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/dports/science/nwchem-data/nwchem-7.0.2-release/src/ccsd/
H A Dccsd_tengy_bgp.F10 subroutine ccsd_tengy_bgp(f1n,f1t,f2n,f2t,f3n,f3t,f4n,f4t, argument
17 double precision f1n(nvir,nvir),f1t(nvir,nvir)
37 e1 = f1n(c,b) + f4n(c,b) - 2d0*( f2n(c,b) + f3n(c,b) )
38 e2 = e1 + 3d0*f1n(c,b)
41 e4 = e3 + f2n(c,b) - 2d0*( f3t(c,b) + f4n(c,b) + f1n(c,b)
48 t2 = f1n(c,b) + f2t(c,b) + f4n(c,b)
56 t8 = t1*t3 - f1n(c,b)*t5 +3d0*( f1n(c,b)*f1n(c,b) + t7 )
65 1 + 3d0*( t6*f1n(b,c) + f2t(c,b)*f2n(b,c) ) ) * s0
H A Dccsd_tengy_omp.F1 subroutine ccsd_tengy_omp(f1n,f1t,f2n,f2t,f3n,f3t,f4n,f4t, argument
10 double precision f1n(nvir,nvir),f1t(nvir,nvir)
33 & (f1t(b,c)+f1n(c,b)+f2t(c,b)+f3n(b,c)+f4n(c,b))*
37 & (f1n(b,c)+f1t(c,b)+f2n(c,b)+f3n(c,b))*
41 & f1n(b,c)*(f1n(b,c)+f3n(c,b)+two*f4t(c,b))+
47 & f1n(b,c)+f2t(b,c)+f3n(c,b))
48 & +four*(f3n(b,c)+f4t(b,c)+f1n(c,b)))
51 & ( f1n(b,c)+f4n(b,c)+f1t(c,b)
H A Dccsd_tengy.F1 subroutine ccsd_tengy(f1n,f1t,f2n,f2t,f3n,f3t,f4n,f4t, argument
10 double precision f1n(nvir,nvir),f1t(nvir,nvir)
28 & (f1t(b,c)+f1n(c,b)+f2t(c,b)+f3n(b,c)+f4n(c,b))*
32 & (f1n(b,c)+f1t(c,b)+f2n(c,b)+f3n(c,b))*
36 & f1n(b,c)*(f1n(b,c)+f3n(c,b)+two*f4t(c,b))+
42 & f1n(b,c)+f2t(b,c)+f3n(c,b))
43 & +four*(f3n(b,c)+f4t(b,c)+f1n(c,b)))
45 & ( f1n(b,c)+f4n(b,c)+f1t(c,b)
H A Dccsd_trpdrv_omp.F.pre-fusion2 & f1n,f1t,f2n,f2t,f3n,f3t,f4n,f4t,eorb,einv,
17 double precision f1n(nvir,nvir),f1t(nvir,nvir)
120 !$omp& shared(f1n,f2n,f3n,f4n,f1t,f2t,f3t,f4t)
138 2 f1n,nvir)
141 2 f1n,nvir)
268 & f1n(b,c)*(f1n(b,c)+f3n(c,b)+2*f4t(c,b))+
273 & f1n(b,c)+f2t(b,c)+f3n(c,b))
276 & ( f1n(b,c)+f4n(b,c)+f1t(c,b)
315 & ( f1n(b,c)+f2t(b,c)+f4t(c,b)
320 & ( f1t(b,c)+f4t(b,c)+f1n(c,b)
[all …]
H A Dccsd_trpdrv_offload.F6 & f1n,f1t,f2n,f2t,f3n,f3t,f4n,f4t,eorb,
30 double precision f1n(nvir,nvir),f1t(nvir,nvir)
180 I nocopy(f1n:length(n_nvir) ALLOC)
330 I nocopy(f1n:length(n_nvir) REUSE)
374 2 f1n,nvir)
377 2 f1n,nvir)
447 & f1n(b,c)*(f1n(b,c)+f3n(c,b)+2*f4t(c,b))+
520 I nocopy(f1n:length(n_nvir) FREE)
678 2 f1n,nvir)
681 2 f1n,nvir)
[all …]
H A Dccsd_trpdrv_omp.F2 & f1n,f1t,f2n,f2t,f3n,f3t,f4n,f4t,eorb,
26 double precision, intent(in) :: f1n(nvir,nvir),f1t(nvir,nvir)
