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ccsd_t2_8.F
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ccsd_t2_8.F
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SUBROUTINE ccsd_t2_8(d_a,k_a_offset,d_b,k_b_offset,d_c,k_c_offset)
C $Id: ccsd_t2.F 27404 2015-08-24 14:20:43Z jhammond $
C This is a Fortran77 program generated by Tensor Contraction Engine v.1.0
C Copyright (c) Battelle & Pacific Northwest National Laboratory (2002)
C i0 ( p3 p4 h1 h2 )_vt + = 1/2 * Sum ( p5 p6 ) * t ( p5 p6 h1 h2 )_t * v ( p3 p4 p5 p6 )_v
IMPLICIT NONE
#include "global.fh"
#include "mafdecls.fh"
#include "sym.fh"
#include "errquit.fh"
#include "tce.fh"
INTEGER d_a
INTEGER k_a_offset
INTEGER d_b
INTEGER k_b_offset
INTEGER d_c
INTEGER k_c_offset
INTEGER NXTASK
INTEGER next
INTEGER nprocs
INTEGER count
INTEGER p3b
INTEGER p4b
INTEGER h1b
INTEGER h2b
INTEGER dimc
INTEGER l_cs
INTEGER k_cs
INTEGER p5b
INTEGER p6b
INTEGER p5b_1
INTEGER p6b_1
INTEGER h1b_1
INTEGER h2b_1
INTEGER p3b_2
INTEGER p4b_2
INTEGER p5b_2
INTEGER p6b_2
INTEGER dim_common
INTEGER dima_sort
INTEGER dima
INTEGER dimb_sort
INTEGER dimb
INTEGER l_as
INTEGER k_as
INTEGER l_a
INTEGER k_a
INTEGER l_bs
INTEGER k_bs
INTEGER l_b
INTEGER k_b
INTEGER nsuperp(2)
INTEGER isuperp
INTEGER l_c
INTEGER k_c
integer p5b_in,p6b_in
DOUBLE PRECISION FACTORIAL
EXTERNAL NXTASK
EXTERNAL FACTORIAL
nprocs = GA_NNODES()
count = 0
next = NXTASK(nprocs, 1)
DO p3b = noab+1,noab+nvab
DO p4b = p3b,noab+nvab
DO h1b = 1,noab
DO h2b = h1b,noab
IF ((.not.restricted).or.(int_mb(k_spin+p3b-1)+int_mb(k_spin+p4b-1
&)+int_mb(k_spin+h1b-1)+int_mb(k_spin+h2b-1).ne.8)) THEN
IF (int_mb(k_spin+p3b-1)+int_mb(k_spin+p4b-1) .eq. int_mb(k_spin+h
&1b-1)+int_mb(k_spin+h2b-1)) THEN
IF (ieor(int_mb(k_sym+p3b-1),ieor(int_mb(k_sym+p4b-1),ieor(int_mb(
&k_sym+h1b-1),int_mb(k_sym+h2b-1)))) .eq. ieor(irrep_v,irrep_t)) TH
&EN
IF (next.eq.count) THEN
dimc = int_mb(k_range+p3b-1) * int_mb(k_range+p4b-1) * int_mb(k_ra
&nge+h1b-1) * int_mb(k_range+h2b-1)
IF (.not.MA_PUSH_GET(mt_dbl,dimc,'cs',l_cs,k_cs)) CALL
& ERRQUIT('ccsd_t2_8',0,MA_ERR)
CALL DFILL(dimc,0.0d0,dbl_mb(k_cs),1)
#if 0
DO p5b = noab+1,noab+nvab
DO p6b = p5b,noab+nvab
#else
DO p5b_in =ga_nodeid(),ga_nodeid()+nvab-1
p5b=mod(p5b_in,nvab)+noab+1
DO p6b_in=ga_nodeid(),ga_nodeid()+nvab+noab-p5b
p6b=mod(p6b_in,noab+nvab-p5b+1)+p5b
#endif
IF (int_mb(k_spin+p5b-1)+int_mb(k_spin+p6b-1) .eq. int_mb(k_spin+h
&1b-1)+int_mb(k_spin+h2b-1)) THEN
IF (ieor(int_mb(k_sym+p5b-1),ieor(int_mb(k_sym+p6b-1),ieor(int_mb(
&k_sym+h1b-1),int_mb(k_sym+h2b-1)))) .eq. irrep_t) THEN
CALL TCE_RESTRICTED_4(p5b,p6b,h1b,h2b,p5b_1,p6b_1,h1b_1,h2b_1)
CALL TCE_RESTRICTED_4(p3b,p4b,p5b,p6b,p3b_2,p4b_2,p5b_2,p6b_2)
dim_common = int_mb(k_range+p5b-1) * int_mb(k_range+p6b-1)
dima_sort = int_mb(k_range+h1b-1) * int_mb(k_range+h2b-1)
dima = dim_common * dima_sort
dimb_sort = int_mb(k_range+p3b-1) * int_mb(k_range+p4b-1)
dimb = dim_common * dimb_sort
IF ((dima .gt. 0) .and. (dimb .gt. 0)) THEN
IF (.not.MA_PUSH_GET(mt_dbl,dima,'as',l_as,k_as)) CALL
& ERRQUIT('ccsd_t2_8',1,MA_ERR)
IF (.not.MA_PUSH_GET(mt_dbl,dima,'a',l_a,k_a)) CALL ERRQUIT('
&ccsd_t2_8',2,MA_ERR)
CALL GET_HASH_BLOCK(d_a,dbl_mb(k_a),dima,int_mb(k_a_offset),(h2b_1
& - 1 + noab * (h1b_1 - 1 + noab * (p6b_1 - noab - 1 + nvab * (p5b_
&1 - noab - 1)))))
CALL TCE_SORT_4(dbl_mb(k_a),dbl_mb(k_as),int_mb(k_range+p5b-1)
&,int_mb(k_range+p6b-1),int_mb(k_range+h1b-1),int_mb(k_range+h2b-1)
&,4,3,2,1,1.0d0)
IF (.not.MA_POP_STACK(l_a)) CALL ERRQUIT('ccsd_t2_8',3,MA_ERR)
IF (.not.MA_PUSH_GET(mt_dbl,dimb,'bs',l_bs,k_bs)) CALL
& ERRQUIT('ccsd_t2_8',4,MA_ERR)
IF (.not.MA_PUSH_GET(mt_dbl,dimb,'b',l_b,k_b)) CALL ERRQUIT('
