LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-23 04:43:50 +01:00
Code Issues Releases Wiki Activity

removed debug checks

Browse Source
This commit is contained in:
Yann Garniron 2016-09-08 12:27:37 +02:00
parent 2b35d4b863
commit 741b5deaba
2 changed files with 44 additions and 44 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

66
plugins/Full_CI_ZMQ/selection_double.irp.f
View File

@ -30,7 +30,7 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
call bitstring_to_list_ab(hole , hole_list , N_holes , N_int)
call bitstring_to_list_ab(particle, particle_list, N_particles, N_int)
call assert(psi_det_generators(1,1,i_generator) == psi_det_sorted(1,1,i_generator), "sorted selex")
!call assert(psi_det_generators(1,1,i_generator) == psi_det_sorted(1,1,i_generator), "sorted selex")
do s1=1,2
do s2=s1,2
sp = s1
@ -42,7 +42,7 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
h1 = hole_list(i1,s1)
h2 = hole_list(i2,s2)
call apply_holes(psi_det_generators(1,1,i_generator), s1,h1,s2,h2, mask, ok, N_int)
call assert(ok, irp_here)
!call assert(ok, irp_here)
logical :: banned(mo_tot_num, mo_tot_num)
logical :: bannedOrb(mo_tot_num, 2)
@ -98,7 +98,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
end if
call apply_holes(psi_det_generators(1,1,i_generator), s1, h1, s2, h2, mask, ok, N_int)
call assert(ok, "sosoqs")
!call assert(ok, "sosoqs")
do p1=1,mo_tot_num
if(bannedOrb(p1, s1)) cycle
ib = 1
@ -108,7 +108,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
if(banned(p1,p2)) cycle
if(mat(1, p1, p2) == 0d0) cycle
call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
call assert(ok, "ododod")
!call assert(ok, "ododod")
val = mat(1, p1, p2)
Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int)
@ -175,11 +175,11 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat)
call bitstring_to_list(mobMask(1,1), p(1,1), p(0,1), N_int)
call bitstring_to_list(mobMask(1,2), p(1,2), p(0,2), N_int)
call assert(nt >= 2, irp_here//"qsd")
!call assert(nt >= 2, irp_here//"qsd")
if(i < i_gen) then
if(nt == 4) call past_d2(banned, p, sp)
if(nt == 3) call past_d1(bannedOrb, p)
call assert(nt /= 2, "should have been discarded")
!call assert(nt /= 2, "should have been discarded")
else
if(nt == 4) then
call get_d2(det(1,1,i), psi_phasemask(1,1,i), bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, i))
@ -215,7 +215,7 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
tip = p(0,1) * p(0,2)
call assert(p(0,1) + p(0,2) == 4, irp_here//"df")
!call assert(p(0,1) + p(0,2) == 4, irp_here//"df")
ma = sp
if(p(0,1) > p(0,2)) ma = 1
if(p(0,1) < p(0,2)) ma = 2
@ -231,14 +231,14 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
i2 = turn3(2,i)
p1 = p(i1, ma)
p2 = p(i2, ma)
call assert(h(0,ma) == 2, "dmdmd")
call assert(p(0, ma) == 3, "dmdm2")
!call assert(h(0,ma) == 2, "dmdmd")
!call assert(p(0, ma) == 3, "dmdm2")
h1 = h(1, ma)
h2 = h(2, ma)
hij = (integral8(p1, p2, h1, h2) - integral8(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2)
call debug_hij(hij, gen, mask, mi, ma, puti, putj)
!call debug_hij(hij, gen, mask, mi, ma, puti, putj)
if(ma == 1) then
mat(:, putj, puti) += coefs * hij
else
@ -246,7 +246,7 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
end if
end do
else
call assert(tip == 4, "df")
!call assert(tip == 4, "df")
do i = 1,2
