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trying to speed up the PT2 in TC by transposing the array of tc integrals

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eginer 2024-05-07 19:43:05 +02:00
parent 17ae4d8fe2
commit b7787f5e6d
10 changed files with 404 additions and 94 deletions
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8
plugins/local/bi_ort_ints/total_twoe_pot.irp.f
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@ -259,15 +259,21 @@ BEGIN_PROVIDER [ double precision, mo_bi_ortho_tc_two_e_transp, (mo_num, mo_num,
END_DOC
integer :: i,j,k,l
print*,'Providing mo_bi_ortho_tc_two_e_transp'
double precision :: t0,t1
call wall_time(t0)
do i = 1, mo_num
do j = 1, mo_num
do k = 1, mo_num
do l = 1, mo_num
mo_bi_ortho_tc_two_e_transp(i,j,k,l) = mo_bi_ortho_tc_two_e_transp(k,l,i,j)
mo_bi_ortho_tc_two_e_transp(i,j,k,l) = mo_bi_ortho_tc_two_e(k,l,i,j)
enddo
enddo
enddo
enddo
call wall_time(t1)
print *, ' WALL TIME for PROVIDING mo_bi_ortho_tc_two_e_transp (min)', (t1-t0)/60.d0
END_PROVIDER
! ---

140
plugins/local/cipsi_tc_bi_ortho/get_d0_transp.irp.f Normal file
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@ -0,0 +1,140 @@
subroutine get_d0_transp(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, coefs)
!todo: indices/conjg should be okay for complex
use bitmasks
implicit none
integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2)
integer(bit_kind), intent(in) :: phasemask(N_int,2)
logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2)
integer(bit_kind) :: det(N_int, 2)
double precision, intent(in) :: coefs(N_states,2)
double precision, intent(inout) :: mat_l(N_states, mo_num, mo_num)
double precision, intent(inout) :: mat_r(N_states, mo_num, mo_num)
integer, intent(in) :: h(0:2,2), p(0:4,2), sp
integer :: i, j, k, s, h1, h2, p1, p2, puti, putj, mm
double precision :: phase
double precision :: hij,hji
double precision, external :: get_phase_bi
logical :: ok
integer, parameter :: bant=1
double precision, allocatable :: hij_cache1(:), hij_cache2(:)
allocate (hij_cache1(mo_num),hij_cache2(mo_num))
double precision, allocatable :: hji_cache1(:), hji_cache2(:)
allocate (hji_cache1(mo_num),hji_cache2(mo_num))
! print*,'in get_d0_new'
! call debug_det(gen,N_int)
! print*,'coefs',coefs(1,:)
if(sp == 3) then ! AB
h1 = p(1,1)
h2 = p(1,2)
do p1=1, mo_num
if(bannedOrb(p1, 1)) cycle
! call get_mo_two_e_integrals_complex(p1,h2,h1,mo_num,hij_cache1,mo_integrals_map)
do mm = 1, mo_num
hij_cache1(mm) = mo_bi_ortho_tc_two_e(mm,p1,h2,h1)
hji_cache1(mm) = mo_bi_ortho_tc_two_e_transp(mm,p1,h2,h1)
enddo
!!!!!!!!!! <alpha|H|psi>
do p2=1, mo_num
if(bannedOrb(p2,2)) cycle
if(banned(p1, p2, bant)) cycle ! rentable?
if(p1 == h1 .or. p2 == h2) then
call apply_particles(mask, 1,p1,2,p2, det, ok, N_int)
! call i_h_j_complex(gen, det, N_int, hij) ! need to take conjugate of this
! call i_h_j_complex(det, gen, N_int, hij)
call htilde_mu_mat_opt_bi_ortho_no_3e(det,gen,N_int, hij)
else
phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int)
hij = hij_cache1(p2) * phase
end if
if (hij == (0.d0,0.d0)) cycle
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
mat_r(k, p1, p2) = mat_r(k, p1, p2) + coefs(k,2) * hij ! HOTSPOT
enddo
end do
!!!!!!!!!! <phi|H|alpha>
do p2=1, mo_num
if(bannedOrb(p2,2)) cycle
if(banned(p1, p2, bant)) cycle ! rentable?
