Home
last modified time | relevance | path

Searched refs:f4t (Results 1 – 25 of 42) sorted by relevance

12

/dports/science/nwchem-data/nwchem-7.0.2-release/src/ccsd/
H A Dccsd_tengy_omp.F1 subroutine ccsd_tengy_omp(f1n,f1t,f2n,f2t,f3n,f3t,f4n,f4t, argument
13 double precision f4n(nvir,nvir),f4t(nvir,nvir)
34 & (f1t(b,c)-two*f2t(b,c)-two*f3t(b,c)+f4t(b,c))
38 & (two*f1t(b,c)-f2t(b,c)-f3t(b,c)+two*f4t(b,c))
41 & f1n(b,c)*(f1n(b,c)+f3n(c,b)+two*f4t(c,b))+
42 & f2n(b,c)*f2t(c,b)+f3n(b,c)*f4t(b,c))
48 & +four*(f3n(b,c)+f4t(b,c)+f1n(c,b)))
H A Dccsd_tengy.F1 subroutine ccsd_tengy(f1n,f1t,f2n,f2t,f3n,f3t,f4n,f4t, argument
13 double precision f4n(nvir,nvir),f4t(nvir,nvir)
29 & (f1t(b,c)-two*f2t(b,c)-two*f3t(b,c)+f4t(b,c))
33 & (two*f1t(b,c)-f2t(b,c)-f3t(b,c)+two*f4t(b,c))
36 & f1n(b,c)*(f1n(b,c)+f3n(c,b)+two*f4t(c,b))+
37 & f2n(b,c)*f2t(c,b)+f3n(b,c)*f4t(b,c))
43 & +four*(f3n(b,c)+f4t(b,c)+f1n(c,b)))
H A Dccsd_tengy_bgp.F10 subroutine ccsd_tengy_bgp(f1n,f1t,f2n,f2t,f3n,f3t,f4n,f4t, argument
20 double precision f4n(nvir,nvir),f4t(nvir,nvir)
42 1 - 2d0*( f3n(c,b) + f4t(c,b) ) )
49 t9 = f1t(c,b) + f4t(c,b)
54 t6 = f3n(c,b) + 2d0*f4t(c,b)
55 t7 = f3n(c,b) * f4t(c,b)
59 z9 = f1t(b,c) + f4t(b,c)
H A Dccsd_trpdrv_omp.F.pre-fusion2 & f1n,f1t,f2n,f2t,f3n,f3t,f4n,f4t,eorb,einv,
20 double precision f4n(nvir,nvir),f4t(nvir,nvir)
120 !$omp& shared(f1n,f2n,f3n,f4n,f1t,f2t,f3t,f4t)
187 2 f4t,nvir)
190 2 f4t,nvir)
269 & f2n(b,c)*f2t(c,b)+f3n(b,c)*f4t(b,c))
274 & +4*(f3n(b,c)+f4t(b,c)+f1n(c,b)))
315 & ( f1n(b,c)+f2t(b,c)+f4t(c,b)
316 & -2*(f3n(b,c)+f4t(b,c)+f2t(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,
33 double precision f4n(nvir,nvir),f4t(nvir,nvir)
187 I nocopy(f4t:length(n_nvir) ALLOC)
337 I nocopy(f4t:length(n_nvir) REUSE)
423 2 f4t,nvir)
426 2 f4t,nvir)
467 & ( f1n(b,c)+f2t(b,c)+f4t(c,b)
527 I nocopy(f4t:length(n_nvir) FREE)
574 double precision f4n(nvir,nvir),f4t(nvir,nvir)
727 2 f4t,nvir)
[all …]
H A Dccsd_trpdrv_omp.F2 & f1n,f1t,f2n,f2t,f3n,f3t,f4n,f4t,eorb,
29 double precision, intent(in) :: f4n(nvir,nvir),f4t(nvir,nvir)
