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