LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-25 05:43:47 +01:00
Code Issues Releases Wiki Activity

Accelerated selection

Browse Source
This commit is contained in:
Anthony Scemama 2018-10-02 18:15:45 +02:00
parent 271b004cfb
commit b6bcff1ba2
5 changed files with 198 additions and 138 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

306
plugins/Full_CI_ZMQ/selection.irp.f
View File

@ -1,39 +1,28 @@
use bitmasks use bitmasks
subroutine assert(cond, msg)
character(*), intent(in) :: msg
logical, intent(in) :: cond
if(.not. cond) then
print *, "assert failed: "//msg
stop
end if
end subroutine
subroutine get_mask_phase(det1, pm, Nint)
subroutine get_mask_phase(det, phasemask)
use bitmasks use bitmasks
implicit none implicit none
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: det(N_int, 2) integer(bit_kind), intent(in) :: det1(Nint,2)
integer, intent(out) :: phasemask(2,N_int*bit_kind_size) integer(bit_kind), intent(out) :: pm(Nint,2)
integer :: s, ni, i integer(bit_kind) :: tmp
logical :: change integer :: ispin, i
do ispin=1,2
phasemask = 0_1 tmp = 0_8
do s=1,2 do i=1,Nint
change = .false. pm(i,ispin) = ieor(det1(i,ispin), ishft(det1(i,ispin), 1))
do ni=1,N_int pm(i,ispin) = ieor(pm(i,ispin), ishft(pm(i,ispin), 2))
do i=0,bit_kind_size-1 pm(i,ispin) = ieor(pm(i,ispin), ishft(pm(i,ispin), 4))
if(BTEST(det(ni, s), i)) then pm(i,ispin) = ieor(pm(i,ispin), ishft(pm(i,ispin), 8))
change = .not. change pm(i,ispin) = ieor(pm(i,ispin), ishft(pm(i,ispin), 16))
endif pm(i,ispin) = ieor(pm(i,ispin), ishft(pm(i,ispin), 32))
if(change) then pm(i,ispin) = ieor(pm(i,ispin), tmp)
phasemask(s, ishft(ni-1,bit_kind_shift) + i + 1) = 1_1 if(iand(popcnt(det1(i,ispin)), 1) == 1) tmp = not(tmp)
endif
end do
end do
end do end do
end do
end subroutine end subroutine
@ -68,19 +57,42 @@ subroutine select_connected(i_generator,E0,pt2,b,subset,csubset)
end subroutine end subroutine
double precision function get_phase_bi(phasemask, s1, s2, h1, p1, h2, p2) double precision function get_phase_bi(phasemask, s1, s2, h1, p1, h2, p2, Nint)
use bitmasks use bitmasks
implicit none implicit none
integer, intent(in) :: phasemask(2,*) integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: phasemask(Nint,2)
integer, intent(in) :: s1, s2, h1, h2, p1, p2 integer, intent(in) :: s1, s2, h1, h2, p1, p2
logical :: change logical :: change
integer :: np1
integer :: np integer :: np
double precision, save :: res(0:1) = (/1d0, -1d0/) double precision, save :: res(0:1) = (/1d0, -1d0/)
np1 = phasemask(s1,h1) + phasemask(s1,p1) + phasemask(s2,h2) + phasemask(s2,p2) integer :: h1_int, h2_int
np = np1 integer :: p1_int, p2_int
integer :: h1_bit, h2_bit
integer :: p1_bit, p2_bit
h1_int = ishft(h1-1,-bit_kind_shift)+1
h1_bit = h1 - ishft(h1_int-1,bit_kind_shift)-1
h2_int = ishft(h2-1,-bit_kind_shift)+1
h2_bit = h2 - ishft(h2_int-1,bit_kind_shift)-1
p1_int = ishft(p1-1,-bit_kind_shift)+1
p1_bit = p1 - ishft(p1_int-1,bit_kind_shift)-1
p2_int = ishft(p2-1,-bit_kind_shift)+1
p2_bit = p2 - ishft(p2_int-1,bit_kind_shift)-1
! Put the phasemask bits at position 0, and add them all
h1_bit = ishft(phasemask(h1_int,s1),-h1_bit)
p1_bit = ishft(phasemask(p1_int,s1),-p1_bit)
h2_bit = ishft(phasemask(h2_int,s2),-h2_bit)
p2_bit = ishft(phasemask(p2_int,s2),-p2_bit)
np = h1_bit + p1_bit + h2_bit + p2_bit
if(p1 < h1) np = np + 1 if(p1 < h1) np = np + 1
if(p2 < h2) np = np + 1 if(p2 < h2) np = np + 1
@ -95,12 +107,12 @@ subroutine get_m2(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
