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Fixed integral8

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This commit is contained in:
Anthony Scemama 2017-09-14 12:43:18 +02:00
parent 1e40552708
commit f42ffa7784
3 changed files with 34 additions and 58 deletions
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75
plugins/Full_CI_ZMQ/selection.irp.f
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@ -9,29 +9,6 @@ BEGIN_PROVIDER [ integer, fragment_count ]
END_PROVIDER END_PROVIDER
double precision function integral8(i,j,k,l)
implicit none
integer, intent(in) :: i,j,k,l
double precision, external :: get_mo_bielec_integral
integer :: ii
ii = l-mo_integrals_cache_min
ii = ior(ii, k-mo_integrals_cache_min)
ii = ior(ii, j-mo_integrals_cache_min)
ii = ior(ii, i-mo_integrals_cache_min)
if (iand(ii, -64) /= 0) then
integral8 = get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
else
ii = l-mo_integrals_cache_min
ii = ior( ishft(ii,6), k-mo_integrals_cache_min)
ii = ior( ishft(ii,6), j-mo_integrals_cache_min)
ii = ior( ishft(ii,6), i-mo_integrals_cache_min)
integral8 = mo_integrals_cache(ii)
endif
end function
subroutine assert(cond, msg) subroutine assert(cond, msg)
character(*), intent(in) :: msg character(*), intent(in) :: msg
logical, intent(in) :: cond logical, intent(in) :: cond
@ -135,7 +112,7 @@ subroutine get_m2(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
integer, intent(in) :: sp, h(0:2, 2), p(0:3, 2) integer, intent(in) :: sp, h(0:2, 2), p(0:3, 2)
integer :: i, j, h1, h2, p1, p2, sfix, hfix, pfix, hmob, pmob, puti integer :: i, j, h1, h2, p1, p2, sfix, hfix, pfix, hmob, pmob, puti
double precision :: hij double precision :: hij
double precision, external :: get_phase_bi, integral8 double precision, external :: get_phase_bi, mo_bielec_integral
integer, parameter :: turn3_2(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/)) integer, parameter :: turn3_2(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/))
integer, parameter :: turn2(2) = (/2,1/) integer, parameter :: turn2(2) = (/2,1/)
@ -148,7 +125,7 @@ subroutine get_m2(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
if(bannedOrb(puti)) cycle if(bannedOrb(puti)) cycle
p1 = p(turn3_2(1,i), sp) p1 = p(turn3_2(1,i), sp)
p2 = p(turn3_2(2,i), sp) p2 = p(turn3_2(2,i), sp)
hij = integral8(p1, p2, h1, h2) - integral8(p2, p1, h1, h2) hij = mo_bielec_integral(p1, p2, h1, h2) - mo_bielec_integral(p2, p1, h1, h2)
hij *= get_phase_bi(phasemask, sp, sp, h1, p1, h2, p2) hij *= get_phase_bi(phasemask, sp, sp, h1, p1, h2, p2)
vect(:, puti) += hij * coefs vect(:, puti) += hij * coefs
end do end do
@ -161,7 +138,7 @@ subroutine get_m2(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
puti = p(j, sp) puti = p(j, sp)
if(bannedOrb(puti)) cycle if(bannedOrb(puti)) cycle
pmob = p(turn2(j), sp) pmob = p(turn2(j), sp)
hij = integral8(pfix, pmob, hfix, hmob) hij = mo_bielec_integral(pfix, pmob, hfix, hmob)
hij *= get_phase_bi(phasemask, sp, sfix, hmob, pmob, hfix, pfix) hij *= get_phase_bi(phasemask, sp, sfix, hmob, pmob, hfix, pfix)
vect(:, puti) += hij * coefs vect(:, puti) += hij * coefs
end do end do
@ -173,7 +150,7 @@ subroutine get_m2(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
p2 = p(2,sfix) p2 = p(2,sfix)
h1 = h(1,sfix) h1 = h(1,sfix)
h2 = h(2,sfix) h2 = h(2,sfix)
hij = (integral8(p1,p2,h1,h2) - integral8(p2,p1,h1,h2)) hij = (mo_bielec_integral(p1,p2,h1,h2) - mo_bielec_integral(p2,p1,h1,h2))
hij *= get_phase_bi(phasemask, sfix, sfix, h1, p1, h2, p2) hij *= get_phase_bi(phasemask, sfix, sfix, h1, p1, h2, p2)
vect(:, puti) += hij * coefs vect(:, puti) += hij * coefs
end if end if
@ -198,7 +175,7 @@ subroutine get_m1(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
logical, allocatable :: lbanned(:) logical, allocatable :: lbanned(:)
integer(bit_kind) :: det(N_int, 2) integer(bit_kind) :: det(N_int, 2)
double precision :: hij double precision :: hij
double precision, external :: get_phase_bi, integral8 double precision, external :: get_phase_bi, mo_bielec_integral
allocate (lbanned(mo_tot_num)) allocate (lbanned(mo_tot_num))