if(p1 == h1 .or. p2 == h2) then
call apply_particles(mask, 1,p1,2,p2, det, ok, N_int)
! call i_h_j_complex(gen, det, N_int, hij) ! need to take conjugate of this
! call i_h_j_complex(det, gen, N_int, hij)
call htilde_mu_mat_opt_bi_ortho_no_3e(gen,det,N_int, hji)
else
phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int)
hji = hji_cache1(p2) * phase
end if
if (hji == (0.d0,0.d0)) cycle
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
mat_l(k, p1, p2) = mat_l(k, p1, p2) + coefs(k,1) * hji ! HOTSPOT
enddo
end do
end do
else ! AA BB
p1 = p(1,sp)
p2 = p(2,sp)
do puti=1, mo_num
if(bannedOrb(puti, sp)) cycle
! call get_mo_two_e_integrals_complex(puti,p2,p1,mo_num,hij_cache1,mo_integrals_map,mo_integrals_map_2)
! call get_mo_two_e_integrals_complex(puti,p1,p2,mo_num,hij_cache2,mo_integrals_map,mo_integrals_map_2)
do mm = 1, mo_num
hij_cache1(mm) = mo_bi_ortho_tc_two_e(mm,puti,p2,p1)
hij_cache2(mm) = mo_bi_ortho_tc_two_e(mm,puti,p1,p2)
hji_cache1(mm) = mo_bi_ortho_tc_two_e_transp(mm,puti,p2,p1)
hji_cache2(mm) = mo_bi_ortho_tc_two_e_transp(mm,puti,p1,p2)
enddo
!!!!!!!!!! <alpha|H|psi>
do putj=puti+1, mo_num
if(bannedOrb(putj, sp)) cycle
if(banned(puti, putj, bant)) cycle ! rentable?
if(puti == p1 .or. putj == p2 .or. puti == p2 .or. putj == p1) then
call apply_particles(mask, sp,puti,sp,putj, det, ok, N_int)
!call i_h_j_complex(gen, det, N_int, hij) ! need to take conjugate of this
! call i_h_j_complex(det, gen, N_int, hij)
call htilde_mu_mat_opt_bi_ortho_no_3e(det,gen,N_int, hij)
if (hij == 0.d0) cycle
else
! hij = (mo_two_e_integral_complex(p1, p2, puti, putj) - mo_two_e_integral_complex(p2, p1, puti, putj))
! hij = (mo_bi_ortho_tc_two_e(p1, p2, puti, putj) - mo_bi_ortho_tc_two_e(p2, p1, puti, putj))
hij = (mo_bi_ortho_tc_two_e(puti, putj, p1, p2) - mo_bi_ortho_tc_two_e(puti, putj, p2, p1))
if (hij == 0.d0) cycle
hij = (hij) * get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2, N_int)
end if
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
mat_r(k, puti, putj) = mat_r(k, puti, putj) + coefs(k,2) * hij
enddo
end do
!!!!!!!!!! <phi|H|alpha>
do putj=puti+1, mo_num
if(bannedOrb(putj, sp)) cycle
if(banned(puti, putj, bant)) cycle ! rentable?
if(puti == p1 .or. putj == p2 .or. puti == p2 .or. putj == p1) then
call apply_particles(mask, sp,puti,sp,putj, det, ok, N_int)
call htilde_mu_mat_opt_bi_ortho_no_3e(gen,det,N_int, hji)
if (hji == 0.d0) cycle
else
! hji = (mo_bi_ortho_tc_two_e( p1, p2, puti, putj) - mo_bi_ortho_tc_two_e( p2, p1, puti, putj))
hji = (mo_bi_ortho_tc_two_e_transp(puti, putj, p1, p2 ) - mo_bi_ortho_tc_two_e_transp( puti, putj, p2, p1))
if (hji == 0.d0) cycle
hji = (hji) * get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2, N_int)
end if
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
mat_l(k, puti, putj) = mat_l(k, puti, putj) + coefs(k,1) * hji
enddo
end do
end do
end if
deallocate(hij_cache1,hij_cache2)
end

3
plugins/local/cipsi_tc_bi_ortho/get_d2_good.irp.f
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@ -25,9 +25,6 @@ subroutine get_d2_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h,
integer :: bant
bant = 1
! print*, 'in get_d2_new'
! call debug_det(gen,N_int)
! print*,'coefs',coefs(1,:)
tip = p(0,1) * p(0,2) ! number of alpha particles times number of beta particles