do j = 1,2
puti = p(i, 1)
@ -257,7 +257,7 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
h2 = h(1,2)
hij = integral8(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2)
call debug_hij(hij, gen, mask, 1, 2, puti, putj)
!call debug_hij(hij, gen, mask, 1, 2, puti, putj)
mat(:, puti, putj) += coefs * hij
end do
@ -277,7 +277,7 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
p1 = p(i1, ma)
p2 = p(i2, ma)
hij = (integral8(p1, p2, h1, h2) - integral8(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2)
call debug_hij(hij, gen, mask, ma, ma, puti, putj)
!call debug_hij(hij, gen, mask, ma, ma, puti, putj)
mat(:, puti, putj) += coefs * hij
end do
end do
@ -285,17 +285,17 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
h1 = h(1, mi)
h2 = h(1, ma)
p1 = p(1, mi)
call assert(ma == sp, "dldl")
!call assert(ma == sp, "dldl")
do i=1,3
p2 = p(i, ma)
puti = p(turn3(1,i), ma)
putj = p(turn3(2,i), ma)
hij = integral8(p1, p2, h1, h2) * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2)
call debug_hij(hij, gen, mask, ma, ma, puti, putj)
!call debug_hij(hij, gen, mask, ma, ma, puti, putj)
mat(:, min(puti, putj), max(puti, putj)) += coefs * hij
end do
else ! tip == 4
call assert(tip == 4, "qsdf")
!call assert(tip == 4, "qsdf")
puti = p(1, sp)
putj = p(2, sp)
p1 = p(1, mi)
@ -303,7 +303,7 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
h1 = h(1, mi)
h2 = h(2, mi)
hij = (integral8(p1, p2, h1, h2) - integral8(p2,p1, h1, h2)) * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2)
call debug_hij(hij, gen, mask,ma,ma, puti, putj)
!call debug_hij(hij, gen, mask,ma,ma, puti, putj)
mat(:, puti, putj) += coefs * hij
end if
end if
@ -324,7 +324,7 @@ subroutine debug_hij(hij, gen, mask, s1, s2, p1, p2)
integer :: exc(0:2,2,2)
call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
call assert(ok, "nokey")
!call assert(ok, "nokey")
call i_H_j_phase_out(gen,det,N_int,hij_ref,phase_ref,exc,degree)
if(hij /= hij_ref) then
print *, hij, hij_ref
@ -375,7 +375,7 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
if(sp == 3) then
!move MA
call assert(p(0,1)*p(0,2) == 2, "ddmmm")
!call assert(p(0,1)*p(0,2) == 2, "ddmmm")
puti = p(1,mi)
hfix = h(1,ma)
p1 = p(1,ma)
@ -385,13 +385,13 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
do putj=1, hfix-1
if(lbanned(putj, ma)) cycle
hij = (integral8(p1, p2, putj, hfix)-integral8(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2)
call debug_hij(hij, gen, mask, mi, ma, puti, putj)
!call debug_hij(hij, gen, mask, mi, ma, puti, putj)
tmp_row(:,putj) += hij * coefs
end do
do putj=hfix+1, mo_tot_num
if(lbanned(putj, ma)) cycle
hij = (integral8(p1, p2, hfix, putj)-integral8(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2)
call debug_hij(hij, gen, mask, mi, ma, puti, putj)
!call debug_hij(hij, gen, mask, mi, ma, puti, putj)
tmp_row(:,putj) += hij * coefs
end do
@ -411,11 +411,11 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
!p1 fixed
putj = p1
hij = integral8(p2,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix)
call debug_hij(hij, gen, mask, mi, ma, puti, putj)
!call debug_hij(hij, gen, mask, mi, ma, puti, putj)
tmp_row(:,puti) += hij * coefs
putj = p2
hij = integral8(p1,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix)
call debug_hij(hij, gen, mask, mi, ma, puti, putj)