lbanned = bannedOrb lbanned = bannedOrb
@ -217,13 +194,13 @@ subroutine get_m1(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
do i=1,hole-1 do i=1,hole-1
if(lbanned(i)) cycle if(lbanned(i)) cycle
hij = (integral8(p1, p2, i, hole) - integral8(p2, p1, i, hole)) hij = (mo_bielec_integral(p1, p2, i, hole) - mo_bielec_integral(p2, p1, i, hole))
hij *= get_phase_bi(phasemask, sp, sp, i, p1, hole, p2) hij *= get_phase_bi(phasemask, sp, sp, i, p1, hole, p2)
vect(1:N_states,i) += hij * coefs(1:N_states) vect(1:N_states,i) += hij * coefs(1:N_states)
end do end do
do i=hole+1,mo_tot_num do i=hole+1,mo_tot_num
if(lbanned(i)) cycle if(lbanned(i)) cycle
hij = (integral8(p1, p2, hole, i) - integral8(p2, p1, hole, i)) hij = (mo_bielec_integral(p1, p2, hole, i) - mo_bielec_integral(p2, p1, hole, i))
hij *= get_phase_bi(phasemask, sp, sp, hole, p1, i, p2) hij *= get_phase_bi(phasemask, sp, sp, hole, p1, i, p2)
vect(1:N_states,i) += hij * coefs(1:N_states) vect(1:N_states,i) += hij * coefs(1:N_states)
end do end do
@ -235,7 +212,7 @@ subroutine get_m1(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
p2 = p(1, sh) p2 = p(1, sh)
do i=1,mo_tot_num do i=1,mo_tot_num
if(lbanned(i)) cycle if(lbanned(i)) cycle
hij = integral8(p1, p2, i, hole) hij = mo_bielec_integral(p1, p2, i, hole)
hij *= get_phase_bi(phasemask, sp, sh, i, p1, hole, p2) hij *= get_phase_bi(phasemask, sp, sh, i, p1, hole, p2)
vect(1:N_states,i) += hij * coefs(1:N_states) vect(1:N_states,i) += hij * coefs(1:N_states)
end do end do
@ -722,7 +699,7 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num) double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num)
integer, intent(in) :: h(0:2,2), p(0:4,2), sp integer, intent(in) :: h(0:2,2), p(0:4,2), sp
double precision, external :: get_phase_bi, integral8 double precision, external :: get_phase_bi, mo_bielec_integral
integer :: i, j, tip, ma, mi, puti, putj integer :: i, j, tip, ma, mi, puti, putj
integer :: h1, h2, p1, p2, i1, i2 integer :: h1, h2, p1, p2, i1, i2
@ -757,7 +734,7 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
h1 = h(1, ma) h1 = h(1, ma)
h2 = h(2, 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) hij = (mo_bielec_integral(p1, p2, h1, h2) - mo_bielec_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2)
if(ma == 1) then if(ma == 1) then
mat(:, putj, puti) += coefs * hij mat(:, putj, puti) += coefs * hij
else else
@ -776,7 +753,7 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
if(banned(puti,putj,bant)) cycle if(banned(puti,putj,bant)) cycle
p1 = p(turn2(i), 1) p1 = p(turn2(i), 1)
hij = integral8(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2) hij = mo_bielec_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2)
mat(:, puti, putj) += coefs * hij mat(:, puti, putj) += coefs * hij
end do end do
end do end do
@ -796,7 +773,7 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
i2 = turn2d(2, i, j) i2 = turn2d(2, i, j)
p1 = p(i1, ma) p1 = p(i1, ma)
p2 = p(i2, 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) hij = (mo_bielec_integral(p1, p2, h1, h2) - mo_bielec_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2)
mat(:, puti, putj) += coefs * hij mat(:, puti, putj) += coefs * hij
end do end do
end do end do
@ -810,7 +787,7 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
if(banned(puti,putj,1)) cycle if(banned(puti,putj,1)) cycle
p2 = p(i, ma) p2 = p(i, ma)
hij = integral8(p1, p2, h1, h2) * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2) hij = mo_bielec_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2)
mat(:, min(puti, putj), max(puti, putj)) += coefs * hij mat(:, min(puti, putj), max(puti, putj)) += coefs * hij
end do end do
else ! tip == 4 else ! tip == 4
@ -821,7 +798,7 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
p2 = p(2, mi) p2 = p(2, mi)
h1 = h(1, mi) h1 = h(1, mi)
h2 = h(2, 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) hij = (mo_bielec_integral(p1, p2, h1, h2) - mo_bielec_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2)
mat(:, puti, putj) += coefs * hij mat(:, puti, putj) += coefs * hij
