'Atest',Atest(2),Atest(1)))
> call errquit('D3dBs_fft_init:out of heap memory',0,MA_ERR)
- call fftw_plan_many_dft(splans(1,nb),1,nz(nb),nxh,
+ call sfftw_plan_many_dft(splans(1,nb),1,nz(nb),nxh,
> scpl_mb(Atest(1)),nxhz,nxh,1,
> scpl_mb(Atest(1)),nxhz,nxh,1,
> ibackward,FFTW_EXHAUSTIVE)
- call fftw_plan_many_dft(splans(2,nb),1,ny(nb),nxh,
+ call sfftw_plan_many_dft(splans(2,nb),1,ny(nb),nxh,
> scpl_mb(Atest(1)),nxhy,nxh,1,
> scpl_mb(Atest(1)),nxhy,nxh,1,
> ibackward,FFTW_EXHAUSTIVE)
- call fftw_plan_many_dft_c2r(splans(3,nb),1,nx(nb),
+ call sfftw_plan_many_dft_c2r(splans(3,nb),1,nx(nb),
> ny(nb)*nq(nb),
> scpl_mb(Atest(1)),nxh *ny(nb)*nq(nb),1,nxh,
> scpl_mb(Atest(1)),(nx(nb)+2)*ny(nb)*nq(nb),1,nx(nb)+2,
> FFTW_EXHAUSTIVE)
- call fftw_plan_many_dft_r2c(splans(4,nb),1,nx(nb),
+ call sfftw_plan_many_dft_r2c(splans(4,nb),1,nx(nb),
> ny(nb)*nq(nb),
> scpl_mb(Atest(1)),(nx(nb)+2)*ny(nb)*nq(nb),1,nx(nb)+2,
> scpl_mb(Atest(1)),nxh *ny(nb)*nq(nb),1,nxh,
> FFTW_EXHAUSTIVE)
- call fftw_plan_many_dft(splans(5,nb),1,ny(nb),nxh,
+ call sfftw_plan_many_dft(splans(5,nb),1,ny(nb),nxh,
> scpl_mb(Atest(1)),nxhy,nxh,1,
> scpl_mb(Atest(1)),nxhy,nxh,1,
> iforward,FFTW_EXHAUSTIVE)
- call fftw_plan_many_dft(splans(6,nb),1,nz(nb),nxh,
+ call sfftw_plan_many_dft(splans(6,nb),1,nz(nb),nxh,
> scpl_mb(Atest(1)),nxhz,nxh,1,
> scpl_mb(Atest(1)),nxhz,nxh,1,
> iforward,FFTW_EXHAUSTIVE)
- call fftw_plan_many_dft(splans(7,nb),1,nz(nb),1,
+ call sfftw_plan_many_dft(splans(7,nb),1,nz(nb),1,
> scpl_mb(Atest(1)),nxhz,nxh,1,
> scpl_mb(Atest(1)),nxhz,nxh,1,
> ibackward,FFTW_EXHAUSTIVE)
- call fftw_plan_many_dft(splans(8,nb),1,ny(nb),1,
+ call sfftw_plan_many_dft(splans(8,nb),1,ny(nb),1,
> scpl_mb(Atest(1)),nxhy,nxh,1,
> scpl_mb(Atest(1)),nxhy,nxh,1,
> ibackward,FFTW_EXHAUSTIVE)
- call fftw_plan_many_dft(splans(9,nb),1,ny(nb),1,
+ call sfftw_plan_many_dft(splans(9,nb),1,ny(nb),1,
> scpl_mb(Atest(1)),nxhy,nxh,1,
> scpl_mb(Atest(1)),nxhy,nxh,1,
> iforward,FFTW_EXHAUSTIVE)
- call fftw_plan_many_dft(splans(10,nb),1,nz(nb),1,
+ call sfftw_plan_many_dft(splans(10,nb),1,nz(nb),1,
> scpl_mb(Atest(1)),nxhz,nxh,1,
> scpl_mb(Atest(1)),nxhz,nxh,1,
> iforward,FFTW_EXHAUSTIVE)
@@ -305,48 +306,48 @@ subroutine D3dBs_fft_init(nb)
> Atest(2),Atest(1)))
> call errquit('D3dBs_fft_init:out of heap memory',0,MA_ERR)
- call fftw_plan_many_dft(splans(11,nb),1,nz(nb),nq3(nb),
+ call sfftw_plan_many_dft(splans(11,nb),1,nz(nb),nq3(nb),
> scpl_mb(Atest(1)),nz(nb)*nq3(nb),1,nz(nb),
> scpl_mb(Atest(1)),nz(nb)*nq3(nb),1,nz(nb),