!call debug_hij(hij, gen, mask, mi, ma, puti, putj)
tmp_row2(:,puti) += hij * coefs
end do
@ -437,13 +437,13 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
do putj=1,hfix-1
if(lbanned(putj,ma)) cycle
hij = (integral8(p1, p2, putj, hfix)-integral8(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2)
call debug_hij(hij, gen, mask, ma, ma, puti, putj)
!call debug_hij(hij, gen, mask, ma, ma, puti, putj)
tmp_row(:,putj) += hij * coefs
end do
do putj=hfix+1,mo_tot_num
if(lbanned(putj,ma)) cycle
hij = (integral8(p1, p2, hfix, putj)-integral8(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2)
call debug_hij(hij, gen, mask, ma, ma, puti, putj)
!call debug_hij(hij, gen, mask, ma, ma, puti, putj)
tmp_row(:,putj) += hij * coefs
end do
@ -451,7 +451,7 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
mat(:, puti, puti:) += tmp_row(:,puti:)
end do
else
call assert(sp == ma, "sp == ma")
!call assert(sp == ma, "sp == ma")
hfix = h(1,mi)
pfix = p(1,mi)
p1 = p(1,ma)
@ -462,12 +462,12 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
if(lbanned(puti,ma)) cycle
putj = p2
hij = integral8(pfix, p1, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1)
call debug_hij(hij, gen, mask, ma, ma, putj, puti)
!call debug_hij(hij, gen, mask, ma, ma, putj, puti)
tmp_row(:,puti) += hij * coefs
putj = p1
hij = integral8(pfix, p2, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2)
call debug_hij(hij, gen, mask, ma, ma, putj, puti)
!call debug_hij(hij, gen, mask, ma, ma, putj, puti)
tmp_row2(:,puti) += hij * coefs
end do
mat(:,:p2-1,p2) += tmp_row(:,:p2-1)
@ -531,13 +531,13 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
if(banned(p1, p2)) cycle ! rentable?
if(p1 == h1 .or. p2 == h2) then
call apply_particles(mask, 1,p1,2,p2, det, ok, N_int)
call assert(ok, "zsdq")
!call assert(ok, "zsdq")
call i_h_j(gen, det, N_int, hij)
mat(:, p1, p2) += coefs * hij
else
hij = integral8(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2)
phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2)
call debug_hij(hij, gen, mask, 1, 2, p1, p2)
!call debug_hij(hij, gen, mask, 1, 2, p1, p2)
mat(:, p1, p2) += coefs * hij
end if
end do
@ -558,7 +558,7 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
else
hij = (integral8(p1, p2, puti, putj) - integral8(p2, p1, puti, putj))* get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2)
mat(:, puti, putj) += coefs * hij
call debug_hij(hij, gen, mask, sp, sp, puti, putj)
!call debug_hij(hij, gen, mask, sp, sp, puti, putj)
end if
end do
end do
@ -646,8 +646,8 @@ subroutine spot_isinwf(mask, det, i_gen, N, banned, fullMatch)
call bitstring_to_list(myMask(1,1), list(1), na, N_int)
call bitstring_to_list(myMask(1,2), list(na+1), nb, N_int)
call assert(na + nb == 2, "oyo")
call assert(na == 1 .or. list(1) < list(2), "sqdsmmmm")
!call assert(na + nb == 2, "oyo")
!call assert(na == 1 .or. list(1) < list(2), "sqdsmmmm")
banned(list(1), list(2)) = .true.
end do genl
end subroutine

22
plugins/Full_CI_ZMQ/selection_single.irp.f
View File

@ -43,7 +43,7 @@ subroutine select_singles(i_gen,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,buf
do i=1, N_holes(sp)
h1 = hole_list(i,sp)
call apply_hole(psi_det_generators(1,1,i_gen), sp, h1, mask, ok, N_int)
call assert(ok, irp_here)
!call assert(ok, irp_here)
bannedOrb = .false.
bannedOrb(h1) = .true.