235
plugins/local/cipsi_tc_bi_ortho/get_d2_transp.irp.f Normal file
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@ -0,0 +1,235 @@
subroutine get_d2_new_transp(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, coefs)
!todo: indices/conjg should be correct for complex
use bitmasks
implicit none
integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2)
integer(bit_kind), intent(in) :: phasemask(N_int,2)
logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2)
double precision, intent(in) :: coefs(N_states,2)
double precision, intent(inout) :: mat_r(N_states, mo_num, mo_num)
double precision, intent(inout) :: mat_l(N_states, mo_num, mo_num)
integer, intent(in) :: h(0:2,2), p(0:4,2), sp
double precision, external :: get_phase_bi
integer :: i, j, k, tip, ma, mi, puti, putj
integer :: h1, h2, p1, p2, i1, i2
double precision :: phase
double precision :: hij,hji
integer, parameter:: turn2d(2,3,4) = reshape((/0,0, 0,0, 0,0, 3,4, 0,0, 0,0, 2,4, 1,4, 0,0, 2,3, 1,3, 1,2 /), (/2,3,4/))
integer, parameter :: turn2(2) = (/2, 1/)
integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/))
integer :: bant
bant = 1
tip = p(0,1) * p(0,2) ! number of alpha particles times number of beta particles
ma = sp !1:(alpha,alpha); 2:(b,b); 3:(a,b)
if(p(0,1) > p(0,2)) ma = 1 ! more alpha particles than beta particles
if(p(0,1) < p(0,2)) ma = 2 ! fewer alpha particles than beta particles
mi = mod(ma, 2) + 1
if(sp == 3) then ! if one alpha and one beta xhole
!(where xholes refer to the ionizations from the generator, not the holes occupied in the ionized generator)
if(ma == 2) bant = 2 ! if more beta particles than alpha particles
if(tip == 3) then ! if 3 of one particle spin and 1 of the other particle spin
puti = p(1, mi)
if(bannedOrb(puti, mi)) return
h1 = h(1, ma)
h2 = h(2, ma)
!! <alpha|H|psi>
do i = 1, 3 ! loop over all 3 combinations of 2 particles with spin ma
putj = p(i, ma)
if(banned(putj,puti,bant)) cycle
i1 = turn3(1,i)
i2 = turn3(2,i)
p1 = p(i1, ma)
p2 = p(i2, ma)
! |G> = |psi_{gen,i}>
! |G'> = a_{x1} a_{x2} |G>
! |alpha> = a_{puti}^{\dagger} a_{putj}^{\dagger} |G'>
! |alpha> = t_{x1,x2}^{puti,putj} |G>
! hij = <psi_{selectors,i}|H|alpha>
! |alpha> = t_{p1,p2}^{h1,h2}|psi_{selectors,i}>
!todo: <i|H|j> = (<h1,h2|p1,p2> - <h1,h2|p2,p1>) * phase
! <psi|H|j> += dconjg(c_i) * <i|H|j>
! <j|H|i> = (<p1,p2|h1,h2> - <p2,p1|h1,h2>) * phase
! <j|H|psi> += <j|H|i> * c_i
!!!!!!!!!!!!! WARNING !!!!!!!!!!!!!!!!
! take the transpose of what's written above because later use the complex conjugate
! hij = mo_bi_ortho_tc_two_e(h1, h2, p1, p2) - mo_bi_ortho_tc_two_e( h1, h2, p2, p1)
! hji = mo_bi_ortho_tc_two_e_transp(h1, h2, p1, p2) - mo_bi_ortho_tc_two_e_transp( h1, h2, p2, p1)
hij = mo_bi_ortho_tc_two_e_transp(p1, p2,h1, h2) - mo_bi_ortho_tc_two_e_transp( p1, p2, h2, h1)
hji = mo_bi_ortho_tc_two_e(p1, p2, h1, h2) - mo_bi_ortho_tc_two_e( p1, p2, h2, h1)
if (hij == 0.d0.or.hji==0.d0) cycle
! take conjugate to get contribution to <alpha|H|psi> instead of <psi|H|alpha>
! hij = dconjg(hij) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int)
phase = get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int)
hij = hij * phase
hji = hji * phase
if(ma == 1) then ! if particle spins are (alpha,alpha,alpha,beta), then puti is beta and putj is alpha
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
mat_r(k, putj, puti) = mat_r(k, putj, puti) + coefs(k,2) * hij
mat_l(k, putj, puti) = mat_l(k, putj, puti) + coefs(k,1) * hji
enddo
else ! if particle spins are (beta,beta,beta,alpha), then puti is alpha and putj is beta
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
mat_r(k, puti, putj) = mat_r(k, puti, putj) + coefs(k,2) * hij
mat_l(k, puti, putj) = mat_l(k, puti, putj) + coefs(k,1) * hji
enddo
end if
end do
else ! if 2 alpha and 2 beta particles
h1 = h(1,1)
h2 = h(1,2)
!! <alpha|H|psi>
do j = 1,2 ! loop over all 4 combinations of one alpha and one beta particle
putj = p(j, 2)
if(bannedOrb(putj, 2)) cycle
p2 = p(turn2(j), 2)
do i = 1,2
puti = p(i, 1)
if(banned(puti,putj,bant) .or. bannedOrb(puti,1)) cycle
p1 = p(turn2(i), 1)
! hij = <psi_{selectors,i}|H|alpha>
! hij = mo_bi_ortho_tc_two_e(p1, p2, h1, h2)
!!!!!!!!!!!!! WARNING !!!!!!!!!!!!!!!!
! take the transpose of what's written above because later use the complex conjugate