> ibackward,FFTW_EXHAUSTIVE)
- call fftw_plan_many_dft(splans(12,nb),1,ny(nb),nq2(nb),
+ call sfftw_plan_many_dft(splans(12,nb),1,ny(nb),nq2(nb),
> scpl_mb(Atest(1)),ny(nb)*nq2(nb),1,ny(nb),
> scpl_mb(Atest(1)),ny(nb)*nq2(nb),1,ny(nb),
> ibackward,FFTW_EXHAUSTIVE)
- call fftw_plan_many_dft_c2r(splans(13,nb),1,nx(nb),
+ call sfftw_plan_many_dft_c2r(splans(13,nb),1,nx(nb),
> nq1(nb),
> scpl_mb(Atest(1)),nfft3d(nb),1,nxh,
> scpl_mb(Atest(1)),n2ft3d(nb),1,(nx(nb)+2),
> FFTW_EXHAUSTIVE)
- call fftw_plan_many_dft_r2c(splans(14,nb),1,nx(nb),
+ call sfftw_plan_many_dft_r2c(splans(14,nb),1,nx(nb),
> nq1(nb),
> scpl_mb(Atest(1)),n2ft3d(nb),1,nx(nb)+2,
> scpl_mb(Atest(1)),nfft3d(nb),1,nxh,
> FFTW_EXHAUSTIVE)
- call fftw_plan_many_dft(splans(15,nb),1,ny(nb),nq2(nb),
+ call sfftw_plan_many_dft(splans(15,nb),1,ny(nb),nq2(nb),
> scpl_mb(Atest(1)),ny(nb)*nq2(nb),1,ny(nb),
> scpl_mb(Atest(1)),ny(nb)*nq2(nb),1,ny(nb),
> iforward,FFTW_EXHAUSTIVE)
- call fftw_plan_many_dft(splans(16,nb),1,nz(nb),nq3(nb),
+ call sfftw_plan_many_dft(splans(16,nb),1,nz(nb),nq3(nb),
> scpl_mb(Atest(1)),nz(nb)*nq3(nb),1,nz(nb),
> scpl_mb(Atest(1)),nz(nb)*nq3(nb),1,nz(nb),
> iforward,FFTW_EXHAUSTIVE)
- call fftw_plan_many_dft(splans(17,nb),1,nz(nb),1,
+ call sfftw_plan_many_dft(splans(17,nb),1,nz(nb),1,
> scpl_mb(Atest(1)),nz(nb),1,1,
> scpl_mb(Atest(1)),nz(nb),1,1,
> ibackward,FFTW_EXHAUSTIVE)
- call fftw_plan_many_dft(splans(18,nb),1,ny(nb),1,
+ call sfftw_plan_many_dft(splans(18,nb),1,ny(nb),1,
> scpl_mb(Atest(1)),ny(nb),1,1,
> scpl_mb(Atest(1)),ny(nb),1,1,
> ibackward,FFTW_EXHAUSTIVE)
- call fftw_plan_many_dft(splans(19,nb),1,ny(nb),1,
+ call sfftw_plan_many_dft(splans(19,nb),1,ny(nb),1,
> scpl_mb(Atest(1)),ny(nb),1,1,
> scpl_mb(Atest(1)),ny(nb),1,1,
> iforward,FFTW_EXHAUSTIVE)
- call fftw_plan_many_dft(splans(20,nb),1,nz(nb),1,
+ call sfftw_plan_many_dft(splans(20,nb),1,nz(nb),1,
> scpl_mb(Atest(1)),nz(nb),1,1,
> scpl_mb(Atest(1)),nz(nb),1,1,
> iforward,FFTW_EXHAUSTIVE)
@@ -388,7 +389,7 @@ subroutine D3dBs_fft_end(nb)
#ifdef FFTW3
do i=1,nplans
- if (splans(i,nb).ne.0) call fftw_destroy_plan(splans(i,nb))
+ if (splans(i,nb).ne.0) call sfftw_destroy_plan(splans(i,nb))
end do
#endif
@@ -497,7 +498,7 @@ subroutine D3dBs_cr_fft3b(nb,A)
#ifdef FFTW3
do q=1,nq(nb)
indx = 1+(q-1)*nxhz
- call fftw_execute_dft(pslans(1,nb),A(indx),A(indx))
+ call sfftw_execute_dft(splans(1,nb),A(indx),A(indx))
end do
#else
indx0 = 0
@@ -536,7 +537,7 @@ subroutine D3dBs_cr_fft3b(nb,A)