implicit none implicit none
integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2) integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2)
integer, intent(in) :: phasemask(2,N_int*bit_kind_size) integer(bit_kind), intent(in) :: phasemask(N_int,2)
logical, intent(in) :: bannedOrb(mo_tot_num) logical, intent(in) :: bannedOrb(mo_tot_num)
double precision, intent(in) :: coefs(N_states) double precision, intent(in) :: coefs(N_states)
double precision, intent(inout) :: vect(N_states, mo_tot_num) double precision, intent(inout) :: vect(N_states, mo_tot_num)
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, k, h1, h2, p1, p2, sfix, hfix, pfix, hmob, pmob, puti
double precision :: hij double precision :: hij
double precision, external :: get_phase_bi, mo_bielec_integral double precision, external :: get_phase_bi, mo_bielec_integral
@ -116,8 +128,10 @@ subroutine get_m2(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
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 = mo_bielec_integral(p1, p2, h1, h2) - mo_bielec_integral(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 = hij * get_phase_bi(phasemask, sp, sp, h1, p1, h2, p2, N_int)
vect(:, puti) += hij * coefs do k=1,N_states
vect(k,puti) = vect(k,puti) + hij * coefs(k)
enddo
end do end do
else if(h(0,sp) == 1) then else if(h(0,sp) == 1) then
sfix = turn2(sp) sfix = turn2(sp)
@ -129,8 +143,10 @@ subroutine get_m2(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
if(bannedOrb(puti)) cycle if(bannedOrb(puti)) cycle
pmob = p(turn2(j), sp) pmob = p(turn2(j), sp)
hij = mo_bielec_integral(pmob, pfix, hmob, hfix) hij = mo_bielec_integral(pmob, pfix, hmob, hfix)
hij *= get_phase_bi(phasemask, sp, sfix, hmob, pmob, hfix, pfix) hij = hij * get_phase_bi(phasemask, sp, sfix, hmob, pmob, hfix, pfix, N_int)
vect(:, puti) += hij * coefs do k=1,N_states
vect(k,puti) = vect(k,puti) + hij * coefs(k)
enddo
end do end do
else else
puti = p(1,sp) puti = p(1,sp)
@ -141,8 +157,10 @@ subroutine get_m2(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
h1 = h(1,sfix) h1 = h(1,sfix)
h2 = h(2,sfix) h2 = h(2,sfix)
hij = (mo_bielec_integral(p1,p2,h1,h2) - mo_bielec_integral(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 = hij * get_phase_bi(phasemask, sfix, sfix, h1, p1, h2, p2, N_int)
vect(:, puti) += hij * coefs do k=1,N_states
vect(k,puti) = vect(k,puti) + hij * coefs(k)
enddo
end if end if
end if end if
end end
@ -154,12 +172,12 @@ subroutine get_m1(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
implicit none implicit none
integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2) integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2)
integer, intent(in) :: phasemask(2,N_int*bit_kind_size) integer(bit_kind), intent(in) :: phasemask(N_int,2)
logical, intent(in) :: bannedOrb(mo_tot_num) logical, intent(in) :: bannedOrb(mo_tot_num)
double precision, intent(in) :: coefs(N_states) double precision, intent(in) :: coefs(N_states)
double precision, intent(inout) :: vect(N_states, mo_tot_num) double precision, intent(inout) :: vect(N_states, mo_tot_num)
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, hole, p1, p2, sh integer :: i, hole, p1, p2, sh, k
logical :: ok logical :: ok
logical, allocatable :: lbanned(:) logical, allocatable :: lbanned(:)
@ -191,22 +209,28 @@ subroutine get_m1(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
if(lbanned(i)) cycle if(lbanned(i)) cycle
hij = hij_cache(i,1)-hij_cache(i,2) hij = hij_cache(i,1)-hij_cache(i,2)
if (hij /= 0.d0) then if (hij /= 0.d0) then