286 2 f1n,nvir)
289 2 f1n,nvir)
378 & (f1n(b,c)+f1t(c,b)+f2n(c,b)+f3n(c,b))*
381 & f1n(b,c)*(f1n(b,c)+f3n(c,b)+2*f4t(c,b))+
395 & f1n(b,c)+f2t(b,c)+f3n(c,b))
396 & +4*(f3n(b,c)+f4t(b,c)+f1n(c,b)))
398 & ( f1n(b,c)+f4n(b,c)+f1t(c,b)
401 & ( f1n(b,c)+f2t(b,c)+f4t(c,b)
[all …]
H A Dccsd_trpdrv_omp_mixprec.F45 real(kind=sp), allocatable :: f1n(:,:), f1t(:,:)
313 1 sTkj(offv),nvir,0.0,f1n,nvir)
318 1 sKkj(offo),nocc,1.0,f1n,nvir)
426 & (f1t(b,c)+f1n(c,b)+f2t(c,b)
433 & f1n(b,c)*(f1n(b,c)+f3n(c,b)+2*f4t(c,b))+
436 & (f1n(b,c)+f1t(c,b)+f2n(c,b)
448 & f1n(b,c)+f2t(b,c)+f3n(c,b))
451 & ( f1n(b,c)+f4n(b,c)+f1t(c,b)
454 & ( f1n(b,c)+f2t(b,c)+f4t(c,b)
459 & ( f1t(b,c)+f4t(b,c)+f1n(c,b)
[all …]
H A Dccsd_aux.F19 subroutine prtfmat(f1n,f1t,f2n,f2t,f3n,f3t,f4n,f4t,nvir) argument
22 double precision f1n(nvir,nvir),f1t(nvir,nvir),f2n(nvir,nvir), local
31 write(6,100)b,c,f1n(b,c),f1t(b,c),f2n(b,c),f2t(b,c),
H A Dccsd_trpdrv.F2 & f1n,f1t,f2n,f2t,f3n,f3t,f4n,f4t,eorb,
16 & f1n(*),f1t(*),f2n(*),
188 call dcopy(lnvv,zip,0,f1n,1)
200 $ Tkj(1+(k-klo)*lnvv),f1n,f2n,f3n,f4n,
214 $ f1n,f2n,
226 call prtfmat(f1n,f1t,f2n,f2t,f3n,f3t,f4n,
233 call ccsd_tengy(f1n,f1t,f2n,f2t,f3n,f3t,f4n,
240 call ccsd_tengy(f1t,f1n,f2t,f2n,
H A Dccsd_tengy_bgp2.F9 subroutine ccsd_tengy_bgp2(f1n,f1t,f2n,f2t,f3n,f3t,f4n,f4t, argument
15 double precision f1n(nvir,nvir),f1t(nvir,nvir)
46 af1n = LOADFP( f1n( c,b ) )
88 af1n = LOADFP( f1n( c,b ) )
113 bf1n = LOADFP( f1n( b,c ) )
127 cf1n = LOADFP( f1n( c,b+1 ) )
155 ef1n = LOADFP( f1n( b,c+1 ) )
H A Dccsd_trpdrv_bgp2.F2 & f1n,f1t,f2n,f2t,f3n,f3t,f4n,f4t,eorb,
16 & f1n(*),f1t(*),f2n(*),
320 call dfill(lnvv,zip,f1n,1)
335 $ Tkj(1+(k-klo)*lnvv),f1n,f2n,f3n,f4n,
363 $ f1n,f2n,
395 call ccsd_tengy_bgp2(f1n,f1t,f2n,f2t,
412 call ccsd_tengy_bgp2(f1t,f1n,f2t,f2n,
H A Dccsd_trpdrv_nb.F2 & f1n,f1t,f2n,f2t,f3n,f3t,f4n,f4t,eorb,
22 & f1n(*),f1t(*),f2n(*),
386 call dfill(lnvv,zip,f1n,1)
427 $ f1n,f2n,f3n,f4n,nocc,nvir)
491 $ f1n,f2n,f3n,f4n,nocc,nvir)
564 call ccsd_tengy(f1n,f1t,f2n,f2t,
579 call ccsd_tengy(f1t,f1n,f2t,f2n,
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/ccsd/
H A Dccsd_tengy_bgp.F10 subroutine ccsd_tengy_bgp(f1n,f1t,f2n,f2t,f3n,f3t,f4n,f4t, argument
