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Acceleration with a large number of dets

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This commit is contained in:
Anthony Scemama 2011-05-25 09:47:00 +02:00
parent 2b22d66cef
commit f37354d98c
1 changed files with 71 additions and 18 deletions
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89
src/det.irp.f
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@ -266,17 +266,22 @@ END_PROVIDER
integer :: ik,il,jk,jl, idx(4) integer :: ik,il,jk,jl, idx(4)
real :: phase real :: phase
integer :: exc(4), nact, nact2 integer :: exc(4), nact, nact2
real :: det_kl real :: det_kl, det_k
integer :: det_exc integer :: det_exc
two_e_density_num = 0 two_e_density_num = 0
PROVIDE det PROVIDE det
print *, 'Computing two-electron DM'
do k=1,det_num do k=1,det_num
det_k = det_coef(k)
if ( abs(det_k) < 1.e-5) then
cycle
endif
do l=k,det_num do l=k,det_num
det_kl = det_coef(k)*det_coef(l) det_kl = det_k*det_coef(l)
if ( (k /= l).and.(abs(det_kl) < 1.e-5) ) then if ( (k /= l).or.(abs(det_kl) < 1.e-5) ) then
cycle cycle
endif endif
@ -298,9 +303,15 @@ END_PROVIDER
BEGIN_SHELL [ /usr/bin/python ] BEGIN_SHELL [ /usr/bin/python ]
code = """ code = """
notfound = .True. notfound = .True.
idx = (/ min(%(I)s,%(J)s), max(%(I)s,%(J)s), min(%(K)s,%(L)s), max(%(K)s,%(L)s) /) idx(1) = min(%(I)s,%(J)s)
idx(2) = max(%(I)s,%(J)s)
idx(3) = min(%(K)s,%(L)s)
idx(4) = max(%(K)s,%(L)s)
do q=1,two_e_density_num do q=1,two_e_density_num
if (sum(abs(two_e_density_indice(:,q)-idx))) then if ( (two_e_density_indice(1,q)==idx(1)) .and. &
(two_e_density_indice(2,q)==idx(2)) .and. &
(two_e_density_indice(3,q)==idx(3)) .and. &
(two_e_density_indice(4,q)==idx(4)) ) then
two_e_density_value(1,q) += det_kl two_e_density_value(1,q) += det_kl
two_e_density_value(2,q) += det_kl two_e_density_value(2,q) += det_kl
notfound = .False. notfound = .False.
@ -309,15 +320,24 @@ code = """
enddo enddo
if (notfound) then if (notfound) then
two_e_density_num += 1 two_e_density_num += 1
two_e_density_indice(:,two_e_density_num)=idx two_e_density_indice(1,two_e_density_num)=idx(1)
two_e_density_indice(2,two_e_density_num)=idx(2)
two_e_density_indice(3,two_e_density_num)=idx(3)
two_e_density_indice(4,two_e_density_num)=idx(4)
two_e_density_value(1,two_e_density_num) = det_kl two_e_density_value(1,two_e_density_num) = det_kl
two_e_density_value(2,two_e_density_num) = det_kl two_e_density_value(2,two_e_density_num) = det_kl
endif endif
notfound = .True. notfound = .True.
idx = (/ min(%(I)s,%(K)s), max(%(I)s,%(K)s), min(%(J)s,%(L)s), max(%(J)s,%(L)s) /) idx(1) = min(%(I)s,%(K)s)
idx(2) = max(%(I)s,%(K)s)
idx(3) = min(%(J)s,%(L)s)
idx(4) = max(%(J)s,%(L)s)
do q=1,two_e_density_num do q=1,two_e_density_num
if (sum(abs(two_e_density_indice(:,q)-idx))) then if ( (two_e_density_indice(1,q)==idx(1)) .and. &
(two_e_density_indice(2,q)==idx(2)) .and. &
(two_e_density_indice(3,q)==idx(3)) .and. &
(two_e_density_indice(4,q)==idx(4)) ) then
two_e_density_value(1,q) -= det_kl two_e_density_value(1,q) -= det_kl
notfound = .False. notfound = .False.
exit exit
@ -325,17 +345,26 @@ code = """
enddo enddo
if (notfound) then if (notfound) then
two_e_density_num += 1 two_e_density_num += 1
two_e_density_indice(:,two_e_density_num)=idx two_e_density_indice(1,two_e_density_num)=idx(1)
two_e_density_indice(2,two_e_density_num)=idx(2)
two_e_density_indice(3,two_e_density_num)=idx(3)
two_e_density_indice(4,two_e_density_num)=idx(4)
two_e_density_value(1,two_e_density_num) = -det_kl two_e_density_value(1,two_e_density_num) = -det_kl
two_e_density_value(2,two_e_density_num) = 0. two_e_density_value(2,two_e_density_num) = 0.
endif endif
""" """
code1 = """ code1 = """
idx = (/ min(%(I)s,%(J)s), max(%(I)s,%(J)s), min(%(K)s,%(L)s), max(%(K)s,%(L)s) /) idx(1) = min(%(I)s,%(J)s)
idx(2) = max(%(I)s,%(J)s)
idx(3) = min(%(K)s,%(L)s)
idx(4) = max(%(K)s,%(L)s)
notfound = .True. notfound = .True.
do q=1,two_e_density_num do q=1,two_e_density_num
if (sum(abs(two_e_density_indice(:,q)-idx))) then if ( (two_e_density_indice(1,q)==idx(1)) .and. &
(two_e_density_indice(2,q)==idx(2)) .and. &
(two_e_density_indice(3,q)==idx(3)) .and. &
(two_e_density_indice(4,q)==idx(4)) ) then
two_e_density_value(1,q) += det_kl two_e_density_value(1,q) += det_kl
notfound = .False. notfound = .False.