hij *= get_phase_bi(phasemask, sp, sp, i, p1, hole, p2) hij = hij * get_phase_bi(phasemask, sp, sp, i, p1, hole, p2, N_int)
vect(1:N_states,i) += hij * coefs(1:N_states) do k=1,N_states
vect(k,i) = vect(k,i) + hij * coefs(k)
enddo
endif endif
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 = hij_cache(i,2)-hij_cache(i,1) hij = hij_cache(i,2)-hij_cache(i,1)
if (hij /= 0.d0) then if (hij /= 0.d0) then
hij *= get_phase_bi(phasemask, sp, sp, hole, p1, i, p2) hij = hij * get_phase_bi(phasemask, sp, sp, hole, p1, i, p2, N_int)
vect(1:N_states,i) += hij * coefs(1:N_states) do k=1,N_states
vect(k,i) = vect(k,i) + hij * coefs(k)
enddo
endif endif
end do end do
call apply_particle(mask, sp, p2, det, ok, N_int) call apply_particle(mask, sp, p2, det, ok, N_int)
call i_h_j(gen, det, N_int, hij) call i_h_j(gen, det, N_int, hij)
vect(1:N_states, p2) += hij * coefs(1:N_states) do k=1,N_states
vect(k,p2) = vect(k,p2) + hij * coefs(k)
enddo
else else
p2 = p(1, sh) p2 = p(1, sh)
call get_mo_bielec_integrals(hole,p1,p2,mo_tot_num,hij_cache(1,1),mo_integrals_map) call get_mo_bielec_integrals(hole,p1,p2,mo_tot_num,hij_cache(1,1),mo_integrals_map)
@ -214,8 +238,10 @@ subroutine get_m1(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
if(lbanned(i)) cycle if(lbanned(i)) cycle
hij = hij_cache(i,1) hij = hij_cache(i,1)
if (hij /= 0.d0) then if (hij /= 0.d0) then
hij *= get_phase_bi(phasemask, sp, sh, i, p1, hole, p2) hij = hij * get_phase_bi(phasemask, sp, sh, i, p1, hole, p2, N_int)
vect(1:N_states,i) += hij * coefs(1:N_states) do k=1,N_states
vect(k,i) = vect(k,i) + hij * coefs(k)
enddo
endif endif
end do end do
end if end if
@ -223,7 +249,9 @@ subroutine get_m1(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
call apply_particle(mask, sp, p1, det, ok, N_int) call apply_particle(mask, sp, p1, det, ok, N_int)
call i_h_j(gen, det, N_int, hij) call i_h_j(gen, det, N_int, hij)
vect(1:N_states, p1) += hij * coefs(1:N_states) do k=1,N_states
vect(k,p1) = vect(k,p1) + hij * coefs(k)
enddo
end end
@ -232,12 +260,12 @@ subroutine get_m0(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
implicit none implicit none
integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2) integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2)
integer, intent(in) :: phasemask(2,N_int*bit_kind_size) integer(bit_kind), intent(in) :: phasemask(N_int,2)
logical, intent(in) :: bannedOrb(mo_tot_num) logical, intent(in) :: bannedOrb(mo_tot_num)
double precision, intent(in) :: coefs(N_states) double precision, intent(in) :: coefs(N_states)
double precision, intent(inout) :: vect(N_states, mo_tot_num) double precision, intent(inout) :: vect(N_states, mo_tot_num)
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 integer :: i,k
logical :: ok logical :: ok
logical, allocatable :: lbanned(:) logical, allocatable :: lbanned(:)
@ -251,7 +279,9 @@ subroutine get_m0(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
if(lbanned(i)) cycle if(lbanned(i)) cycle
call apply_particle(mask, sp, i, det, ok, N_int) call apply_particle(mask, sp, i, det, ok, N_int)
call i_h_j(gen, det, N_int, hij) call i_h_j(gen, det, N_int, hij)
vect(1:N_states, i) += hij * coefs(1:N_states) do k=1,N_states
vect(k,i) = vect(k,i) + hij * coefs(k)
enddo
end do end do
deallocate(lbanned) deallocate(lbanned)
end end
@ -395,14 +425,14 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
if(nt <= 4) then if(nt <= 4) then
if(i <= N_det_selectors) then if(i <= N_det_selectors) then
preinteresting(0) += 1 preinteresting(0) = preinteresting(0) + 1