17 double precision f1n(nvir,nvir),f1t(nvir,nvir)
37 e1 = f1n(c,b) + f4n(c,b) - 2d0*( f2n(c,b) + f3n(c,b) )
38 e2 = e1 + 3d0*f1n(c,b)
41 e4 = e3 + f2n(c,b) - 2d0*( f3t(c,b) + f4n(c,b) + f1n(c,b)
48 t2 = f1n(c,b) + f2t(c,b) + f4n(c,b)
56 t8 = t1*t3 - f1n(c,b)*t5 +3d0*( f1n(c,b)*f1n(c,b) + t7 )
65 1 + 3d0*( t6*f1n(b,c) + f2t(c,b)*f2n(b,c) ) ) * s0
H A Dccsd_tengy_omp.F1 subroutine ccsd_tengy_omp(f1n,f1t,f2n,f2t,f3n,f3t,f4n,f4t, argument
10 double precision f1n(nvir,nvir),f1t(nvir,nvir)
33 & (f1t(b,c)+f1n(c,b)+f2t(c,b)+f3n(b,c)+f4n(c,b))*
37 & (f1n(b,c)+f1t(c,b)+f2n(c,b)+f3n(c,b))*
41 & f1n(b,c)*(f1n(b,c)+f3n(c,b)+two*f4t(c,b))+
47 & f1n(b,c)+f2t(b,c)+f3n(c,b))
48 & +four*(f3n(b,c)+f4t(b,c)+f1n(c,b)))
51 & ( f1n(b,c)+f4n(b,c)+f1t(c,b)
H A Dccsd_tengy.F1 subroutine ccsd_tengy(f1n,f1t,f2n,f2t,f3n,f3t,f4n,f4t, argument
10 double precision f1n(nvir,nvir),f1t(nvir,nvir)
28 & (f1t(b,c)+f1n(c,b)+f2t(c,b)+f3n(b,c)+f4n(c,b))*
32 & (f1n(b,c)+f1t(c,b)+f2n(c,b)+f3n(c,b))*
36 & f1n(b,c)*(f1n(b,c)+f3n(c,b)+two*f4t(c,b))+
42 & f1n(b,c)+f2t(b,c)+f3n(c,b))
43 & +four*(f3n(b,c)+f4t(b,c)+f1n(c,b)))
45 & ( f1n(b,c)+f4n(b,c)+f1t(c,b)
H A Dccsd_trpdrv_omp.F.pre-fusion2 & f1n,f1t,f2n,f2t,f3n,f3t,f4n,f4t,eorb,einv,
17 double precision f1n(nvir,nvir),f1t(nvir,nvir)
120 !$omp& shared(f1n,f2n,f3n,f4n,f1t,f2t,f3t,f4t)
138 2 f1n,nvir)
141 2 f1n,nvir)
268 & f1n(b,c)*(f1n(b,c)+f3n(c,b)+2*f4t(c,b))+
273 & f1n(b,c)+f2t(b,c)+f3n(c,b))
276 & ( f1n(b,c)+f4n(b,c)+f1t(c,b)
315 & ( f1n(b,c)+f2t(b,c)+f4t(c,b)
320 & ( f1t(b,c)+f4t(b,c)+f1n(c,b)
[all …]
H A Dccsd_trpdrv_offload.F6 & f1n,f1t,f2n,f2t,f3n,f3t,f4n,f4t,eorb,
30 double precision f1n(nvir,nvir),f1t(nvir,nvir)
180 I nocopy(f1n:length(n_nvir) ALLOC)
330 I nocopy(f1n:length(n_nvir) REUSE)
374 2 f1n,nvir)
377 2 f1n,nvir)
447 & f1n(b,c)*(f1n(b,c)+f3n(c,b)+2*f4t(c,b))+
520 I nocopy(f1n:length(n_nvir) FREE)
678 2 f1n,nvir)
681 2 f1n,nvir)
[all …]
H A Dccsd_trpdrv_omp.F4 & f1n,f1t,f2n,f2t,f3n,f3t,f4n,f4t,eorb,
28 double precision, intent(in) :: f1n(nvir,nvir),f1t(nvir,nvir)
302 2 f1n,nvir)
305 2 f1n,nvir)
417 & (f1n(b,c)+f1t(c,b)+f2n(c,b)+f3n(c,b))*
420 & f1n(b,c)*(f1n(b,c)+f3n(c,b)+2*f4t(c,b))+
434 & f1n(b,c)+f2t(b,c)+f3n(c,b))
435 & +4*(f3n(b,c)+f4t(b,c)+f1n(c,b)))