&ccsd_t2_8',5,MA_ERR)
if(.not.intorb) then
CALL GET_HASH_BLOCK(d_b,dbl_mb(k_b),dimb,int_mb(k_b_offset),(p6b_2
& - 1 + (noab+nvab) * (p5b_2 - 1 + (noab+nvab) * (p4b_2 - 1 + (noab
&+nvab) * (p3b_2 - 1)))))
else
CALL GET_HASH_BLOCK_I(d_b,dbl_mb(k_b),dimb,int_mb(k_b_offset),
&(p6b_2
& - 1 + (noab+nvab) * (p5b_2 - 1 + (noab+nvab) * (p4b_2 - 1 + (noab
&+nvab) * (p3b_2 - 1)))),p6b_2,p5b_2,p4b_2,p3b_2)
end if
CALL TCE_SORT_4(dbl_mb(k_b),dbl_mb(k_bs),int_mb(k_range+p3b-1)
&,int_mb(k_range+p4b-1),int_mb(k_range+p5b-1),int_mb(k_range+p6b-1)
&,2,1,4,3,1.0d0)
IF (.not.MA_POP_STACK(l_b)) CALL ERRQUIT('ccsd_t2_8',6,MA_ERR)
nsuperp(1) = 1
nsuperp(2) = 1
isuperp = 1
IF (p5b .eq. p6b) THEN
nsuperp(isuperp) = nsuperp(isuperp) + 1
ELSE
isuperp = isuperp + 1
END IF
CALL DGEMM('T','N',dima_sort,dimb_sort,dim_common,2.0d0/FACTORIAL(
&nsuperp(1))/FACTORIAL(nsuperp(2)),dbl_mb(k_as),dim_common,dbl_
&mb(k_bs),dim_common,1.0d0,dbl_mb(k_cs),dima_sort)
IF (.not.MA_POP_STACK(l_bs)) CALL ERRQUIT('ccsd_t2_8',7,MA_ERR
&)
IF (.not.MA_POP_STACK(l_as)) CALL ERRQUIT('ccsd_t2_8',8,MA_ERR
&)
END IF
END IF
END IF
END DO
END DO
IF (.not.MA_PUSH_GET(mt_dbl,dimc,'c',l_c,k_c)) CALL ERRQUIT('
&ccsd_t2_8',9,MA_ERR)
CALL TCE_SORT_4(dbl_mb(k_cs),dbl_mb(k_c),int_mb(k_range+p4b-1)
&,int_mb(k_range+p3b-1),int_mb(k_range+h2b-1),int_mb(k_range+h1b-1)
&,2,1,4,3,1.0d0/2.0d0)
CALL ADD_HASH_BLOCK(d_c,dbl_mb(k_c),dimc,int_mb(k_c_offset),(h2b -
& 1 + noab * (h1b - 1 + noab * (p4b - noab - 1 + nvab * (p3b - noab
& - 1)))))
IF (.not.MA_POP_STACK(l_c)) CALL ERRQUIT('ccsd_t2_8',10,MA_ERR)
IF (.not.MA_POP_STACK(l_cs)) CALL ERRQUIT('ccsd_t2_8',11,MA_ER
&R)
next = NXTASK(nprocs, 1)
END IF
count = count + 1
END IF
END IF
END IF
END DO
END DO
END DO
END DO
next = NXTASK(-nprocs, 1)
call GA_SYNC()
RETURN
END
SUBROUTINE ccsd_t2_8_test(d_a,k_a_offset,
& d_b,k_b_offset,
& d_c,k_c_offset,
& maxh,maxp)
C $Id: ccsd_t2.F 27404 2015-08-24 14:20:43Z jhammond $
C This is a Fortran77 program generated by Tensor Contraction Engine v.1.0
C Copyright (c) Battelle & Pacific Northwest National Laboratory (2002)
C i0 ( p3 p4 h1 h2 )_vt + = 1/2 * Sum ( p5 p6 ) * t ( p5 p6 h1 h2 )_t * v ( p3 p4 p5 p6 )_v
IMPLICIT NONE
#include "global.fh"
#include "mafdecls.fh"
#include "sym.fh"
#include "errquit.fh"
#include "tce.fh"
INTEGER d_a,d_b,d_c
INTEGER k_a_offset,k_b_offset,k_c_offset
INTEGER maxh,maxp,dimhhpp,dimpppp,dimtemp
INTEGER next,nprocs,count
INTEGER p5b,p6b,p3b,p4b,h1b,h2b
INTEGER p5b_1,p6b_1,h1b_1,h2b_1
INTEGER p3b_2,p4b_2,p5b_2,p6b_2
INTEGER dima,dimb,dimc,dim_common,dima_sort,dimb_sort
integer :: h21d, p43d, p65d
#ifdef USE_F90_ALLOCATABLE
double precision, allocatable :: f_a(:), f_b(:), f_c(:)
#ifdef USE_FASTMEM
!dec$ attributes fastmem :: f_a,f_b,f_c
#endif
#else
integer :: k_a, l_a, k_b, l_b, k_c, l_c
#endif
integer :: e_a,e_b,e_c
double precision alpha
integer p5b_in,p6b_in
INTEGER NXTASK
EXTERNAL NXTASK
nprocs = GA_NNODES()
count = 0
next = NXTASK(nprocs, 1)
dimhhpp = maxh*maxh*maxp*maxp
dimpppp = maxp*maxp*maxp*maxp
dimtemp = max(dimpppp,dimhhpp)
e_a=0
e_b=0
e_c=0
#ifdef USE_F90_ALLOCATABLE
allocate(f_a(1:dimhhpp),stat=e_a)
allocate(f_b(1:dimpppp),stat=e_b)
allocate(f_c(1:dimhhpp),stat=e_c)
#else
if(.not.MA_PUSH_GET(mt_dbl,dimhhpp,"a",l_a,k_a)) e_a=-1
if(.not.MA_PUSH_GET(mt_dbl,dimpppp,"b",l_b,k_b)) e_b=-1
if(.not.MA_PUSH_GET(mt_dbl,dimhhpp,"c",l_c,k_c)) e_c=-1
#endif
if (e_a.ne.0) call errquit("MA a",dimhhpp,MA_ERR)
if (e_b.ne.0) call errquit("MA b",dimpppp,MA_ERR)
if (e_c.ne.0) call errquit("MA c",dimhhpp,MA_ERR)
DO p3b = noab+1,noab+nvab
DO p4b = p3b,noab+nvab
DO h1b = 1,noab
DO h2b = h1b,noab
IF ((.not.restricted).or.