#ifdef FFTW3
do q=1,nq(nb)
indx = 1+(q-1)*nxhy
- call fftw_execute_dft(splans(2,nb),A(indx),A(indx))
+ call sfftw_execute_dft(splans(2,nb),A(indx),A(indx))
end do
#else
indx0 = 0
@@ -566,7 +567,7 @@ subroutine D3dBs_cr_fft3b(nb,A)
* *********************************************************************
#ifdef FFTW3
- call fftw_execute_dft_c2r(splans(3,nb),A,A)
+ call sfftw_execute_dft_c2r(splans(3,nb),A,A)
#else
@@ -595,7 +596,7 @@ subroutine D3dBs_cr_fft3b(nb,A)
* *****************************************************
#ifdef FFTW3
- call fftw_execute_dft(splans(11,nb),A,A)
+ call sfftw_execute_dft(splans(11,nb),A,A)
#else
@@ -615,7 +616,7 @@ subroutine D3dBs_cr_fft3b(nb,A)
* *** A(ny(nb),nz(nb),kx) <- fft1d^(-1)[A(ky,nz(nb),kx)] ***
* *************************************************************
#ifdef FFTW3
- call fftw_execute_dft(splans(12,nb),A,A)
+ call sfftw_execute_dft(splans(12,nb),A,A)
#else
offset=tid*(2*ny(nb)+15)
@@ -634,7 +635,7 @@ subroutine D3dBs_cr_fft3b(nb,A)
* *********************************************************************
#ifdef FFTW3
- call dfftw_execute_dft_c2r(splans(13,nb),A,A)
+ call sfftw_execute_dft_c2r(splans(13,nb),A,A)
#else
offset=tid*(2*nx(nb)+15)
@@ -842,7 +843,7 @@ subroutine D3dBs_rc_fft3f(nb,A)
* *** A(kx,ny(nb),nz(nb)) <- fft1d[A(nx(nb),ny(nb),nz(nb))] ***
* ****************************************************************
#ifdef FFTW3
- call dfftw_execute_dft_r2c(splans(4,nb),A,A)
+ call sfftw_execute_dft_r2c(splans(4,nb),A,A)
#else
offset=tid*(2*nx(nb)+15)
@@ -860,7 +861,7 @@ subroutine D3dBs_rc_fft3f(nb,A)
#ifdef FFTW3
do q=1,nq(nb)
indx = 1+(q-1)*nxhy
- call fftw_execute_dft(splans(5,nb),A(indx),A(indx))
+ call sfftw_execute_dft(splans(5,nb),A(indx),A(indx))
end do
#else
@@ -902,7 +903,7 @@ subroutine D3dBs_rc_fft3f(nb,A)
#ifdef FFTW3
do q=1,nq(nb)
indx = 1+(q-1)*nxhz
- call fftw_execute_dft(splans(6,nb),A(indx),A(indx))
+ call sfftw_execute_dft(splans(6,nb),A(indx),A(indx))
end do
#else
@@ -947,7 +948,7 @@ subroutine D3dBs_rc_fft3f(nb,A)
* *** A(kx,ny(nb),nz(nb)) <- fft1d[A(nx(nb),ny(nb),nz(nb))] ***
* ****************************************************************
#ifdef FFTW3
- call fftw_execute_dft_r2c(splans(14,nb),A,A)
+ call sfftw_execute_dft_r2c(splans(14,nb),A,A)
#else
offset=tid*(2*nx(nb)+15)
do i=tid+1,nq1(nb),nthr
@@ -964,7 +965,7 @@ subroutine D3dBs_rc_fft3f(nb,A)
* *** A(ky,nz(nb),kx) <- fft1d[A(ny(nb),nz(nb),kx)] ***
* ********************************************
#ifdef FFTW3