! hij = mo_bi_ortho_tc_two_e(h1, h2, p1, p2 )
! hji = mo_bi_ortho_tc_two_e_transp(h1, h2, p1, p2 )
hij = mo_bi_ortho_tc_two_e_transp(p1, p2 ,h1, h2 )
hji = mo_bi_ortho_tc_two_e( p1, p2, h1, h2)
if (hij /= 0.d0.or.hji==0.d0) then
! take conjugate to get contribution to <alpha|H|psi> instead of <psi|H|alpha>
! hij = dconjg(hij) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int)
phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int)
hij = hij * phase
hji = hji * phase
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
mat_r(k, puti, putj) = mat_r(k, puti, putj) + coefs(k,2) * hij
mat_l(k, puti, putj) = mat_l(k, puti, putj) + coefs(k,1) * hji
enddo
endif
end do
end do
end if
else ! if holes are (a,a) or (b,b)
if(tip == 0) then ! if particles are (a,a,a,a) or (b,b,b,b)
h1 = h(1, ma)
h2 = h(2, ma)
!! <alpha|H|psi>
do i=1,3
puti = p(i, ma)
if(bannedOrb(puti,ma)) cycle
do j=i+1,4
putj = p(j, ma)
if(bannedOrb(putj,ma)) cycle
if(banned(puti,putj,1)) cycle
i1 = turn2d(1, i, j)
i2 = turn2d(2, i, j)
p1 = p(i1, ma)
p2 = p(i2, ma)
! hij = mo_bi_ortho_tc_two_e(p1, p2, h1, h2) - mo_bi_ortho_tc_two_e(p2,p1, h1, h2)
!!!!!!!!!!!!! WARNING !!!!!!!!!!!!!!!!
! take the transpose of what's written above because later use the complex conjugate
hij = mo_bi_ortho_tc_two_e_transp(p1, p2, h1, h2) - mo_bi_ortho_tc_two_e_transp(p1, p2, h2,h1 )
hji = mo_bi_ortho_tc_two_e(p1, p2, h1, h2) - mo_bi_ortho_tc_two_e(p1, p2, h2,h1 )
if (hij == 0.d0.or.hji == 0.d0) cycle
! take conjugate to get contribution to <alpha|H|psi> instead of <psi|H|alpha>
! hij = dconjg(hij) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int)
phase = get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int)
hij = hij * phase
hji = hji * phase
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
mat_r(k, puti, putj) = mat_r(k, puti, putj) +coefs(k,2) * hij
mat_l(k, puti, putj) = mat_l(k, puti, putj) +coefs(k,1) * hji
enddo
end do
end do
else if(tip == 3) then ! if particles are (a,a,a,b) (ma=1,mi=2) or (a,b,b,b) (ma=2,mi=1)
h1 = h(1, mi)
h2 = h(1, ma)
p1 = p(1, mi)
!! <alpha|H|psi>
do i=1,3
puti = p(turn3(1,i), ma)
if(bannedOrb(puti,ma)) cycle
putj = p(turn3(2,i), ma)
if(bannedOrb(putj,ma)) cycle
if(banned(puti,putj,1)) cycle
p2 = p(i, ma)
! hij = mo_bi_ortho_tc_two_e(p1, p2, h1, h2)
!!!!!!!!!!!!! WARNING !!!!!!!!!!!!!!!!
! take the transpose of what's written above because later use the complex conjugate
hij = mo_bi_ortho_tc_two_e_transp(p1, p2 ,h1, h2)
hji = mo_bi_ortho_tc_two_e(p1, p2,h1, h2 )
if (hij == 0.d0) cycle
! take conjugate to get contribution to <alpha|H|psi> instead of <psi|H|alpha>
! hij = dconjg(hij) * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2, N_int)
phase = get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2, N_int)
hij = hij * phase
hji = hji * phase
if (puti < putj) then
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
mat_r(k, puti, putj) = mat_r(k, puti, putj) + coefs(k,2) * hij
mat_l(k, puti, putj) = mat_l(k, puti, putj) + coefs(k,1) * hji
enddo
else
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
mat_r(k, putj, puti) = mat_r(k, putj, puti) + coefs(k,2) * hij
mat_l(k, putj, puti) = mat_l(k, putj, puti) + coefs(k,1) * hji
enddo
endif
end do
else ! tip == 4 (a,a,b,b)
puti = p(1, sp)
putj = p(2, sp)
if(.not. banned(puti,putj,1)) then
p1 = p(1, mi)
p2 = p(2, mi)
h1 = h(1, mi)
h2 = h(2, mi)
!! <alpha|H|psi>
! hij = (mo_bi_ortho_tc_two_e(p1, p2, h1, h2) - mo_bi_ortho_tc_two_e(p2,p1, h1, h2))
!!!!!!!!!!!!! WARNING !!!!!!!!!!!!!!!!
! take the transpose of what's written above because later use the complex conjugate
hij = (mo_bi_ortho_tc_two_e_transp(p1, p2,h1, h2) - mo_bi_ortho_tc_two_e_transp(p2,p1,h1, h2))
hji = (mo_bi_ortho_tc_two_e(p1, p2,h1, h2) - mo_bi_ortho_tc_two_e(p2,p1,h1, h2))
if (hij /= 0.d0.or.hji==0.d0) then
! take conjugate to get contribution to <alpha|H|psi> instead of <psi|H|alpha>
! hij = dconjg(hij) * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2, N_int)
phase = get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2, N_int)
hij = hij * phase
hji = hji* phase
!DIR$ LOOP COUNT AVG(4)
do k=1,N_states
mat_r(k, puti, putj) = mat_r(k, puti, putj) + coefs(k,2) * hij
mat_l(k, puti, putj) = mat_l(k, puti, putj) + coefs(k,1) * hji
enddo
end if
end if
end if
end if
end