& ( int_mb(k_spin+p3b-1)+int_mb(k_spin+p4b-1)
& +int_mb(k_spin+h1b-1)+int_mb(k_spin+h2b-1).ne.8)) THEN
IF (int_mb(k_spin+p3b-1)+int_mb(k_spin+p4b-1) .eq.
& int_mb(k_spin+h1b-1)+int_mb(k_spin+h2b-1)) THEN
IF (ieor(int_mb(k_sym+p3b-1),ieor(int_mb(k_sym+p4b-1),
& ieor(int_mb(k_sym+h1b-1),int_mb(k_sym+h2b-1))))
& .eq. ieor(irrep_v,irrep_t)) THEN
IF (next.eq.count) THEN
dima_sort = int_mb(k_range+h1b-1)
& * int_mb(k_range+h2b-1)
dimb_sort = int_mb(k_range+p3b-1)
& * int_mb(k_range+p4b-1)
dimc = int_mb(k_range+p3b-1) * int_mb(k_range+p4b-1)
& * int_mb(k_range+h1b-1) * int_mb(k_range+h2b-1)
#ifdef USE_F90_ALLOCATABLE
CALL DFILL(dimc,0.0d0,f_c,1)
#if 0
DO p5b = noab+1,noab+nvab
DO p6b = p5b,noab+nvab
#else
DO p5b_in =ga_nodeid(),ga_nodeid()+nvab-1
p5b=mod(p5b_in,nvab)+noab+1
DO p6b_in=ga_nodeid(),ga_nodeid()+nvab+noab-p5b
p6b=mod(p6b_in,noab+nvab-p5b+1)+p5b
#endif
IF (int_mb(k_spin+p5b-1)+int_mb(k_spin+p6b-1) .eq.
& int_mb(k_spin+h1b-1)+int_mb(k_spin+h2b-1)) THEN
IF (ieor(int_mb(k_sym+p5b-1),ieor(int_mb(k_sym+p6b-1),
& ieor(int_mb(k_sym+h1b-1),int_mb(k_sym+h2b-1))))
& .eq. irrep_t) THEN
CALL TCE_RESTRICTED_4(p5b,p6b,h1b,h2b,
& p5b_1,p6b_1,h1b_1,h2b_1)
CALL TCE_RESTRICTED_4(p3b,p4b,p5b,p6b,
& p3b_2,p4b_2,p5b_2,p6b_2)
dim_common = int_mb(k_range+p5b-1)
& * int_mb(k_range+p6b-1)
dima = dim_common * dima_sort
dimb = dim_common * dimb_sort
IF ((dima .gt. 0) .and. (dimb .gt. 0)) THEN
CALL GET_HASH_BLOCK(d_a,f_a,dima,
& int_mb(k_a_offset),(h2b_1-1+noab*(h1b_1-1+noab*
& (p6b_1-noab-1+nvab*(p5b_1-noab-1)))))
if(.not.intorb) then
CALL GET_HASH_BLOCK(d_b,f_b,dimb,
& int_mb(k_b_offset),(p6b_2-1+(noab+nvab)*
& (p5b_2-1+(noab+nvab)*(p4b_2-1+(noab+nvab)*
& (p3b_2-1)))))
else
CALL GET_HASH_BLOCK_I(d_b,f_b,dimb,
& int_mb(k_b_offset),(p6b_2-1+(noab+nvab)*
& (p5b_2-1+(noab+nvab)*(p4b_2-1+(noab+nvab)*
& (p3b_2-1)))),p6b_2,p5b_2,p4b_2,p3b_2)
end if
if (p5b .eq. p6b) then
alpha = 1.0d0
else
alpha = 2.0d0
end if
h21d = int_mb(k_range+h1b-1)*int_mb(k_range+h2b-1)
p43d = int_mb(k_range+p3b-1)*int_mb(k_range+p4b-1)
p65d = int_mb(k_range+p5b-1)*int_mb(k_range+p6b-1)
call DGEMM('n','n',h21d,p43d,p65d,
& 0.5d0*alpha,f_a,h21d,
& f_b,p65d,
& 1.0d0, f_c,h21d)
END IF
END IF
END IF
END DO
END DO
CALL ADD_HASH_BLOCK(d_c,f_c,dimc,
& int_mb(k_c_offset),(h2b-1+noab*(h1b-1+noab*
& (p4b-noab-1+nvab*(p3b-noab-1)))))
#else
CALL DFILL(dimc,0.0d0,dbl_mb(k_c),1)
#if 0
DO p5b = noab+1,noab+nvab
DO p6b = p5b,noab+nvab
#else
DO p5b_in =ga_nodeid(),ga_nodeid()+nvab-1
p5b=mod(p5b_in,nvab)+noab+1
DO p6b_in=ga_nodeid(),ga_nodeid()+nvab+noab-p5b
p6b=mod(p6b_in,noab+nvab-p5b+1)+p5b
#endif
IF (int_mb(k_spin+p5b-1)+int_mb(k_spin+p6b-1) .eq.