335 2 f4t,nvir)
338 2 f4t,nvir)
376 & (f1t(b,c)-2*f2t(b,c)-2*f3t(b,c)+f4t(b,c))
381 & f1n(b,c)*(f1n(b,c)+f3n(c,b)+2*f4t(c,b))+
382 & f2n(b,c)*f2t(c,b)+f3n(b,c)*f4t(b,c))
396 & +4*(f3n(b,c)+f4t(b,c)+f1n(c,b)))
401 & ( f1n(b,c)+f2t(b,c)+f4t(c,b)
402 & -2*(f3n(b,c)+f4t(b,c)+f2t(c,b)+
[all …]
H A Dccsd_trpdrv_omp_mixprec.F48 real(kind=sp), allocatable :: f4n(:,:), f4t(:,:)
156 allocate( f4t(nvir,nvir), stat=alloc_error_sp(22) )
383 1 nvir,sTij,nvir,0.0,f4t,nvir)
388 1 nvir,sJij,nocc,1.0,f4t,nvir)
434 & f2n(b,c)*f2t(c,b)+f3n(b,c)*f4t(b,c))
437 & +f3t(b,c)+f4t(c,b))*
449 & +4*(f3n(b,c)+f4t(b,c)+f1n(c,b)))
454 & ( f1n(b,c)+f2t(b,c)+f4t(c,b)
455 & -2*(f3n(b,c)+f4t(b,c)+f2t(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
24 & f4n(nvir,nvir),f4t(nvir,nvir)
32 & f3n(b,c),f3t(b,c),f4n(b,c),f4t(b,c)
H A Dccsd_trpdrv.F2 & f1n,f1t,f2n,f2t,f3n,f3t,f4n,f4t,eorb,
17 & f2t(*),f3n(*),f3t(*),f4n(*),f4t(*),eorb(*),
195 call dcopy(lnvv,zip,0,f4t,1)
207 $ Tij,f1t,f2t,f3t,f4t,nocc,nvir)
223 $ f3t,f4t,nocc,nvir)
227 $ f4t, nvir)
234 $ f4t,
241 $ f3t,f3n,f4t,f4n,
H A Dccsd_tengy_bgp2.F9 subroutine ccsd_tengy_bgp2(f1n,f1t,f2n,f2t,f3n,f3t,f4n,f4t, argument
18 double precision f4n(nvir,nvir),f4t(nvir,nvir)
53 af4t = LOADFP( f4t( c,b ) )
87 af4t = LOADFP( f4t( c,b ) )
112 bf4t = LOADFP( f4t( b,c ) )
126 cf4t = LOADFP( f4t( c,b+1 ) )
154 ef4t = LOADFP( f4t( b,c+1 ) )
H A Dccsd_trpdrv_bgp2.F2 & f1n,f1t,f2n,f2t,f3n,f3t,f4n,f4t,eorb,
17 & f2t(*),f3n(*),f3t(*),f4n(*),f4t(*),eorb(*),
327 call dfill(lnvv,zip,f4t,1)
349 $ Tij,f1t,f2t,f3t,f4t,nocc,nvir)
378 $ f3t,f4t,nocc,nvir)
396 $ f3n,f3t,f4n,f4t,
413 $ f3t,f3n,f4t,f4n,
H A Dccsd_trpdrv_nb.F2 & f1n,f1t,f2n,f2t,f3n,f3t,f4n,f4t,eorb,
23 & f2t(*),f3n(*),f3t(*),f4n(*),f4t(*),eorb(*),
393 call dfill(lnvv,zip,f4t,1)
458 $ f1t,f2t,f3t,f4t,nocc,nvir)
524 $ f1t,f2t,f3t,f4t,nocc,nvir)
565 $ f3n,f3t,f4n,f4t,
580 $ f3t,f3n,f4t,f4n,
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/ccsd/
H A Dccsd_tengy_omp.F1 subroutine ccsd_tengy_omp(f1n,f1t,f2n,f2t,f3n,f3t,f4n,f4t, argument