1
plugins/local/cipsi_tc_bi_ortho/pt2.irp.f
View File

@ -67,6 +67,7 @@ subroutine tc_pt2
call pt2_alloc(pt2_data_err, N_states)
call ZMQ_pt2(E_tc, pt2_data, pt2_data_err, relative_error,0) ! Stochastic PT2 and selection
call diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2)
call print_summary_tc(psi_energy_with_nucl_rep, pt2_data, pt2_data_err, N_det, N_configuration, N_states, psi_s2)
end

88
plugins/local/cipsi_tc_bi_ortho/selection.irp.f
View File

@ -636,10 +636,7 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
negMask(i,2) = not(mask(i,2))
end do
! print*,'in selection '
do i = 1, N_sel
! call debug_det(det(1,1,i),N_int)
! print*,i,dabs(psi_selectors_coef_transp_tc(1,2,i) * psi_selectors_coef_transp_tc(1,1,i))
if(interesting(i) < 0) then
stop 'prefetch interesting(i) and det(i)'
endif
@ -691,12 +688,20 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
call get_mask_phase(psi_det_sorted_tc(1,1,interesting(i)), phasemask,N_int)
if(nt == 4) then
if(transpose_two_e_int)then
call get_d2_new_transp(det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
else
call get_d2_new(det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
endif
elseif(nt == 3) then
call get_d1_new(det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
else
if(transpose_two_e_int)then
call get_d0_transp (det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
else
call get_d0_new (det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
endif
endif
elseif(nt == 4) then
call bitstring_to_list_in_selection(mobMask(1,1), p(1,1), p(0,1), N_int)
call bitstring_to_list_in_selection(mobMask(1,2), p(1,2), p(0,2), N_int)
@ -887,79 +892,11 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
call diag_htilde_mu_mat_fock_bi_ortho(N_int, det, hmono, htwoe, hthree, hii)
do istate = 1,N_states
delta_E = E0(istate) - Hii + E_shift
double precision :: alpha_h_psi_tmp, psi_h_alpha_tmp, error
if(debug_tc_pt2 == 1)then !! Using the old version
psi_h_alpha = 0.d0
alpha_h_psi = 0.d0
do iii = 1, N_det_selectors
call htilde_mu_mat_opt_bi_ortho_tot(psi_selectors(1,1,iii), det, N_int, i_h_alpha)
call htilde_mu_mat_opt_bi_ortho_tot(det, psi_selectors(1,1,iii), N_int, alpha_h_i)
call get_excitation_degree(psi_selectors(1,1,iii), det,degree,N_int)
if(degree == 0)then
print*,'problem !!!'
print*,'a determinant is already in the wave function !!'
print*,'it corresponds to the selector number ',iii
call debug_det(det,N_int)
stop
endif
! call htilde_mu_mat_opt_bi_ortho_no_3e(psi_selectors(1,1,iii), det, N_int, i_h_alpha)
! call htilde_mu_mat_opt_bi_ortho_no_3e(det, psi_selectors(1,1,iii), N_int, alpha_h_i)
psi_h_alpha += i_h_alpha * psi_selectors_coef_tc(iii,2,1) ! left function