& int_mb(k_spin+h1b-1)+int_mb(k_spin+h2b-1)) THEN
IF (ieor(int_mb(k_sym+p5b-1),ieor(int_mb(k_sym+p6b-1),
& ieor(int_mb(k_sym+h1b-1),int_mb(k_sym+h2b-1))))
& .eq. irrep_t) THEN
CALL TCE_RESTRICTED_4(p5b,p6b,h1b,h2b,
& p5b_1,p6b_1,h1b_1,h2b_1)
CALL TCE_RESTRICTED_4(p3b,p4b,p5b,p6b,
& p3b_2,p4b_2,p5b_2,p6b_2)
dim_common = int_mb(k_range+p5b-1)
& * int_mb(k_range+p6b-1)
dima = dim_common * dima_sort
dimb = dim_common * dimb_sort
IF ((dima .gt. 0) .and. (dimb .gt. 0)) THEN
CALL GET_HASH_BLOCK(d_a,dbl_mb(k_a),dima,
& int_mb(k_a_offset),(h2b_1-1+noab*(h1b_1-1+noab*
& (p6b_1-noab-1+nvab*(p5b_1-noab-1)))))
if(.not.intorb) then
CALL GET_HASH_BLOCK(d_b,dbl_mb(k_b),dimb,
& int_mb(k_b_offset),(p6b_2-1+(noab+nvab)*
& (p5b_2-1+(noab+nvab)*(p4b_2-1+(noab+nvab)*
& (p3b_2-1)))))
else
CALL GET_HASH_BLOCK_I(d_b,dbl_mb(k_b),dimb,
& int_mb(k_b_offset),(p6b_2-1+(noab+nvab)*
& (p5b_2-1+(noab+nvab)*(p4b_2-1+(noab+nvab)*
& (p3b_2-1)))),p6b_2,p5b_2,p4b_2,p3b_2)
end if
if (p5b .eq. p6b) then
alpha = 1.0d0
else
alpha = 2.0d0
end if
h21d = int_mb(k_range+h1b-1)*int_mb(k_range+h2b-1)
p43d = int_mb(k_range+p3b-1)*int_mb(k_range+p4b-1)
p65d = int_mb(k_range+p5b-1)*int_mb(k_range+p6b-1)
call DGEMM('n','n',h21d,p43d,p65d,
& 0.5d0*alpha,dbl_mb(k_a),h21d,
& dbl_mb(k_b),p65d,
& 1.0d0, dbl_mb(k_c),h21d)
END IF
END IF
END IF
END DO
END DO
CALL ADD_HASH_BLOCK(d_c,dbl_mb(k_c),dimc,
& int_mb(k_c_offset),(h2b-1+noab*(h1b-1+noab*
& (p4b-noab-1+nvab*(p3b-noab-1)))))
#endif
next = NXTASK(nprocs, 1)
END IF
count = count + 1
END IF
END IF
END IF
END DO
END DO
END DO
END DO
next = NXTASK(-nprocs, 1)
call GA_SYNC()
#ifdef USE_F90_ALLOCATABLE
deallocate(f_a,stat=e_a)
deallocate(f_b,stat=e_b)
deallocate(f_c,stat=e_c)
#else
e_a=0
if(.not.MA_CHOP_STACK(l_a)) e_a=-1
#endif
if (e_a.ne.0) call errquit("MA pops a",0,MA_ERR)
RETURN
END
SUBROUTINE ccsd_t2_8_spiral(d_a,k_a_offset,d_b,k_b_offset,
1 d_c,k_c_offset)
C $Id: ccsd_t2.F 27404 2015-08-24 14:20:43Z jhammond $
C This is a Fortran77 program generated by Tensor Contraction Engine v.1.0
C Copyright (c) Battelle & Pacific Northwest National Laboratory (2002)
C i0 ( p3 p4 h1 h2 )_vt + = 1/2 * Sum ( p5 p6 ) * t ( p5 p6 h1 h2 )_t * v ( p3 p4 p5 p6 )_v
IMPLICIT NONE
#include "global.fh"
#include "mafdecls.fh"
#include "sym.fh"
#include "errquit.fh"
#include "tce.fh"
#include "tce_main.fh"
integer d_a, d_b, d_c
integer k_a_offset, k_b_offset, k_c_offset
integer NXTASK, next, nprocs, count
integer p3b, p4b, h1b, h2b, p5b, p6b
integer p5b_1, p6b_1, h1b_1, h2b_1, p3b_2, p4b_2, p5b_2, p6b_2
integer dim1,dim2,dim3,dim4,dim5,dim6
integer dim12,dim34,dim56
integer dima,dimb,dimc
integer spn1,spn2,spn3,spn4,spn5,spn6
integer spn12,spn34,spn56
integer sym1,sym2,sym3,sym4,sym5,sym6
integer sym12,sym34,sym56
integer k_as, l_as, k_a, l_a
integer k_bs, l_bs, k_b, l_b
integer k_cs, l_cs, k_c, l_c
integer nbh
double precision alpha
external NXTASK
c
c print*,'entering ccsd_t2_8_spiral (energy)'
c
nprocs = ga_nnodes()
count = 0
next = nxtask(nprocs, 1)
c
if (.not.ma_push_get(mt_dbl,tile_dim**4,'c',l_c,k_c))
1 call errquit('ccsd_t2_8',9,MA_ERR)
c
do p3b = noab+1,noab+nvab
dim3=int_mb(k_range+p3b-1)
spn3=int_mb(k_spin +p3b-1)
sym3=int_mb(k_sym +p3b-1)
do p4b = p3b,noab+nvab
dim4=int_mb(k_range+p4b-1)
spn4=int_mb(k_spin +p4b-1)
sym4=int_mb(k_sym +p4b-1)
c
dim34 = dim3 * dim4
spn34 = spn3 + spn4
sym34 = ieor(sym3,sym4)
c
do p5b = noab+1,noab+nvab
dim5=int_mb(k_range+p5b-1)
spn5=int_mb(k_spin +p5b-1)
sym5=int_mb(k_sym +p5b-1)