13 double precision f4n(nvir,nvir),f4t(nvir,nvir)
34 & (f1t(b,c)-two*f2t(b,c)-two*f3t(b,c)+f4t(b,c))
38 & (two*f1t(b,c)-f2t(b,c)-f3t(b,c)+two*f4t(b,c))
41 & f1n(b,c)*(f1n(b,c)+f3n(c,b)+two*f4t(c,b))+
42 & f2n(b,c)*f2t(c,b)+f3n(b,c)*f4t(b,c))
48 & +four*(f3n(b,c)+f4t(b,c)+f1n(c,b)))
H A Dccsd_tengy.F1 subroutine ccsd_tengy(f1n,f1t,f2n,f2t,f3n,f3t,f4n,f4t, argument
13 double precision f4n(nvir,nvir),f4t(nvir,nvir)
29 & (f1t(b,c)-two*f2t(b,c)-two*f3t(b,c)+f4t(b,c))
33 & (two*f1t(b,c)-f2t(b,c)-f3t(b,c)+two*f4t(b,c))
36 & f1n(b,c)*(f1n(b,c)+f3n(c,b)+two*f4t(c,b))+
37 & f2n(b,c)*f2t(c,b)+f3n(b,c)*f4t(b,c))
43 & +four*(f3n(b,c)+f4t(b,c)+f1n(c,b)))
H A Dccsd_tengy_bgp.F10 subroutine ccsd_tengy_bgp(f1n,f1t,f2n,f2t,f3n,f3t,f4n,f4t, argument
20 double precision f4n(nvir,nvir),f4t(nvir,nvir)
42 1 - 2d0*( f3n(c,b) + f4t(c,b) ) )
49 t9 = f1t(c,b) + f4t(c,b)
54 t6 = f3n(c,b) + 2d0*f4t(c,b)
55 t7 = f3n(c,b) * f4t(c,b)
59 z9 = f1t(b,c) + f4t(b,c)
H A Dccsd_trpdrv_omp.F.pre-fusion2 & f1n,f1t,f2n,f2t,f3n,f3t,f4n,f4t,eorb,einv,
20 double precision f4n(nvir,nvir),f4t(nvir,nvir)
120 !$omp& shared(f1n,f2n,f3n,f4n,f1t,f2t,f3t,f4t)
187 2 f4t,nvir)
190 2 f4t,nvir)
269 & f2n(b,c)*f2t(c,b)+f3n(b,c)*f4t(b,c))
274 & +4*(f3n(b,c)+f4t(b,c)+f1n(c,b)))
315 & ( f1n(b,c)+f2t(b,c)+f4t(c,b)
316 & -2*(f3n(b,c)+f4t(b,c)+f2t(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,
33 double precision f4n(nvir,nvir),f4t(nvir,nvir)
187 I nocopy(f4t:length(n_nvir) ALLOC)
337 I nocopy(f4t:length(n_nvir) REUSE)
423 2 f4t,nvir)
426 2 f4t,nvir)
467 & ( f1n(b,c)+f2t(b,c)+f4t(c,b)
527 I nocopy(f4t:length(n_nvir) FREE)
574 double precision f4n(nvir,nvir),f4t(nvir,nvir)
727 2 f4t,nvir)
[all …]
H A Dccsd_trpdrv_omp.F4 & f1n,f1t,f2n,f2t,f3n,f3t,f4n,f4t,eorb,
31 double precision, intent(in) :: f4n(nvir,nvir),f4t(nvir,nvir)
365 2 f4t,nvir)
368 2 f4t,nvir)
415 & (f1t(b,c)-2*f2t(b,c)-2*f3t(b,c)+f4t(b,c))
420 & f1n(b,c)*(f1n(b,c)+f3n(c,b)+2*f4t(c,b))+
421 & f2n(b,c)*f2t(c,b)+f3n(b,c)*f4t(b,c))
435 & +4*(f3n(b,c)+f4t(b,c)+f1n(c,b)))
440 & ( f1n(b,c)+f2t(b,c)+f4t(c,b)