preinteresting(preinteresting(0)) = i preinteresting(preinteresting(0)) = i
do j=1,N_int do j=1,N_int
preinteresting_det(j,1,preinteresting(0)) = psi_det_sorted(j,1,i) preinteresting_det(j,1,preinteresting(0)) = psi_det_sorted(j,1,i)
preinteresting_det(j,2,preinteresting(0)) = psi_det_sorted(j,2,i) preinteresting_det(j,2,preinteresting(0)) = psi_det_sorted(j,2,i)
enddo enddo
else if(nt <= 2) then else if(nt <= 2) then
prefullinteresting(0) += 1 prefullinteresting(0) = prefullinteresting(0) + 1
prefullinteresting(prefullinteresting(0)) = i prefullinteresting(prefullinteresting(0)) = i
end if end if
end if end if
@ -427,7 +457,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
ib = 1 ib = 1
if(s1 == s2) ib = i1+1 if(s1 == s2) ib = i1+1
do i2=N_holes(s2),ib,-1 do i2=N_holes(s2),ib,-1
maskInd += 1 maskInd = maskInd + 1
if(mod(maskInd, csubset) == (subset-1)) then if(mod(maskInd, csubset) == (subset-1)) then
found = .True. found = .True.
end if end if
@ -504,7 +534,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
if(nt <= 4) then if(nt <= 4) then
i = preinteresting(ii) i = preinteresting(ii)
interesting(0) += 1 interesting(0) = interesting(0) + 1
interesting(interesting(0)) = i interesting(interesting(0)) = i
minilist(1,1,interesting(0)) = preinteresting_det(1,1,ii) minilist(1,1,interesting(0)) = preinteresting_det(1,1,ii)
minilist(1,2,interesting(0)) = preinteresting_det(1,2,ii) minilist(1,2,interesting(0)) = preinteresting_det(1,2,ii)
@ -513,7 +543,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
minilist(j,2,interesting(0)) = preinteresting_det(j,2,ii) minilist(j,2,interesting(0)) = preinteresting_det(j,2,ii)
enddo enddo
if(nt <= 2) then if(nt <= 2) then
fullinteresting(0) += 1 fullinteresting(0) = fullinteresting(0) + 1
fullinteresting(fullinteresting(0)) = i fullinteresting(fullinteresting(0)) = i
fullminilist(1,1,fullinteresting(0)) = preinteresting_det(1,1,ii) fullminilist(1,1,fullinteresting(0)) = preinteresting_det(1,1,ii)
fullminilist(1,2,fullinteresting(0)) = preinteresting_det(1,2,ii) fullminilist(1,2,fullinteresting(0)) = preinteresting_det(1,2,ii)
@ -541,7 +571,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
end do end do
if(nt <= 2) then if(nt <= 2) then
fullinteresting(0) += 1 fullinteresting(0) = fullinteresting(0) + 1
fullinteresting(fullinteresting(0)) = i fullinteresting(fullinteresting(0)) = i
fullminilist(1,1,fullinteresting(0)) = psi_det_sorted(1,1,i) fullminilist(1,1,fullinteresting(0)) = psi_det_sorted(1,1,i)
fullminilist(1,2,fullinteresting(0)) = psi_det_sorted(1,2,i) fullminilist(1,2,fullinteresting(0)) = psi_det_sorted(1,2,i)
@ -584,7 +614,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
end if end if
end if end if
maskInd += 1 maskInd = maskInd + 1
if(mod(maskInd, csubset) == (subset-1)) then if(mod(maskInd, csubset) == (subset-1)) then
call spot_isinwf(mask, fullminilist, i_generator, fullinteresting(0), banned, fullMatch, fullinteresting) call spot_isinwf(mask, fullminilist, i_generator, fullinteresting(0), banned, fullMatch, fullinteresting)
@ -681,7 +711,7 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
integer :: i, ii, j, k, l, h(0:2,2), p(0:4,2), nt integer :: i, ii, j, k, l, h(0:2,2), p(0:4,2), nt
integer(bit_kind) :: perMask(N_int, 2), mobMask(N_int, 2), negMask(N_int, 2) integer(bit_kind) :: perMask(N_int, 2), mobMask(N_int, 2), negMask(N_int, 2)
integer :: phasemask(2,N_int*bit_kind_size) integer(bit_kind) :: phasemask(N_int,2)
! logical :: bandon ! logical :: bandon
! !