do p6b = p5b,noab+nvab
dim6=int_mb(k_range+p6b-1)
spn6=int_mb(k_spin +p6b-1)
sym6=int_mb(k_sym +p6b-1)
c
dim56 = dim5 * dim6
spn56 = spn5 + spn6
sym56 = ieor(sym5,sym6)
c
dimb = dim34 * dim56
c
if ( (dimb.gt.0) .and. (ieor(sym34,sym56).eq.0)
1 .and. (spn34.eq.spn56) ) then
c
if (next.eq.count) then
c
call tce_restricted_4(p3b,p4b,p5b,p6b,
1 p3b_2,p4b_2,p5b_2,p6b_2)
c
if (.not.ma_push_get(mt_dbl,dimb,'bs',l_bs,k_bs))
1 call errquit('ccsd_t2_8',4,MA_ERR)
if (.not.ma_push_get(mt_dbl,dimb,'b',l_b,k_b))
1 call errquit('ccsd_t2_8',5,MA_ERR)
c
if(.not.intorb) then
call get_hash_block(d_b,dbl_mb(k_b),dimb,
1 int_mb(k_b_offset),
2 (p6b_2 - 1 + (noab+nvab) * (p5b_2 - 1 +
3 (noab+nvab) * (p4b_2 - 1 + (noab+nvab) *
4 (p3b_2 - 1)))))
else
call get_hash_block_i(d_b,dbl_mb(k_b),dimb,
1 int_mb(k_b_offset),
2 (p6b_2 - 1 + (noab+nvab) * (p5b_2 - 1 +
3 (noab+nvab) * (p4b_2 - 1 + (noab+nvab) *
4 (p3b_2 - 1)))),p6b_2,p5b_2,p4b_2,p3b_2)
end if
c
call tce_sort_4(dbl_mb(k_b),dbl_mb(k_bs),
1 dim3,dim4,dim5,dim6,2,1,4,3,1.0d0)
c
if (.not.ma_pop_stack(l_b))
1 call errquit('ccsd_t2_8',6,MA_ERR)
c
do h1b = 1,noab
dim1=int_mb(k_range+h1b-1)
spn1=int_mb(k_spin +h1b-1)
sym1=int_mb(k_sym +h1b-1)
do h2b = h1b,noab
dim2=int_mb(k_range+h2b-1)
spn2=int_mb(k_spin +h2b-1)
sym2=int_mb(k_sym +h2b-1)
c
dim12 = dim1 * dim2
spn12 = spn1 + spn2
sym12 = ieor(sym1,sym2)
c
dima = dim12 * dim56
c
if (dima.gt.0) then
c
call tce_restricted_4(p5b,p6b,h1b,h2b,
1 p5b_1,p6b_1,h1b_1,h2b_1)
c
if (spn34.eq.spn12) then
if (spn56.eq.spn12) then
if ((.not.restricted).or.((spn34+spn12).ne.8)) then
if (ieor(sym34,sym12).eq.0) then
if (ieor(sym56,sym12).eq.0) then
c
dimc = dim12 * dim34
c
if (.not.ma_push_get(mt_dbl,dimc,'cs',l_cs,k_cs))
1 call errquit('ccsd_t2_8',0,MA_ERR)
c
call dfill(dimc,0.0d0,dbl_mb(k_cs),1)
c
if (.not.ma_push_get(mt_dbl,dima,'as',l_as,k_as))
1 call errquit('ccsd_t2_8',1,MA_ERR)
if (.not.ma_push_get(mt_dbl,dima,'a',l_a,k_a))
1 call errquit('ccsd_t2_8',2,MA_ERR)
c
call get_hash_block(d_a,dbl_mb(k_a),dima,
1 int_mb(k_a_offset),
2 (h2b_1 - 1 + noab * (h1b_1 - 1 + noab *
3 (p6b_1 - noab - 1 + nvab *
4 (p5b_1 - noab - 1)))))
c
call tce_sort_4(dbl_mb(k_a),dbl_mb(k_as),
1 dim5,dim6,dim1,dim2,4,3,2,1,1.0d0)
c
if (.not.ma_pop_stack(l_a))
1 call errquit('ccsd_t2_8',3,MA_ERR)
c
if (p5b .eq. p6b) then
alpha = 1.0d0
else
alpha = 2.0d0
end if
call dgemm('T','N',dim12,dim34,dim56,alpha,
2 dbl_mb(k_as),dim56,dbl_mb(k_bs),dim56,
3 1.0d0,dbl_mb(k_cs),dim12)
c
if (.not.ma_pop_stack(l_as))
1 call errquit('ccsd_t2_8',8,MA_ERR)
c
call ga_nbwait(nbh) ! wait until previous put of c is gone before overwriting buffer
c
call tce_sort_4(dbl_mb(k_cs),dbl_mb(k_c),
1 dim4,dim3,dim2,dim1,2,1,4,3,0.5d0)
c
call add_hash_block_nb(d_c,dbl_mb(k_c),dimc,
1 int_mb(k_c_offset),(h2b-1+noab*(h1b-1+noab*
2 (p4b-noab-1+nvab*(p3b-noab-1)))),nbh)
c
if (.not.ma_pop_stack(l_cs))
1 call errquit('ccsd_t2_8',11,MA_ERR)
c
end if
end if
end if
end if
end if
c
endif ! dima>0
c
end do
end do
c
if (.not.ma_pop_stack(l_bs))
1 call errquit('ccsd_t2_8',7,MA_ERR)
c
next = NXTASK(nprocs, 1)
end if ! next=count
count = count + 1
c
endif ! dimb>0
c
end do
end do
end do
end do
c
if (.not.ma_pop_stack(l_c))
1 call errquit('ccsd_t2_8',10,MA_ERR)
c
next = NXTASK(-nprocs, 1)
call ga_sync()
RETURN
END
SUBROUTINE ccsd_t2_8_task_dgemm(d_a,k_a_offset,
& d_b,k_b_offset,
& d_c,k_c_offset,
& maxh,maxp)
C $Id: ccsd_t2.F 27404 2015-08-24 14:20:43Z jhammond $