- call fftw_execute_dft(splans(15,nb),A,A)
+ call sfftw_execute_dft(splans(15,nb),A,A)
#else
offset=tid*(2*ny(nb)+15)
@@ -982,7 +983,7 @@ subroutine D3dBs_rc_fft3f(nb,A)
* *** A(kz,kx,ky) <- fft1d[A(nz(nb),kx,ky)] ***
* ************************************************
#ifdef FFTW3
- call fftw_execute_dft(splans(16,nb),A,A)
+ call sfftw_execute_dft(splans(16,nb),A,A)
#else
offset=tid*(2*nz(nb)+15)
do i=tid+1,nq3(nb),nthr
diff --git a/src/nwpw/nwpwlib/D3dB/D3dBs_pfft.F b/src/nwpw/nwpwlib/D3dB/D3dBs_pfft.F
index f8fbd77bf6..bdbc5c91ba 100644
--- a/src/nwpw/nwpwlib/D3dB/D3dBs_pfft.F
+++ b/src/nwpw/nwpwlib/D3dB/D3dBs_pfft.F
@@ -97,7 +97,7 @@ subroutine D3dBs_cr_pfft3b(nb,nbb,A)
#ifdef FFTW3
indx = i + indx0
- call fftw_execute_dft(splans(7,nb),A(indx),A(indx))
+ call sfftw_execute_dft(splans(7,nb),A(indx),A(indx))
#else
indx = i + indx0
@@ -140,7 +140,7 @@ subroutine D3dBs_cr_pfft3b(nb,nbb,A)
#ifdef FFTW3
indx = i + indx0
- call fftw_execute_dft(splans(8,nb),A(indx),A(indx))
+ call sfftw_execute_dft(splans(8,nb),A(indx),A(indx))
#else
indx = i + indx0
indx1 = indx
@@ -166,7 +166,7 @@ subroutine D3dBs_cr_pfft3b(nb,nbb,A)
* *************************************************
#ifdef FFTW3
- call fftw_execute_dft_c2r(splans(3,nb),A,A)
+ call sfftw_execute_dft_c2r(splans(3,nb),A,A)
#else
call cshift1_sfftb(nx(nb),ny(nb),nq(nb),1,A)
@@ -197,7 +197,7 @@ subroutine D3dBs_cr_pfft3b(nb,nbb,A)
indx = 1
do q=1,nq3(nb)
if (.not.log_mb(zero_row3(1,nbb)+q-1)) then
- call fftw_execute_dft(splans(17,nb),A(indx),A(indx))
+ call sfftw_execute_dft(splans(17,nb),A(indx),A(indx))
end if
indx = indx + nz(nb)
end do
@@ -229,7 +229,7 @@ subroutine D3dBs_cr_pfft3b(nb,nbb,A)
indx = 1
do q=1,nq2(nb)
if (.not.log_mb(zero_row2(1,nbb)+q-1)) then
- call fftw_execute_dft(splans(18,nb),A(indx),A(indx))
+ call sfftw_execute_dft(splans(18,nb),A(indx),A(indx))
end if
indx = indx + ny(nb)
end do
@@ -258,7 +258,7 @@ subroutine D3dBs_cr_pfft3b(nb,nbb,A)
* *********************************************************************
#ifdef FFTW3
- call fftw_execute_dft_c2r(splans(13,nb),A,A)
+ call sfftw_execute_dft_c2r(splans(13,nb),A,A)
#else
!indx = 1
@@ -368,7 +368,7 @@ subroutine D3dBs_rc_pfft3f(nb,nbb,A)
#ifdef FFTW3
- call dfftw_execute_dft_r2c(splans(4,nb),A,A)
+ call sfftw_execute_dft_r2c(splans(4,nb),A,A)
#else
indx = 1
@@ -396,7 +396,7 @@ subroutine D3dBs_rc_pfft3f(nb,nbb,A)
#ifdef FFTW3
indx = i + indx0
- call fftw_execute_dft(splans(9,nb),A(indx),A(indx))
+ call sfftw_execute_dft(splans(9,nb),A(indx),A(indx))