437 & ( f1n(b,c)+f4n(b,c)+f1t(c,b)
440 & ( f1n(b,c)+f2t(b,c)+f4t(c,b)
[all …]
H A Dccsd_trpdrv_omp_mixprec.F45 real(kind=sp), allocatable :: f1n(:,:), f1t(:,:)
313 1 sTkj(offv),nvir,0.0,f1n,nvir)
318 1 sKkj(offo),nocc,1.0,f1n,nvir)
426 & (f1t(b,c)+f1n(c,b)+f2t(c,b)
433 & f1n(b,c)*(f1n(b,c)+f3n(c,b)+2*f4t(c,b))+
436 & (f1n(b,c)+f1t(c,b)+f2n(c,b)
448 & f1n(b,c)+f2t(b,c)+f3n(c,b))
451 & ( f1n(b,c)+f4n(b,c)+f1t(c,b)
454 & ( f1n(b,c)+f2t(b,c)+f4t(c,b)
459 & ( f1t(b,c)+f4t(b,c)+f1n(c,b)
[all …]
H A Dccsd_trpdrv_openacc.F26 double precision, allocatable, device :: f1n(:,:)
135 allocate( f1n(1:nvir,1:nvir), stat=alloc_error)
339 & f1n,nv4)
347 & f1n,nv4)
513 & f1n(b,c)*(f1n(b,c)+f3n(c,b)+2*f4t(c,b))+
527 & f1n(b,c)+f2t(b,c)+f3n(c,b))
528 & +4*(f3n(b,c)+f4t(b,c)+f1n(c,b)))
530 & ( f1n(b,c)+f4n(b,c)+f1t(c,b)
533 & ( f1n(b,c)+f2t(b,c)+f4t(c,b)
538 & ( f1t(b,c)+f4t(b,c)+f1n(c,b)
[all …]
H A Dccsd_aux.F19 subroutine prtfmat(f1n,f1t,f2n,f2t,f3n,f3t,f4n,f4t,nvir) argument
22 double precision f1n(nvir,nvir),f1t(nvir,nvir),f2n(nvir,nvir), local
31 write(6,100)b,c,f1n(b,c),f1t(b,c),f2n(b,c),f2t(b,c),
H A Dccsd_trpdrv.F2 & f1n,f1t,f2n,f2t,f3n,f3t,f4n,f4t,eorb,
16 & f1n(*),f1t(*),f2n(*),
188 call dcopy(lnvv,zip,0,f1n,1)
200 $ Tkj(1+(k-klo)*lnvv),f1n,f2n,f3n,f4n,
214 $ f1n,f2n,
226 call prtfmat(f1n,f1t,f2n,f2t,f3n,f3t,f4n,
233 call ccsd_tengy(f1n,f1t,f2n,f2t,f3n,f3t,f4n,
240 call ccsd_tengy(f1t,f1n,f2t,f2n,
H A Dccsd_tengy_bgp2.F9 subroutine ccsd_tengy_bgp2(f1n,f1t,f2n,f2t,f3n,f3t,f4n,f4t, argument
15 double precision f1n(nvir,nvir),f1t(nvir,nvir)
46 af1n = LOADFP( f1n( c,b ) )
88 af1n = LOADFP( f1n( c,b ) )
113 bf1n = LOADFP( f1n( b,c ) )
127 cf1n = LOADFP( f1n( c,b+1 ) )
155 ef1n = LOADFP( f1n( b,c+1 ) )
H A Dccsd_trpdrv_bgp2.F2 & f1n,f1t,f2n,f2t,f3n,f3t,f4n,f4t,eorb,
16 & f1n(*),f1t(*),f2n(*),
320 call dfill(lnvv,zip,f1n,1)
335 $ Tkj(1+(k-klo)*lnvv),f1n,f2n,f3n,f4n,
363 $ f1n,f2n,
395 call ccsd_tengy_bgp2(f1n,f1t,f2n,f2t,
412 call ccsd_tengy_bgp2(f1t,f1n,f2t,f2n,
/dports/devel/fossil/fossil-src-2.17/test/
H A Dmerge_exe.test63 fossil mv --hard f1 f1n
64 setx f1n 1
84 RENAME f1 -> f1n
87 foreach {fn isexe} {f0 1 f1n 1 f2 1 f3 0 f4 0} {

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