alpha_h_psi += alpha_h_i * psi_selectors_coef_tc(iii,1,1) ! right function
enddo
else if(debug_tc_pt2 == 2)then !! debugging the new version
! psi_h_alpha_tmp = 0.d0
! alpha_h_psi_tmp = 0.d0
! do iii = 1, N_det_selectors ! old version
! call htilde_mu_mat_opt_bi_ortho_no_3e(psi_selectors(1,1,iii), det, N_int, i_h_alpha)
! call htilde_mu_mat_opt_bi_ortho_no_3e(det, psi_selectors(1,1,iii), N_int, alpha_h_i)
! psi_h_alpha_tmp += i_h_alpha * psi_selectors_coef_tc(iii,1,1) ! left function
! alpha_h_psi_tmp += alpha_h_i * psi_selectors_coef_tc(iii,2,1) ! right function
! enddo
psi_h_alpha_tmp = mat_l(istate, p1, p2) ! new version
alpha_h_psi_tmp = mat_r(istate, p1, p2) ! new version
psi_h_alpha = 0.d0
alpha_h_psi = 0.d0
do iii = 1, N_det ! old version
call htilde_mu_mat_opt_bi_ortho_no_3e(psi_det(1,1,iii), det, N_int, i_h_alpha)
call htilde_mu_mat_opt_bi_ortho_no_3e(det, psi_det(1,1,iii), N_int, alpha_h_i)
psi_h_alpha += i_h_alpha * psi_l_coef_bi_ortho(iii,1) ! left function
alpha_h_psi += alpha_h_i * psi_r_coef_bi_ortho(iii,1) ! right function
enddo
if(dabs(psi_h_alpha*alpha_h_psi/delta_E).gt.1.d-10)then
error = dabs(psi_h_alpha * alpha_h_psi - psi_h_alpha_tmp * alpha_h_psi_tmp)/dabs(psi_h_alpha * alpha_h_psi)
if(error.gt.1.d-2)then
call debug_det(det, N_int)
print*,'error =',error,psi_h_alpha * alpha_h_psi/delta_E,psi_h_alpha_tmp * alpha_h_psi_tmp/delta_E
print*,psi_h_alpha , alpha_h_psi
print*,psi_h_alpha_tmp , alpha_h_psi_tmp
print*,'selectors '
do iii = 1, N_det_selectors ! old version
print*,'iii',iii,psi_selectors_coef_tc(iii,1,1),psi_selectors_coef_tc(iii,2,1)
call htilde_mu_mat_opt_bi_ortho_no_3e(psi_selectors(1,1,iii), det, N_int, i_h_alpha)
call htilde_mu_mat_opt_bi_ortho_no_3e(det, psi_selectors(1,1,iii), N_int, alpha_h_i)
print*,i_h_alpha,alpha_h_i
call debug_det(psi_selectors(1,1,iii),N_int)
enddo
! print*,'psi_det '
! do iii = 1, N_det! old version
! print*,'iii',iii,psi_l_coef_bi_ortho(iii,1),psi_r_coef_bi_ortho(iii,1)
! call debug_det(psi_det(1,1,iii),N_int)
! enddo
stop
endif
endif
else
psi_h_alpha = mat_l(istate, p1, p2)
alpha_h_psi = mat_r(istate, p1, p2)
endif
val = 4.d0 * psi_h_alpha * alpha_h_psi
tmp = dsqrt(delta_E * delta_E + val)
! if (delta_E < 0.d0) then
! tmp = -tmp
! endif
e_pert(istate) = 0.25 * val / delta_E
! e_pert(istate) = 0.5d0 * (tmp - delta_E)
if(dsqrt(tmp).gt.1.d-4.and.dabs(psi_h_alpha).gt.1.d-4)then
coef(istate) = e_pert(istate) / psi_h_alpha
else
@ -976,15 +913,6 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
if(e_pert(istate).gt.0.d0)e_pert(istate)=0.d0
endif
! if(selection_tc == 1 )then
! if(e_pert(istate).lt.0.d0)then
! e_pert(istate) = 0.d0
! endif
! else if(selection_tc == -1)then
! if(e_pert(istate).gt.0.d0)then
! e_pert(istate) = 0.d0
! endif
! endif
enddo