#else
indx = i + indx0
@@ -440,7 +440,7 @@ subroutine D3dBs_rc_pfft3f(nb,nbb,A)
#ifdef FFTW3
indx = i + indx0
- call fftw_execute_dft(splans(10,nb),A(indx),A(indx))
+ call sfftw_execute_dft(splans(10,nb),A(indx),A(indx))
#else
indx = i + indx0
@@ -480,7 +480,7 @@ subroutine D3dBs_rc_pfft3f(nb,nbb,A)
* ********************************************
#ifdef FFTW3
- call fftw_execute_dft_r2c(splans(14,nb),A,A)
+ call sfftw_execute_dft_r2c(splans(14,nb),A,A)
#else
!indx = 1
@@ -506,7 +506,7 @@ subroutine D3dBs_rc_pfft3f(nb,nbb,A)
indx = 1
do q=1,nq2(nb)
if (.not.log_mb(zero_row2(1,nbb)+q-1)) then
- call fftw_execute_dft(splans(19,nb),A(indx),A(indx))
+ call sfftw_execute_dft(splans(19,nb),A(indx),A(indx))
end if
indx = indx + ny(nb)
end do
@@ -538,7 +538,7 @@ subroutine D3dBs_rc_pfft3f(nb,nbb,A)
indx = 1
do q=1,nq3(nb)
if (.not.log_mb(zero_row3(1,nbb)+q-1)) then
- call fftw_execute_dft(splans(20,nb),A(indx),A(indx))
+ call sfftw_execute_dft(splans(20,nb),A(indx),A(indx))
end if
indx = indx + nz(nb)
end do
@@ -660,7 +660,7 @@ subroutine D3dBs_cr_mpfft3b(nb,nbb,m,A)
#ifdef FFTW3
indx = i+indx0+shift0
- call fftw_execute_dft(splans(7,nb),A(indx),A(indx))
+ call sfftw_execute_dft(splans(7,nb),A(indx),A(indx))
#else
indx = i + indx0
@@ -710,7 +710,7 @@ subroutine D3dBs_cr_mpfft3b(nb,nbb,m,A)
#ifdef FFTW3
indx = i+indx0+shift0
- call fftw_execute_dft(splans(8,nb),A(indx),A(indx))
+ call sfftw_execute_dft(splans(8,nb),A(indx),A(indx))
#else
indx = i + indx0
indx1 = indx
@@ -736,7 +736,7 @@ subroutine D3dBs_cr_mpfft3b(nb,nbb,m,A)
* *********************************************************************
#ifdef FFTW3
- call fftw_execute_dft_c2r(splans(3,nb),A(shift0),A(shift0))
+ call sfftw_execute_dft_c2r(splans(3,nb),A(shift0),A(shift0))
#else
call cshift1_sfftb(nx(nb),ny(nb),nq(nb),1,A(shift))
@@ -774,7 +774,7 @@ subroutine D3dBs_cr_mpfft3b(nb,nbb,m,A)
if (.not.log_mb(zero_row3(1,nbb)+q-1)) then
#ifdef FFTW3
- call fftw_execute_dft(splans(17,nb),
+ call sfftw_execute_dft(splans(17,nb),
> A(indx+shift0),A(indx+shift0))
#else
call scfftb(nz(nb),A(shift0+indx),scpl_mb(tmpz(1,nb)))
@@ -798,7 +798,7 @@ subroutine D3dBs_cr_mpfft3b(nb,nbb,m,A)
if (.not.log_mb(zero_row2(1,nbb)+q-1)) then
#ifdef FFTW3
- call fftw_execute_dft(splans(18,nb),
+ call sfftw_execute_dft(splans(18,nb),
> A(indx+shift0),A(indx+shift0))
#else
call scfftb(ny(nb),A(shift0+indx),scpl_mb(tmpy(1,nb)))
@@ -818,7 +818,7 @@ subroutine D3dBs_cr_mpfft3b(nb,nbb,m,A)