! bandon = .false. ! bandon = .false.
@ -744,7 +774,7 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
call bitstring_to_list_in_selection(perMask(1,1), h(1,1), h(0,1), N_int) call bitstring_to_list_in_selection(perMask(1,1), h(1,1), h(0,1), N_int)
call bitstring_to_list_in_selection(perMask(1,2), h(1,2), h(0,2), N_int) call bitstring_to_list_in_selection(perMask(1,2), h(1,2), h(0,2), N_int)
call get_mask_phase(psi_det_sorted(1,1,interesting(i)), phasemask) call get_mask_phase(psi_det_sorted(1,1,interesting(i)), phasemask,N_int)
if(nt == 4) then if(nt == 4) then
call get_d2(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i))) call get_d2(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
else if(nt == 3) then else if(nt == 3) then
@ -766,7 +796,7 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
implicit none implicit none
integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2) integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2)
integer, intent(in) :: phasemask(2,N_int*bit_kind_size) integer(bit_kind), intent(in) :: phasemask(N_int,2)
logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2) logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2)
double precision, intent(in) :: coefs(N_states) double precision, intent(in) :: coefs(N_states)
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)
@ -774,7 +804,7 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
double precision, external :: get_phase_bi, mo_bielec_integral double precision, external :: get_phase_bi, mo_bielec_integral
integer :: i, j, tip, ma, mi, puti, putj integer :: i, j, k, tip, ma, mi, puti, putj
integer :: h1, h2, p1, p2, i1, i2 integer :: h1, h2, p1, p2, i1, i2
double precision :: hij, phase double precision :: hij, phase
@ -808,11 +838,15 @@ 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 = (mo_bielec_integral(p1, p2, h1, h2) - mo_bielec_integral(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, N_int)
if(ma == 1) then if(ma == 1) then
mat(:, putj, puti) += coefs(:) * hij do k=1,N_states
mat(k, putj, puti) = mat(k, putj, puti) +coefs(k) * hij
enddo
else else
mat(:, puti, putj) += coefs(:) * hij do k=1,N_states
mat(k, puti, putj) = mat(k, puti, putj) +coefs(k) * hij
enddo
end if end if
end do end do
else else
@ -828,8 +862,10 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
if(banned(puti,putj,bant) .or. bannedOrb(puti,1)) cycle if(banned(puti,putj,bant) .or. bannedOrb(puti,1)) cycle
p1 = p(turn2(i), 1) p1 = p(turn2(i), 1)
hij = mo_bielec_integral(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, N_int)
mat(:, puti, putj) += coefs(:) * hij do k=1,N_states
mat(k, puti, putj) = mat(k, puti, putj) +coefs(k) * hij
enddo
end do end do
end do end do
end if end if
@ -850,8 +886,10 @@ 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 = (mo_bielec_integral(p1, p2, h1, h2) - mo_bielec_integral(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, N_int)
mat(:, puti, putj) += coefs(:) * hij do k=1,N_states
mat(k, puti, putj) = mat(k, puti, putj) +coefs(k) * hij
enddo
end do end do
end do end do
else if(tip == 3) then else if(tip == 3) then
@ -866,8 +904,10 @@ 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 = mo_bielec_integral(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, N_int)
mat(:, min(puti, putj), max(puti, putj)) += coefs(:) * hij do k=1,N_states