exit exit
@ -343,15 +372,24 @@ code1 = """
enddo enddo
if (notfound) then if (notfound) then
two_e_density_num += 1 two_e_density_num += 1
two_e_density_indice(:,two_e_density_num)=idx two_e_density_indice(1,two_e_density_num)=idx(1)
two_e_density_indice(2,two_e_density_num)=idx(2)
two_e_density_indice(3,two_e_density_num)=idx(3)
two_e_density_indice(4,two_e_density_num)=idx(4)
two_e_density_value(1,two_e_density_num) = det_kl two_e_density_value(1,two_e_density_num) = det_kl
two_e_density_value(2,two_e_density_num) = 0. two_e_density_value(2,two_e_density_num) = 0.
endif endif
notfound = .True. notfound = .True.
idx = (/ min(%(I)s,%(K)s), max(%(I)s,%(K)s), min(%(J)s,%(L)s), max(%(J)s,%(L)s) /) idx(1) = min(%(I)s,%(K)s)
idx(2) = max(%(I)s,%(K)s)
idx(3) = min(%(J)s,%(L)s)
idx(4) = max(%(J)s,%(L)s)
do q=1,two_e_density_num do q=1,two_e_density_num
if (sum(abs(two_e_density_indice(:,q)-idx))) then if ( (two_e_density_indice(1,q)==idx(1)) .and. &
(two_e_density_indice(2,q)==idx(2)) .and. &
(two_e_density_indice(3,q)==idx(3)) .and. &
(two_e_density_indice(4,q)==idx(4)) ) then
two_e_density_value(1,q) -= det_kl two_e_density_value(1,q) -= det_kl
notfound = .False. notfound = .False.
exit exit
@ -359,7 +397,10 @@ code1 = """
enddo enddo
if (notfound) then if (notfound) then
two_e_density_num += 1 two_e_density_num += 1
two_e_density_indice(:,two_e_density_num)=idx two_e_density_indice(1,two_e_density_num)=idx(1)
two_e_density_indice(2,two_e_density_num)=idx(2)
two_e_density_indice(3,two_e_density_num)=idx(3)
two_e_density_indice(4,two_e_density_num)=idx(4)
two_e_density_value(1,two_e_density_num) = -det_kl two_e_density_value(1,two_e_density_num) = -det_kl
two_e_density_value(2,two_e_density_num) = 0. two_e_density_value(2,two_e_density_num) = 0.
endif endif
@ -367,9 +408,15 @@ code1 = """
code2 = """ code2 = """
notfound = .True. notfound = .True.
idx = (/ min(%(I)s,%(J)s), max(%(I)s,%(J)s), min(%(K)s,%(L)s), max(%(K)s,%(L)s) /) idx(1) = min(%(I)s,%(J)s)
idx(2) = max(%(I)s,%(J)s)
idx(3) = min(%(K)s,%(L)s)
idx(4) = max(%(K)s,%(L)s)
do q=1,two_e_density_num do q=1,two_e_density_num
if (sum(abs(two_e_density_indice(:,q)-idx))) then if ( (two_e_density_indice(1,q)==idx(1)) .and. &
(two_e_density_indice(2,q)==idx(2)) .and. &
(two_e_density_indice(3,q)==idx(3)) .and. &
(two_e_density_indice(4,q)==idx(4)) ) then
two_e_density_value(2,q) += det_kl two_e_density_value(2,q) += det_kl
notfound = .False. notfound = .False.
exit exit
@ -377,7 +424,10 @@ code2 = """
enddo enddo
if (notfound) then if (notfound) then
two_e_density_num += 1 two_e_density_num += 1
two_e_density_indice(:,two_e_density_num)=idx two_e_density_indice(1,two_e_density_num)=idx(1)
two_e_density_indice(2,two_e_density_num)=idx(2)
two_e_density_indice(3,two_e_density_num)=idx(3)
two_e_density_indice(4,two_e_density_num)=idx(4)
two_e_density_value(1,two_e_density_num) = 0. two_e_density_value(1,two_e_density_num) = 0.
two_e_density_value(2,two_e_density_num) = det_kl two_e_density_value(2,two_e_density_num) = det_kl
endif endif
@ -471,6 +521,7 @@ END_SHELL
call set_density_matrix_two_num(two_e_density_num) call set_density_matrix_two_num(two_e_density_num)
call set_density_matrix_two_indice(two_e_density_indice) call set_density_matrix_two_indice(two_e_density_indice)
call set_density_matrix_two_value(two_e_density_value) call set_density_matrix_two_value(two_e_density_value)
print *, 'Done'
END_PROVIDER END_PROVIDER
@ -490,6 +541,7 @@ BEGIN_PROVIDER [ real, one_e_density_mo, (mo_active_num,mo_active_num,2) ]
return return
endif endif
print *, 'Computing one-electron DM'
do p=1,2 do p=1,2
do i=1,mo_active_num do i=1,mo_active_num
do j=1,mo_active_num do j=1,mo_active_num
@ -532,5 +584,6 @@ BEGIN_PROVIDER [ real, one_e_density_mo, (mo_active_num,mo_active_num,2) ]
enddo enddo
call set_density_matrix_one(one_e_density_mo) call set_density_matrix_one(one_e_density_mo)
print *, 'Done'
END_PROVIDER END_PROVIDER