* *********************************************************************
#ifdef FFTW3
- call fftw_execute_dft_c2r(splans(13,nb),A(shift0),A(shift0))
+ call sfftw_execute_dft_c2r(splans(13,nb),A(shift0),A(shift0))
#else
call cshift1_sfftb(nx(nb),nq1(nb),1,1,A(shift))
@@ -903,7 +903,7 @@ subroutine D3dBs_pfftfx(nbb,A,tmp1,tmp2,request,reqcnt)
call nwpw_timing_start(31)
#ifdef FFTW3
- call dfftw_execute_dft_r2c(splans(4,id),A,A)
+ call sfftw_execute_dft_r2c(splans(4,id),A,A)
#else
@@ -937,7 +937,7 @@ subroutine D3dBs_pfftfx(nbb,A,tmp1,tmp2,request,reqcnt)
#ifdef FFTW3
- call fftw_execute_dft_r2c(splans(14,id),A,A)
+ call sfftw_execute_dft_r2c(splans(14,id),A,A)
#else
@@ -1030,7 +1030,7 @@ subroutine D3dBs_pfftfx0(nbb,tmp1,tmp2,request,reqcnt)
call nwpw_timing_start(31)
#ifdef FFTW3
- call fftw_execute_dft_r2c(splans(4,id),tmp1,tmp1)
+ call sfftw_execute_dft_r2c(splans(4,id),tmp1,tmp1)
#else
@@ -1059,7 +1059,7 @@ subroutine D3dBs_pfftfx0(nbb,tmp1,tmp2,request,reqcnt)
call nwpw_timing_start(31)
#ifdef FFTW3
- call fftw_execute_dft_r2c(splans(14,id),tmp1,tmp1)
+ call sfftw_execute_dft_r2c(splans(14,id),tmp1,tmp1)
#else
@@ -1154,7 +1154,7 @@ subroutine D3dBs_pfftfy(nbb,tmp1,tmp2,request,reqcnt)
indx2 = indx2 + 1
if (.not.log_mb(zero_row2(1,nbb)+indx2-1)) then
indx = i + indx0
- call fftw_execute_dft(splans(9,1),tmp1(indx),tmp1(indx))
+ call sfftw_execute_dft(splans(9,1),tmp1(indx),tmp1(indx))
end if
end do
indx0 = indx0 + nxhy
@@ -1214,7 +1214,7 @@ subroutine D3dBs_pfftfy(nbb,tmp1,tmp2,request,reqcnt)
indx = 1
do q=1,nq2(id)
if (.not.log_mb(zero_row2(1,nbb)+q-1)) then
- call fftw_execute_dft(splans(19,1),tmp1(indx),tmp1(indx))
+ call sfftw_execute_dft(splans(19,1),tmp1(indx),tmp1(indx))
end if
indx = indx + ny(id)
end do
@@ -1333,7 +1333,7 @@ subroutine D3dBs_pfftfz(nbb,tmp1,tmp2,request,reqcnt)
#ifdef FFTW3
indx = i + indx0
- call fftw_execute_dft(splans(10,1),tmp2(indx),tmp2(indx))
+ call sfftw_execute_dft(splans(10,1),tmp2(indx),tmp2(indx))
#else
indx = i + indx0
@@ -1374,7 +1374,7 @@ subroutine D3dBs_pfftfz(nbb,tmp1,tmp2,request,reqcnt)
indx = 1
do q=1,nq3(id)
if (.not.log_mb(zero_row3(1,nbb)+q-1)) then
- call fftw_execute_dft(splans(20,1),tmp2(indx),tmp2(indx))
+ call sfftw_execute_dft(splans(20,1),tmp2(indx),tmp2(indx))
end if
indx = indx + nz(id)
end do
@@ -1605,7 +1605,7 @@ subroutine D3dBs_pfftbz(nbb,tmp1,tmp2,request,reqcnt)
#ifdef FFTW3
indx = i + indx0
- call fftw_execute_dft(splans(7,1),tmp1(indx),tmp1(indx))
+ call sfftw_execute_dft(splans(7,1),tmp1(indx),tmp1(indx))