3
plugins/local/cipsi_tc_bi_ortho/stochastic_cipsi.irp.f
View File

@ -88,6 +88,9 @@ subroutine run_stochastic_cipsi
call pt2_dealloc(pt2_data_err)
call pt2_alloc(pt2_data, N_states)
call pt2_alloc(pt2_data_err, N_states)
if(transpose_two_e_int)then
provide mo_bi_ortho_tc_two_e_transp
endif
call ZMQ_pt2(E_tc, pt2_data, pt2_data_err, relative_error,to_select) ! Stochastic PT2 and selection
! stop

2
plugins/local/fci_tc_bi/pt2_tc.irp.f
View File

@ -13,6 +13,8 @@ program tc_pt2_prog
pruning = -1.d0
touch pruning
read_wf = .True.
touch read_wf
! pt2_relative_error = 0.01d0
! touch pt2_relative_error

1
plugins/local/tc_bi_ortho/e_corr_bi_ortho.irp.f
View File

@ -27,7 +27,6 @@
if(degree == 1)then
e_pt2_tc_bi_orth_single += coef_pt1 * htilde_ij
else
! print*,'coef_pt1, e_pt2',coef_pt1,coef_pt1 * htilde_ij
e_pt2_tc_bi_orth_double += coef_pt1 * htilde_ij
endif
endif

11
plugins/local/tc_keywords/EZFIO.cfg
View File

@ -184,12 +184,6 @@ doc: Read/Write normal_two_body_bi_orth from/to disk [ Write | Read | None ]
interface: ezfio,provider,ocaml
default: None
[debug_tc_pt2]
type: integer
doc: If :: 1 then you compute the TC-PT2 the old way, :: 2 then you check with the new version but without three-body
interface: ezfio,provider,ocaml
default: -1
[only_spin_tc_right]
type: logical
doc: If |true|, only the right part of WF is used to compute spin dens
@ -268,3 +262,8 @@ doc: Thresholds on the Imag part of TC energy
interface: ezfio,provider,ocaml
default: 1.e-7
[transpose_two_e_int]
type: logical
doc: If |true|, you duplicate the two-electron TC integrals with the transpose matrix. Acceleates the PT2.
interface: ezfio,provider,ocaml
default: False