mat(k, min(puti, putj), max(puti, putj)) = mat(k, min(puti, putj), max(puti, putj)) + coefs(k) * hij
enddo
end do end do
else ! tip == 4 else ! tip == 4
puti = p(1, sp) puti = p(1, sp)
@ -877,8 +917,10 @@ 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 = (mo_bielec_integral(p1, p2, h1, h2) - mo_bielec_integral(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, N_int)
mat(:, puti, putj) += coefs(:) * hij do k=1,N_states
mat(k, puti, putj) = mat(k, puti, putj) +coefs(k) * hij
enddo
end if end if
end if end if
end if end if
@ -890,7 +932,7 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
implicit none implicit none
integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2) integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2)
integer,intent(in) :: phasemask(2,N_int*bit_kind_size) integer(bit_kind), intent(in) :: phasemask(N_int,2)
logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2) logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2)
integer(bit_kind) :: det(N_int, 2) integer(bit_kind) :: det(N_int, 2)
double precision, intent(in) :: coefs(N_states) double precision, intent(in) :: coefs(N_states)
@ -902,14 +944,14 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
logical, allocatable :: lbanned(:,:) logical, allocatable :: lbanned(:,:)
integer :: puti, putj, ma, mi, s1, s2, i, i1, i2, j integer :: puti, putj, ma, mi, s1, s2, i, i1, i2, j
integer :: hfix, pfix, h1, h2, p1, p2, ib integer :: hfix, pfix, h1, h2, p1, p2, ib, k
integer, parameter :: turn2(2) = (/2,1/) integer, parameter :: turn2(2) = (/2,1/)
integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/)) integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/))
integer :: bant integer :: bant
double precision, allocatable :: hij_cache(:,:) double precision, allocatable :: hij_cache(:,:)
PROVIDE mo_integrals_map PROVIDE mo_integrals_map N_int
allocate (lbanned(mo_tot_num, 2)) allocate (lbanned(mo_tot_num, 2))
allocate (hij_cache(mo_tot_num,2)) allocate (hij_cache(mo_tot_num,2))
@ -944,8 +986,10 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
if(banned(putj, puti,bant)) cycle if(banned(putj, puti,bant)) cycle
hij = hij_cache(putj,1) - hij_cache(putj,2) hij = hij_cache(putj,1) - hij_cache(putj,2)
if (hij /= 0.d0) then if (hij /= 0.d0) then
hij = hij * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2) hij = hij * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int)
tmp_row(1:N_states,putj) += hij * coefs(1:N_states) do k=1,N_states
tmp_row(k,putj) = tmp_row(k,putj) + hij * coefs(k)
enddo
endif endif
end do end do
do putj=hfix+1, mo_tot_num do putj=hfix+1, mo_tot_num
@ -953,15 +997,15 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
if(banned(putj, puti,bant)) cycle if(banned(putj, puti,bant)) cycle
hij = hij_cache(putj,2) - hij_cache(putj,1) hij = hij_cache(putj,2) - hij_cache(putj,1)
if (hij /= 0.d0) then if (hij /= 0.d0) then
hij = hij * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2) hij = hij * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int)
tmp_row(1:N_states,putj) += hij * coefs(1:N_states) tmp_row(1:N_states,putj) = tmp_row(1:N_states,putj) + hij * coefs(1:N_states)
endif endif
end do end do
if(ma == 1) then if(ma == 1) then