#else
indx = i + indx0
@@ -1652,7 +1652,7 @@ subroutine D3dBs_pfftbz(nbb,tmp1,tmp2,request,reqcnt)
indx = 1
do q=1,nq3(id)
if (.not.log_mb(zero_row3(1,nbb)+q-1)) then
- call fftw_execute_dft(splans(17,1),tmp1(indx),tmp1(indx))
+ call sfftw_execute_dft(splans(17,1),tmp1(indx),tmp1(indx))
end if
indx = indx + nz(id)
end do
@@ -1768,7 +1768,7 @@ subroutine D3dBs_pfftby(nbb,tmp1,tmp2,request,reqcnt)
#ifdef FFTW3
indx = i + indx0
- call fftw_execute_dft(splans(8,id),tmp2(indx),tmp2(indx))
+ call sfftw_execute_dft(splans(8,id),tmp2(indx),tmp2(indx))
#else
indx = i + indx0
@@ -1811,7 +1811,7 @@ subroutine D3dBs_pfftby(nbb,tmp1,tmp2,request,reqcnt)
indx = 1
do q=1,nq2(id)
if (.not.log_mb(zero_row2(1,nbb)+q-1)) then
- call fftw_execute_dft(splans(18,id),tmp2(indx),tmp2(indx))
+ call sfftw_execute_dft(splans(18,id),tmp2(indx),tmp2(indx))
end if
indx = indx + ny(id)
end do
@@ -1912,7 +1912,7 @@ subroutine D3dBs_pfftbx(nbb,tmp1,tmp2,request,reqcnt)
#ifdef FFTW3
- call fftw_execute_dft_c2r(splans(3,id),tmp2,tmp2)
+ call sfftw_execute_dft_c2r(splans(3,id),tmp2,tmp2)
#else
#ifdef NUSE_OPENMP
@@ -1956,7 +1956,7 @@ subroutine D3dBs_pfftbx(nbb,tmp1,tmp2,request,reqcnt)
* *********************************************************************
#ifdef FFTW3
- call fftw_execute_dft_c2r(splans(13,id),tmp1,tmp1)
+ call sfftw_execute_dft_c2r(splans(13,id),tmp1,tmp1)
#else
indx = 1
diff --git a/src/nwpw/nwpwlib/D3dB/GNUmakefile b/src/nwpw/nwpwlib/D3dB/GNUmakefile
index df7b8b7068..ec1fa61c42 100644
--- a/src/nwpw/nwpwlib/D3dB/GNUmakefile
+++ b/src/nwpw/nwpwlib/D3dB/GNUmakefile
@@ -52,5 +52,7 @@ endif
ifeq ($(USE_FFTW3),y)
LIB_DEFINES += -DFFTW3
- LIB_INCLUDES += -I$(FFTW3_INCLUDE)
+ ifdef FFTW3_INCLUDE
+ LIB_INCLUDES += -I$(FFTW3_INCLUDE)
+ endif
endif
From 376f86f96eb982e83f10514e9dcd994564f973b4 Mon Sep 17 00:00:00 2001
From: Eric Bylaska <bylaska@gmail.com>
Date: Thu, 8 Jun 2023 15:41:50 -0700
Subject: [PATCH] Fixed singlet precision fftw3 linking. In general, fftw3
should not be used by most users, but it is included for perfmance testing
and cross checking...EJB
---
src/config/makefile.h | 2 +-
1 file changed, 1 insertion(+), 1 deletion(-)
diff --git a/src/config/makefile.h b/src/config/makefile.h
index 1f2ff5c472..8b2b667bd9 100644
--- a/src/config/makefile.h
+++ b/src/config/makefile.h
@@ -3622,7 +3622,7 @@ endif
# FFTW3 library inclusion
ifdef USE_FFTW3
ifndef LIBFFTW3
- LIBFFTW3 = -lfftw3
+ LIBFFTW3 = -lfftw3 -lfftw3f
endif
ifdef FFTW3_LIB
CORE_LIBS += -L$(FFTW3_LIB)