end if end if
end if end if
@ -841,7 +818,7 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num) double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num)
integer, intent(in) :: h(0:2,2), p(0:4,2), sp integer, intent(in) :: h(0:2,2), p(0:4,2), sp
double precision :: hij, tmp_row(N_states, mo_tot_num), tmp_row2(N_states, mo_tot_num) double precision :: hij, tmp_row(N_states, mo_tot_num), tmp_row2(N_states, mo_tot_num)
double precision, external :: get_phase_bi, integral8 double precision, external :: get_phase_bi, mo_bielec_integral
logical :: ok logical :: ok
logical, allocatable :: lbanned(:,:) logical, allocatable :: lbanned(:,:)
@ -881,12 +858,12 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
tmp_row = 0d0 tmp_row = 0d0
do putj=1, hfix-1 do putj=1, hfix-1
if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle
hij = (integral8(p1, p2, putj, hfix)-integral8(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2) hij = (mo_bielec_integral(p1, p2, putj, hfix)-mo_bielec_integral(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2)
tmp_row(1:N_states,putj) += hij * coefs(1:N_states) tmp_row(1:N_states,putj) += hij * coefs(1:N_states)
end do end do
do putj=hfix+1, mo_tot_num do putj=hfix+1, mo_tot_num
if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle
hij = (integral8(p1, p2, hfix, putj)-integral8(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2) hij = (mo_bielec_integral(p1, p2, hfix, putj)-mo_bielec_integral(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2)
tmp_row(1:N_states,putj) += hij * coefs(1:N_states) tmp_row(1:N_states,putj) += hij * coefs(1:N_states)
end do end do
@ -906,13 +883,13 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
!p1 fixed !p1 fixed
putj = p1 putj = p1
if(.not. banned(putj,puti,bant)) then if(.not. banned(putj,puti,bant)) then
hij = integral8(p2,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix) hij = mo_bielec_integral(p2,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix)
tmp_row(:,puti) += hij * coefs tmp_row(:,puti) += hij * coefs
end if end if
putj = p2 putj = p2
if(.not. banned(putj,puti,bant)) then if(.not. banned(putj,puti,bant)) then
hij = integral8(p1,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix) hij = mo_bielec_integral(p1,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix)
tmp_row2(:,puti) += hij * coefs tmp_row2(:,puti) += hij * coefs
end if end if
end do end do
@ -934,12 +911,12 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
tmp_row = 0d0 tmp_row = 0d0
do putj=1,hfix-1 do putj=1,hfix-1
if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle
hij = (integral8(p1, p2, putj, hfix)-integral8(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2) hij = (mo_bielec_integral(p1, p2, putj, hfix)-mo_bielec_integral(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2)
tmp_row(:,putj) += hij * coefs tmp_row(:,putj) += hij * coefs
end do end do
do putj=hfix+1,mo_tot_num do putj=hfix+1,mo_tot_num
if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle
hij = (integral8(p1, p2, hfix, putj)-integral8(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2) hij = (mo_bielec_integral(p1, p2, hfix, putj)-mo_bielec_integral(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2)
tmp_row(:,putj) += hij * coefs tmp_row(:,putj) += hij * coefs
end do end do
@ -957,13 +934,13 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
if(lbanned(puti,ma)) cycle if(lbanned(puti,ma)) cycle
putj = p2 putj = p2
if(.not. banned(puti,putj,1)) then if(.not. banned(puti,putj,1)) then
hij = integral8(pfix, p1, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1) hij = mo_bielec_integral(pfix, p1, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1)
tmp_row(:,puti) += hij * coefs tmp_row(:,puti) += hij * coefs
end if end if
putj = p1 putj = p1
if(.not. banned(puti,putj,1)) then if(.not. banned(puti,putj,1)) then
hij = integral8(pfix, p2, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2) hij = mo_bielec_integral(pfix, p2, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2)
tmp_row2(:,puti) += hij * coefs tmp_row2(:,puti) += hij * coefs