call spot_hasBeen(mask, sp, psi_det_sorted, i_gen, N_det, bannedOrb, fullMatch)
@ -174,7 +174,7 @@ subroutine get_m2(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
p2 = p(turn3_2(2,i), sp)
hij = integral8(p1, p2, h1, h2) - integral8(p2, p1, h1, h2)
hij *= get_phase_bi(phasemask, sp, sp, h1, p1, h2, p2)
call debug_hij_mo(hij, gen, mask, sp, puti)
!call debug_hij_mo(hij, gen, mask, sp, puti)
vect(:, puti) += hij * coefs
end do
else if(h(0,sp) == 1) then
@ -187,7 +187,7 @@ subroutine get_m2(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
pmob = p(turn2(j), sp)
hij = integral8(pfix, pmob, hfix, hmob)
hij *= get_phase_bi(phasemask, sp, sfix, hmob, pmob, hfix, pfix)
call debug_hij_mo(hij, gen, mask, sp, puti)
!call debug_hij_mo(hij, gen, mask, sp, puti)
vect(:, puti) += hij * coefs
end do
else
@ -199,7 +199,7 @@ subroutine get_m2(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
h2 = h(2,sfix)
hij = (integral8(p1,p2,h1,h2) - integral8(p2,p1,h1,h2))
hij *= get_phase_bi(phasemask, sfix, sfix, h1, p1, h2, p2)
call debug_hij_mo(hij, gen, mask, sp, puti)
!call debug_hij_mo(hij, gen, mask, sp, puti)
vect(:, puti) += hij * coefs
end if
end subroutine
@ -239,7 +239,7 @@ subroutine get_m1(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
if(lbanned(i)) cycle
hij = (integral8(p1, p2, i, hole) - integral8(p2, p1, i, hole))
hij *= get_phase_bi(phasemask, sp, sp, i, p1, hole, p2)
call debug_hij_mo(hij, gen, mask, sp, i)
!call debug_hij_mo(hij, gen, mask, sp, i)
vect(:,i) += hij * coefs
end do
do i=hole+1,mo_tot_num
@ -251,7 +251,7 @@ subroutine get_m1(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
end do
call apply_particle(mask, sp, p2, det, ok, N_int)
call assert(ok, "OKE223")
!call assert(ok, "OKE223")
call i_h_j(gen, det, N_int, hij)
vect(:, p2) += hij * coefs
else
@ -260,13 +260,13 @@ subroutine get_m1(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
if(lbanned(i)) cycle
hij = integral8(p1, p2, i, hole)
hij *= get_phase_bi(phasemask, sp, sh, i, p1, hole, p2)
call debug_hij_mo(hij, gen, mask, sp, i)
!call debug_hij_mo(hij, gen, mask, sp, i)
vect(:,i) += hij * coefs
end do
end if
call apply_particle(mask, sp, p1, det, ok, N_int)
call assert(ok, "OKQQE2")
!call assert(ok, "OKQQE2")
call i_h_j(gen, det, N_int, hij)
vect(:, p1) += hij * coefs
@ -293,7 +293,7 @@ subroutine get_m0(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
do i=1,mo_tot_num
if(lbanned(i)) cycle
call apply_particle(mask, sp, i, det, ok, N_int)
call assert(ok, "qsdo")
!call assert(ok, "qsdo")
call i_h_j(gen, det, N_int, hij)
vect(:, i) += hij * coefs
end do
@ -365,8 +365,8 @@ subroutine debug_hij_mo(hij, gen, mask, s1, p1)
logical, external :: detEq
call apply_particle(mask, s1, p1, det, ok, N_int)
call assert(ok, "nokey_mo")
call assert(.not. detEq(det, gen, N_int), "Hii ...")
!call assert(ok, "nokey_mo")
!call assert(.not. detEq(det, gen, N_int), "Hii ...")
call i_H_j_phase_out(gen,det,N_int,hij_ref,phase_ref,exc,degree)
if(hij /= hij_ref) then
print *, hij, hij_ref