C This is a Fortran77 program generated by Tensor Contraction Engine v.1.0
C Copyright (c) Battelle & Pacific Northwest National Laboratory (2002)
C i0 ( p3 p4 h1 h2 )_vt + = 1/2 * Sum ( p5 p6 ) * t ( p5 p6 h1 h2 )_t * v ( p3 p4 p5 p6 )_v
IMPLICIT NONE
#include "global.fh"
#include "mafdecls.fh"
#include "sym.fh"
#include "errquit.fh"
#include "tce.fh"
integer :: d_a,d_b,d_c
integer :: k_a_offset,k_b_offset,k_c_offset
integer :: maxh,maxp,dimhhpp,dimpppp,dimtemp
integer :: next,nprocs,count
integer :: p5b,p6b,p3b,p4b,h1b,h2b
integer :: p5b_1,p6b_1,h1b_1,h2b_1
integer :: p3b_2,p4b_2,p5b_2,p6b_2
integer :: dima,dimb,dimc,dim_common,dima_sort,dimb_sort
double precision, allocatable :: f_a(:)
double precision, allocatable :: f_b(:)
double precision, allocatable :: f_c(:)
double precision, allocatable :: f_t(:)
#ifdef USE_FASTMEM
!dec$ attributes fastmem :: f_a,f_b,f_c,f_t
#endif
integer :: e_a,e_b,e_c,e_t
double precision alpha
integer p5b_in,p6b_in,me
integer NXTASK
external NXTASK
nprocs = GA_NNODES()
count = 0
next = NXTASK(nprocs, 1)
me = ga_nodeid()
dimhhpp = maxh*maxh*maxp*maxp
dimpppp = maxp*maxp*maxp*maxp
dimtemp = max(dimpppp,dimhhpp)
allocate(f_a(1:dimhhpp),stat=e_a)
allocate(f_b(1:dimpppp),stat=e_b)
allocate(f_c(1:dimhhpp),stat=e_c)
allocate(f_t(1:dimtemp),stat=e_t)
if (e_a.ne.0) call errquit("alloc a",dimhhpp,MA_ERR)
if (e_b.ne.0) call errquit("alloc b",dimpppp,MA_ERR)
if (e_c.ne.0) call errquit("alloc c",dimhhpp,MA_ERR)
if (e_t.ne.0) call errquit("alloc t",dimtemp,MA_ERR)
DO p3b = noab+1,noab+nvab
DO p4b = p3b,noab+nvab
DO h1b = 1,noab
DO h2b = h1b,noab
IF ((.not.restricted).or.
& ( int_mb(k_spin+p3b-1)+int_mb(k_spin+p4b-1)
& +int_mb(k_spin+h1b-1)+int_mb(k_spin+h2b-1).ne.8)) THEN
IF (int_mb(k_spin+p3b-1)+int_mb(k_spin+p4b-1) .eq.
& int_mb(k_spin+h1b-1)+int_mb(k_spin+h2b-1)) THEN
IF (ieor(int_mb(k_sym+p3b-1),ieor(int_mb(k_sym+p4b-1),
& ieor(int_mb(k_sym+h1b-1),int_mb(k_sym+h2b-1))))
& .eq. ieor(irrep_v,irrep_t)) THEN
IF (next.eq.count) THEN
dima_sort = int_mb(k_range+h1b-1)
& * int_mb(k_range+h2b-1)
dimb_sort = int_mb(k_range+p3b-1)
& * int_mb(k_range+p4b-1)
dimc = int_mb(k_range+p3b-1) * int_mb(k_range+p4b-1)
& * int_mb(k_range+h1b-1) * int_mb(k_range+h2b-1)
CALL DFILL(dimc,0.0d0,f_c,1)
DO p5b_in =me,me+nvab-1
p5b=mod(p5b_in,nvab)+noab+1
DO p6b_in=me,me+nvab+noab-p5b
p6b=mod(p6b_in,noab+nvab-p5b+1)+p5b
IF (int_mb(k_spin+p5b-1)+int_mb(k_spin+p6b-1) .eq.
& int_mb(k_spin+h1b-1)+int_mb(k_spin+h2b-1)) THEN
IF (ieor(int_mb(k_sym+p5b-1),ieor(int_mb(k_sym+p6b-1),
& ieor(int_mb(k_sym+h1b-1),int_mb(k_sym+h2b-1))))
& .eq. irrep_t) THEN
CALL TCE_RESTRICTED_4(p5b,p6b,h1b,h2b,
& p5b_1,p6b_1,h1b_1,h2b_1)
CALL TCE_RESTRICTED_4(p3b,p4b,p5b,p6b,
& p3b_2,p4b_2,p5b_2,p6b_2)
dim_common = int_mb(k_range+p5b-1)
& * int_mb(k_range+p6b-1)
dima = dim_common * dima_sort
dimb = dim_common * dimb_sort
IF ((dima .gt. 0) .and. (dimb .gt. 0)) THEN
CALL GET_HASH_BLOCK(d_a,f_t,dima,
& int_mb(k_a_offset),(h2b_1-1+noab*(h1b_1-1+noab*
& (p6b_1-noab-1+nvab*(p5b_1-noab-1)))))
CALL TCE_SORT_4(f_t,f_a,
& int_mb(k_range+p5b-1),int_mb(k_range+p6b-1),
& int_mb(k_range+h1b-1),int_mb(k_range+h2b-1),
& 4,3,2,1,1.0d0)
if(.not.intorb) then
CALL GET_HASH_BLOCK(d_b,f_t,dimb,
& int_mb(k_b_offset),(p6b_2-1+(noab+nvab)*
& (p5b_2-1+(noab+nvab)*(p4b_2-1+(noab+nvab)*
& (p3b_2-1)))))
else
CALL GET_HASH_BLOCK_I(d_b,f_t,dimb,
& int_mb(k_b_offset),(p6b_2-1+(noab+nvab)*
& (p5b_2-1+(noab+nvab)*(p4b_2-1+(noab+nvab)*
& (p3b_2-1)))),p6b_2,p5b_2,p4b_2,p3b_2)
end if