end if end if
end do end do
@ -1015,7 +992,7 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
integer :: i, j, s, h1, h2, p1, p2, puti, putj integer :: i, j, s, h1, h2, p1, p2, puti, putj
double precision :: hij, phase double precision :: hij, phase
double precision, external :: get_phase_bi, integral8 double precision, external :: get_phase_bi, mo_bielec_integral
logical :: ok logical :: ok
integer :: bant integer :: bant
@ -1035,7 +1012,7 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
call i_h_j(gen, det, N_int, hij) call i_h_j(gen, det, N_int, hij)
else else
phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2) phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2)
hij = integral8(p1, p2, h1, h2) * phase hij = mo_bielec_integral(p1, p2, h1, h2) * phase
end if end if
mat(:, p1, p2) += coefs(:) * hij mat(:, p1, p2) += coefs(:) * hij
end do end do
@ -1052,7 +1029,7 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
call apply_particles(mask, sp,puti,sp,putj, det, ok, N_int) call apply_particles(mask, sp,puti,sp,putj, det, ok, N_int)
call i_h_j(gen, det, N_int, hij) call i_h_j(gen, det, N_int, hij)
else else
hij = (integral8(p1, p2, puti, putj) - integral8(p2, p1, puti, putj))* get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2) hij = (mo_bielec_integral(p1, p2, puti, putj) - mo_bielec_integral(p2, p1, puti, putj))* get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2)
end if end if
mat(:, puti, putj) += coefs(:) * hij mat(:, puti, putj) += coefs(:) * hij
end do end do

2
src/Determinants/EZFIO.cfg
View File

@ -50,7 +50,7 @@ default: 0.99
type: Threshold type: Threshold
doc: Thresholds on selectors (fraction of the norm) doc: Thresholds on selectors (fraction of the norm)
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: 0.999 default: 0.995
[n_int] [n_int]
interface: ezfio interface: ezfio

15
src/Integrals_Bielec/map_integrals.irp.f
View File

@ -356,13 +356,13 @@ BEGIN_PROVIDER [ double precision, mo_integrals_cache, (0_8:128_8*128_8*128_8*12
FREE ao_integrals_cache FREE ao_integrals_cache
!$OMP PARALLEL DO PRIVATE (i,j,k,l,i4,j4,k4,l4,idx,ii,integral) !$OMP PARALLEL DO PRIVATE (i,j,k,l,i4,j4,k4,l4,idx,ii,integral)
do l=mo_integrals_cache_min_8,mo_integrals_cache_max_8 do l=mo_integrals_cache_min_8,mo_integrals_cache_max_8
l4 = int(l,4)
do k=mo_integrals_cache_min_8,mo_integrals_cache_max_8 do k=mo_integrals_cache_min_8,mo_integrals_cache_max_8
k4 = int(k,4)
do j=mo_integrals_cache_min_8,mo_integrals_cache_max_8 do j=mo_integrals_cache_min_8,mo_integrals_cache_max_8
j4 = int(j,4)
do i=mo_integrals_cache_min_8,mo_integrals_cache_max_8 do i=mo_integrals_cache_min_8,mo_integrals_cache_max_8
i4 = int(i,4) i4 = int(i,4)
j4 = int(j,4)
k4 = int(k,4)
l4 = int(l,4)
!DIR$ FORCEINLINE !DIR$ FORCEINLINE
call bielec_integrals_index(i4,j4,k4,l4,idx) call bielec_integrals_index(i4,j4,k4,l4,idx)
!DIR$ FORCEINLINE !DIR$ FORCEINLINE
@ -399,17 +399,16 @@ double precision function get_mo_bielec_integral(i,j,k,l,map)
ii = ior(ii, j-mo_integrals_cache_min) ii = ior(ii, j-mo_integrals_cache_min)
ii = ior(ii, i-mo_integrals_cache_min) ii = ior(ii, i-mo_integrals_cache_min)
if (iand(ii, -128) /= 0) then if (iand(ii, -128) /= 0) then
! if (.True.) then
!DIR$ FORCEINLINE !DIR$ FORCEINLINE
call bielec_integrals_index(i,j,k,l,idx) call bielec_integrals_index(i,j,k,l,idx)
!DIR$ FORCEINLINE !DIR$ FORCEINLINE
call map_get(map,idx,tmp) call map_get(map,idx,tmp)
get_mo_bielec_integral = dble(tmp) get_mo_bielec_integral = dble(tmp)
else else
ii_8 = l-mo_integrals_cache_min_8 ii_8 = int(l,8)-mo_integrals_cache_min_8
ii_8 = ior( ishft(ii_8,7), k-mo_integrals_cache_min_8) ii_8 = ior( ishft(ii_8,7), int(k,8)-mo_integrals_cache_min_8)
ii_8 = ior( ishft(ii_8,7), j-mo_integrals_cache_min_8) ii_8 = ior( ishft(ii_8,7), int(j,8)-mo_integrals_cache_min_8)
ii_8 = ior( ishft(ii_8,7), i-mo_integrals_cache_min_8) ii_8 = ior( ishft(ii_8,7), int(i,8)-mo_integrals_cache_min_8)
get_mo_bielec_integral = mo_integrals_cache(ii_8) get_mo_bielec_integral = mo_integrals_cache(ii_8)
endif endif
end end