From c89fc9d1eca6689bce12564a63fdea95d962a123 Mon Sep 17 00:00:00 2001
From: edoapra <edoardo.apra@gmail.com>
Date: Thu, 8 Jun 2023 17:37:13 -0700
Subject: [PATCH] fix for including system header fftw3.f
---
src/nwpw/nwpwlib/D3dB/D3dB-new.F | 3 +--
src/nwpw/nwpwlib/D3dB/D3dBs-new.F | 3 +--
2 files changed, 2 insertions(+), 4 deletions(-)
diff --git a/src/nwpw/nwpwlib/D3dB/D3dB-new.F b/src/nwpw/nwpwlib/D3dB/D3dB-new.F
index 2159707831..6249f91710 100644
--- a/src/nwpw/nwpwlib/D3dB/D3dB-new.F
+++ b/src/nwpw/nwpwlib/D3dB/D3dB-new.F
@@ -1183,8 +1183,7 @@ subroutine D3dB_fft_init(nb)
common / D3dB_fft / tmpx,tmpy,tmpz
#ifdef FFTW3
-!#include "fftw3.fh"
-#include "fftw3.f"
+#include <fftw3.f>
integer Atest(2),nxh,nxhz,nxhy
#endif
diff --git a/src/nwpw/nwpwlib/D3dB/D3dBs-new.F b/src/nwpw/nwpwlib/D3dB/D3dBs-new.F
index 8ddfddad34..4b71e4cf29 100644
--- a/src/nwpw/nwpwlib/D3dB/D3dBs-new.F
+++ b/src/nwpw/nwpwlib/D3dB/D3dBs-new.F
@@ -195,8 +195,7 @@ subroutine D3dBs_fft_init(nb)
common / D3dBs_fft / tmpx,tmpy,tmpz
#ifdef FFTW3
-!#include "fftw3.fh"
-#include "fftw3.f"
+#include <fftw3.f>
integer Atest(2),nxh,nxhz,nxhy
#endif

11
var/spack/repos/builtin/packages/nwchem/package.py
View file

@ -30,12 +30,23 @@ class Nwchem(Package):
variant("openmp", default=False, description="Enables OpenMP support")
variant("mpipr", default=False, description="Enables ARMCI with progress rank")
variant("fftw3", default=False, description="Link against the FFTW library")
# This patch is for the modification of the build system (e.g. compiler flags) and
# Fortran syntax to enable the compilation with Fujitsu compilers. The modification
# will be merged to the next release of NWChem (see https://github.com/nwchemgit/nwchem/issues/347
# for more detail.
patch("fj.patch", when="@7.0.2 %fj")
# This patch is for linking the FFTW library in NWChem.
# It applys only to the 7.2.0 source code.
# will be merged to the next release of NWChem (see https://github.com/nwchemgit/nwchem/issues/792
# for more detail.
# This patch is the combination of the following commits
# https://github.com/nwchemgit/nwchem/commit/b4ec4ade1af434bc80470d6874aebf6fdcd12489
# https://github.com/nwchemgit/nwchem/commit/376f86f96eb982e83f10514e9dcd994564f973b4
# https://github.com/nwchemgit/nwchem/commit/c89fc9d1eca6689bce12564a63fdea95d962a123
# Prior versions of NWChem, including 7.0.2, were not able to link with FFTW
patch("fftw_splans.patch", when="@7.2.0")
depends_on("blas")
depends_on("lapack")