CALL TCE_SORT_4(f_t,f_b,
& int_mb(k_range+p3b-1),int_mb(k_range+p4b-1),
& int_mb(k_range+p5b-1),int_mb(k_range+p6b-1),
& 2,1,4,3,1.0d0)
if (p5b .eq. p6b) then
alpha = 1.0d0
else
alpha = 2.0d0
end if
CALL DGEMM('T','N',dima_sort,dimb_sort,dim_common,
& alpha,f_a,dim_common,f_b,
& dim_common,1.0d0,f_c,dima_sort)
END IF
END IF
END IF
END DO
END DO
CALL TCE_SORT_4(f_c,f_t,
& int_mb(k_range+p4b-1),int_mb(k_range+p3b-1),
& int_mb(k_range+h2b-1),int_mb(k_range+h1b-1),
& 2,1,4,3,0.5d0)
CALL ADD_HASH_BLOCK(d_c,f_t,dimc,
& int_mb(k_c_offset),(h2b-1+noab*(h1b-1+noab*
& (p4b-noab-1+nvab*(p3b-noab-1)))))
next = NXTASK(nprocs, 1)
END IF
count = count + 1
END IF
END IF
END IF
END DO
END DO
END DO
END DO
next = NXTASK(-nprocs, 1)
call GA_SYNC()
deallocate(f_a,stat=e_a)
deallocate(f_b,stat=e_b)
deallocate(f_c,stat=e_c)
deallocate(f_t,stat=e_t)
if (e_a.ne.0) call errquit("free a",0,MA_ERR)
if (e_b.ne.0) call errquit("free b",1,MA_ERR)
if (e_c.ne.0) call errquit("free c",2,MA_ERR)
if (e_t.ne.0) call errquit("free t",3,MA_ERR)
RETURN
END
SUBROUTINE ccsd_t2_8_task_loops(d_a,k_a_offset,
& d_b,k_b_offset,
& d_c,k_c_offset,
& maxh,maxp)
C $Id: ccsd_t2.F 27404 2015-08-24 14:20:43Z jhammond $
C This is a Fortran77 program generated by Tensor Contraction Engine v.1.0
C Copyright (c) Battelle & Pacific Northwest National Laboratory (2002)
C i0 ( p3 p4 h1 h2 )_vt + = 1/2 * Sum ( p5 p6 ) * t ( p5 p6 h1 h2 )_t * v ( p3 p4 p5 p6 )_v
IMPLICIT NONE
#include "global.fh"
#include "mafdecls.fh"
#include "sym.fh"
#include "errquit.fh"
#include "tce.fh"
integer :: d_a,d_b,d_c
integer :: k_a_offset,k_b_offset,k_c_offset
integer :: maxh,maxp,dimhhpp,dimpppp,dimtemp
integer :: next,nprocs,count
integer :: p5b,p6b,p3b,p4b,h1b,h2b
integer :: p5b_1,p6b_1,h1b_1,h2b_1
integer :: p3b_2,p4b_2,p5b_2,p6b_2
integer :: dima,dimb,dimc,dim_common,dima_sort,dimb_sort
double precision, allocatable :: f_a(:)
double precision, allocatable :: f_b(:)
double precision, allocatable :: f_c(:)
#ifdef USE_FASTMEM
!dec$ attributes fastmem :: f_a,f_b,f_c
#endif
integer :: e_a,e_b,e_c
double precision alpha
integer p5b_in,p6b_in,me
integer NXTASK
external NXTASK
nprocs = GA_NNODES()
count = 0
next = NXTASK(nprocs, 1)
me = ga_nodeid()
dimhhpp = maxh*maxh*maxp*maxp
dimpppp = maxp*maxp*maxp*maxp
dimtemp = max(dimpppp,dimhhpp)
allocate(f_a(1:dimhhpp),stat=e_a)
allocate(f_b(1:dimpppp),stat=e_b)
allocate(f_c(1:dimhhpp),stat=e_c)
if (e_a.ne.0) call errquit("alloc a",dimhhpp,MA_ERR)
if (e_b.ne.0) call errquit("alloc b",dimpppp,MA_ERR)
if (e_c.ne.0) call errquit("alloc c",dimhhpp,MA_ERR)
DO p3b = noab+1,noab+nvab
DO p4b = p3b,noab+nvab
DO h1b = 1,noab
DO h2b = h1b,noab
IF ((.not.restricted).or.
& ( int_mb(k_spin+p3b-1)+int_mb(k_spin+p4b-1)
& +int_mb(k_spin+h1b-1)+int_mb(k_spin+h2b-1).ne.8)) THEN
IF (int_mb(k_spin+p3b-1)+int_mb(k_spin+p4b-1) .eq.
& int_mb(k_spin+h1b-1)+int_mb(k_spin+h2b-1)) THEN
IF (ieor(int_mb(k_sym+p3b-1),ieor(int_mb(k_sym+p4b-1),
& ieor(int_mb(k_sym+h1b-1),int_mb(k_sym+h2b-1))))
& .eq. ieor(irrep_v,irrep_t)) THEN
IF (next.eq.count) THEN
dima_sort = int_mb(k_range+h1b-1)
& * int_mb(k_range+h2b-1)
dimb_sort = int_mb(k_range+p3b-1)
& * int_mb(k_range+p4b-1)
dimc = int_mb(k_range+p3b-1) * int_mb(k_range+p4b-1)
& * int_mb(k_range+h1b-1) * int_mb(k_range+h2b-1)
CALL DFILL(dimc,0.0d0,f_c,1)
DO p5b_in =me,me+nvab-1
p5b=mod(p5b_in,nvab)+noab+1
DO p6b_in=me,me+nvab+noab-p5b
p6b=mod(p6b_in,noab+nvab-p5b+1)+p5b
IF (int_mb(k_spin+p5b-1)+int_mb(k_spin+p6b-1) .eq.