441 & -2*(f3n(b,c)+f4t(b,c)+f2t(c,b)+
[all …]
H A Dccsd_trpdrv_omp_mixprec.F48 real(kind=sp), allocatable :: f4n(:,:), f4t(:,:)
156 allocate( f4t(nvir,nvir), stat=alloc_error_sp(22) )
383 1 nvir,sTij,nvir,0.0,f4t,nvir)
388 1 nvir,sJij,nocc,1.0,f4t,nvir)
434 & f2n(b,c)*f2t(c,b)+f3n(b,c)*f4t(b,c))
437 & +f3t(b,c)+f4t(c,b))*
449 & +4*(f3n(b,c)+f4t(b,c)+f1n(c,b)))
454 & ( f1n(b,c)+f2t(b,c)+f4t(c,b)
455 & -2*(f3n(b,c)+f4t(b,c)+f2t(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
24 & f4n(nvir,nvir),f4t(nvir,nvir)
32 & f3n(b,c),f3t(b,c),f4n(b,c),f4t(b,c)
H A Dccsd_trpdrv.F2 & f1n,f1t,f2n,f2t,f3n,f3t,f4n,f4t,eorb,
17 & f2t(*),f3n(*),f3t(*),f4n(*),f4t(*),eorb(*),
195 call dcopy(lnvv,zip,0,f4t,1)
207 $ Tij,f1t,f2t,f3t,f4t,nocc,nvir)
223 $ f3t,f4t,nocc,nvir)
227 $ f4t, nvir)
234 $ f4t,
241 $ f3t,f3n,f4t,f4n,
H A Dccsd_trpdrv_openacc.F33 double precision, allocatable, device :: f4t(:,:)
149 allocate( f4t(1:nvir,1:nvir), stat=alloc_error)
458 & f4t,nv4)
466 & f4t,nv4)
513 & f1n(b,c)*(f1n(b,c)+f3n(c,b)+2*f4t(c,b))+
514 & f2n(b,c)*f2t(c,b)+f3n(b,c)*f4t(b,c))
528 & +4*(f3n(b,c)+f4t(b,c)+f1n(c,b)))
533 & ( f1n(b,c)+f2t(b,c)+f4t(c,b)
534 & -2*(f3n(b,c)+f4t(b,c)+f2t(c,b)+
538 & ( f1t(b,c)+f4t(b,c)+f1n(c,b)
[all …]
H A Dccsd_tengy_bgp2.F9 subroutine ccsd_tengy_bgp2(f1n,f1t,f2n,f2t,f3n,f3t,f4n,f4t, argument
18 double precision f4n(nvir,nvir),f4t(nvir,nvir)
53 af4t = LOADFP( f4t( c,b ) )
87 af4t = LOADFP( f4t( c,b ) )
112 bf4t = LOADFP( f4t( b,c ) )
126 cf4t = LOADFP( f4t( c,b+1 ) )
154 ef4t = LOADFP( f4t( b,c+1 ) )
H A Dccsd_trpdrv_bgp2.F2 & f1n,f1t,f2n,f2t,f3n,f3t,f4n,f4t,eorb,
17 & f2t(*),f3n(*),f3t(*),f4n(*),f4t(*),eorb(*),
327 call dfill(lnvv,zip,f4t,1)
349 $ Tij,f1t,f2t,f3t,f4t,nocc,nvir)
378 $ f3t,f4t,nocc,nvir)
396 $ f3n,f3t,f4n,f4t,
413 $ f3t,f3n,f4t,f4n,
H A Dccsd_trpdrv_nb.F2 & f1n,f1t,f2n,f2t,f3n,f3t,f4n,f4t,eorb,
23 & f2t(*),f3n(*),f3t(*),f4n(*),f4t(*),eorb(*),
393 call dfill(lnvv,zip,f4t,1)
458 $ f1t,f2t,f3t,f4t,nocc,nvir)
524 $ f1t,f2t,f3t,f4t,nocc,nvir)
565 $ f3n,f3t,f4n,f4t,
580 $ f3t,f3n,f4t,f4n,

12