& int_mb(k_spin+h1b-1)+int_mb(k_spin+h2b-1)) THEN
IF (ieor(int_mb(k_sym+p5b-1),ieor(int_mb(k_sym+p6b-1),
& ieor(int_mb(k_sym+h1b-1),int_mb(k_sym+h2b-1))))
& .eq. irrep_t) THEN
CALL TCE_RESTRICTED_4(p5b,p6b,h1b,h2b,
& p5b_1,p6b_1,h1b_1,h2b_1)
CALL TCE_RESTRICTED_4(p3b,p4b,p5b,p6b,
& p3b_2,p4b_2,p5b_2,p6b_2)
dim_common = int_mb(k_range+p5b-1)
& * int_mb(k_range+p6b-1)
dima = dim_common * dima_sort
dimb = dim_common * dimb_sort
IF ((dima .gt. 0) .and. (dimb .gt. 0)) THEN
CALL GET_HASH_BLOCK(d_a,f_a,dima,
& int_mb(k_a_offset),(h2b_1-1+noab*(h1b_1-1+noab*
& (p6b_1-noab-1+nvab*(p5b_1-noab-1)))))
if(.not.intorb) then
CALL GET_HASH_BLOCK(d_b,f_b,dimb,
& int_mb(k_b_offset),(p6b_2-1+(noab+nvab)*
& (p5b_2-1+(noab+nvab)*(p4b_2-1+(noab+nvab)*
& (p3b_2-1)))))
else
CALL GET_HASH_BLOCK_I(d_b,f_b,dimb,
& int_mb(k_b_offset),(p6b_2-1+(noab+nvab)*
& (p5b_2-1+(noab+nvab)*(p4b_2-1+(noab+nvab)*
& (p3b_2-1)))),p6b_2,p5b_2,p4b_2,p3b_2)
end if
if (p5b .eq. p6b) then
alpha = 1.0d0
else
alpha = 2.0d0
end if
call t2_p8(int_mb(k_range+h1b-1),
& int_mb(k_range+h2b-1),
& int_mb(k_range+p3b-1),
& int_mb(k_range+p4b-1),
& int_mb(k_range+p5b-1),
& int_mb(k_range+p6b-1),
& f_a,f_b,f_c,
& 0.5d0*alpha)
END IF
END IF
END IF
END DO
END DO
CALL ADD_HASH_BLOCK(d_c,f_c,dimc,
& int_mb(k_c_offset),(h2b-1+noab*(h1b-1+noab*
& (p4b-noab-1+nvab*(p3b-noab-1)))))
next = NXTASK(nprocs, 1)
END IF
count = count + 1
END IF
END IF
END IF
END DO
END DO
END DO
END DO
next = NXTASK(-nprocs, 1)
call GA_SYNC()
deallocate(f_a,stat=e_a)
deallocate(f_b,stat=e_b)
deallocate(f_c,stat=e_c)
if (e_a.ne.0) call errquit("free a",0,MA_ERR)
if (e_b.ne.0) call errquit("free b",0,MA_ERR)
if (e_c.ne.0) call errquit("free t",0,MA_ERR)
RETURN
END
integer function ccsd_t2_8_count()
IMPLICIT NONE
#include "global.fh"
#include "mafdecls.fh"
#include "sym.fh"
#include "errquit.fh"
#include "tce.fh"
integer :: n
integer :: p5b,p6b,p3b,p4b,h1b,h2b
n = 0
DO p3b = noab+1,noab+nvab
DO p4b = p3b,noab+nvab
DO h1b = 1,noab
DO h2b = h1b,noab
IF ((.not.restricted).or.
& ( int_mb(k_spin+p3b-1)+int_mb(k_spin+p4b-1)
& +int_mb(k_spin+h1b-1)+int_mb(k_spin+h2b-1).ne.8)) THEN
IF (int_mb(k_spin+p3b-1)+int_mb(k_spin+p4b-1) .eq.
& int_mb(k_spin+h1b-1)+int_mb(k_spin+h2b-1)) THEN
IF (ieor(int_mb(k_sym+p3b-1),ieor(int_mb(k_sym+p4b-1),
& ieor(int_mb(k_sym+h1b-1),int_mb(k_sym+h2b-1))))
& .eq. ieor(irrep_v,irrep_t)) THEN
!DO p5b = noab+1,noab+nvab
! DO p6b = p5b,noab+nvab
! IF (int_mb(k_spin+p5b-1)+int_mb(k_spin+p6b-1) .eq.
& ! int_mb(k_spin+h1b-1)+int_mb(k_spin+h2b-1)) THEN
! IF (ieor(int_mb(k_sym+p5b-1),ieor(int_mb(k_sym+p6b-1),
& ! ieor(int_mb(k_sym+h1b-1),int_mb(k_sym+h2b-1))))
& ! .eq. irrep_t) THEN
n = n+1
! END IF
! END IF
! END DO
!END DO
END IF
END IF
END IF
END DO
END DO
END DO
END DO
ccsd_t2_8_count = n
RETURN
END
subroutine ccsd_t2_8_make_list(num_tasks, task_list)
IMPLICIT NONE
#include "global.fh"
#include "mafdecls.fh"
#include "sym.fh"
#include "errquit.fh"
#include "tce.fh"
integer, intent(in) :: num_tasks
integer, intent(inout) :: task_list(4,num_tasks)
integer :: p5b,p6b,p3b,p4b,h1b,h2b
integer :: i
i = 0
DO p3b = noab+1,noab+nvab
DO p4b = p3b,noab+nvab
DO h1b = 1,noab
DO h2b = h1b,noab
IF ((.not.restricted).or.
& ( int_mb(k_spin+p3b-1)+int_mb(k_spin+p4b-1)
& +int_mb(k_spin+h1b-1)+int_mb(k_spin+h2b-1).ne.8)) THEN
IF (int_mb(k_spin+p3b-1)+int_mb(k_spin+p4b-1) .eq.
& int_mb(k_spin+h1b-1)+int_mb(k_spin+h2b-1)) THEN
IF (ieor(int_mb(k_sym+p3b-1),ieor(int_mb(k_sym+p4b-1),
& ieor(int_mb(k_sym+h1b-1),int_mb(k_sym+h2b-1))))
& .eq. ieor(irrep_v,irrep_t)) THEN
!DO p5b = noab+1,noab+nvab
! DO p6b = p5b,noab+nvab
! IF (int_mb(k_spin+p5b-1)+int_mb(k_spin+p6b-1) .eq.
& ! int_mb(k_spin+h1b-1)+int_mb(k_spin+h2b-1)) THEN
! IF (ieor(int_mb(k_sym+p5b-1),ieor(int_mb(k_sym+p6b-1),
& ! ieor(int_mb(k_sym+h1b-1),int_mb(k_sym+h2b-1))))
& ! .eq. irrep_t) THEN
i = i + 1
task_list(1,i) = p3b
task_list(2,i) = p4b
task_list(3,i) = h1b
task_list(4,i) = h2b
! task_list(5,i) = p5b
! task_list(6,i) = p6b
! END IF
! END IF
! END DO
!END DO
END IF
END IF
END IF
END DO
END DO