mat(1:N_states,1:mo_tot_num,puti) += tmp_row(1:N_states,1:mo_tot_num) mat(1:N_states,1:mo_tot_num,puti) = mat(1:N_states,1:mo_tot_num,puti) + tmp_row(1:N_states,1:mo_tot_num)
else else
mat(1:N_states,puti,1:mo_tot_num) += tmp_row(1:N_states,1:mo_tot_num) mat(1:N_states,puti,1:mo_tot_num) = mat(1:N_states,puti,1:mo_tot_num) + tmp_row(1:N_states,1:mo_tot_num)
end if end if
end if end if
@ -978,8 +1022,10 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
if(.not. banned(putj,puti,bant)) then if(.not. banned(putj,puti,bant)) then
hij = hij_cache(puti,2) hij = hij_cache(puti,2)
if (hij /= 0.d0) then if (hij /= 0.d0) then
hij = hij * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix) hij = hij * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix, N_int)
tmp_row(:,puti) += hij * coefs(:) do k=1,N_states
tmp_row(k,puti) = tmp_row(k,puti) + hij * coefs(k) ! HOTSPOT
enddo
endif endif
end if end if
@ -987,18 +1033,20 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
if(.not. banned(putj,puti,bant)) then if(.not. banned(putj,puti,bant)) then
hij = hij_cache(puti,1) hij = hij_cache(puti,1)
if (hij /= 0.d0) then if (hij /= 0.d0) then
hij = hij * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix) hij = hij * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix, N_int)
tmp_row2(:,puti) += hij * coefs(:) do k=1,N_states
tmp_row2(k,puti) = tmp_row2(k,puti) + hij * coefs(k)
enddo
endif endif
end if end if
end do end do
if(mi == 1) then if(mi == 1) then
mat(:,:,p1) += tmp_row(:,:) mat(:,:,p1) = mat(:,:,p1) + tmp_row(:,:)
mat(:,:,p2) += tmp_row2(:,:) mat(:,:,p2) = mat(:,:,p2) + tmp_row2(:,:)
else else
mat(:,p1,:) += tmp_row(:,:) mat(:,p1,:) = mat(:,p1,:) + tmp_row(:,:)
mat(:,p2,:) += tmp_row2(:,:) mat(:,p2,:) = mat(:,p2,:) + tmp_row2(:,:)
end if end if
else ! sp /= 3 else ! sp /= 3
@ -1017,8 +1065,8 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
if(banned(putj,puti,1)) cycle if(banned(putj,puti,1)) cycle
hij = hij_cache(putj,1) - hij_cache(putj,2) hij = hij_cache(putj,1) - hij_cache(putj,2)
if (hij /= 0.d0) then if (hij /= 0.d0) then
hij = hij * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2) hij = hij * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int)
tmp_row(:,putj) += hij * coefs(:) tmp_row(:,putj) = tmp_row(:,putj) + hij * coefs(:)
endif endif
end do end do
do putj=hfix+1,mo_tot_num do putj=hfix+1,mo_tot_num
@ -1026,13 +1074,13 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
if(banned(putj,puti,1)) cycle if(banned(putj,puti,1)) cycle
hij = hij_cache(putj,2) - hij_cache(putj,1) hij = hij_cache(putj,2) - hij_cache(putj,1)
if (hij /= 0.d0) then if (hij /= 0.d0) then
hij = hij * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2) hij = hij * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int)
tmp_row(:,putj) += hij * coefs(:) tmp_row(:,putj) = tmp_row(:,putj) + hij * coefs(:)
endif endif
end do end do
mat(:, :puti-1, puti) += tmp_row(:,:puti-1) mat(:, :puti-1, puti) = mat(:, :puti-1, puti) + tmp_row(:,:puti-1)
mat(:, puti, puti:) += tmp_row(:,puti:) mat(:, puti, puti:) = mat(:, puti,puti:) + tmp_row(:,puti:)
end do end do
else else
hfix = h(1,mi) hfix = h(1,mi)
@ -1049,8 +1097,10 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
if(.not. banned(puti,putj,1)) then if(.not. banned(puti,putj,1)) then
hij = hij_cache(puti,1) hij = hij_cache(puti,1)
if (hij /= 0.d0) then if (hij /= 0.d0) then
hij = hij * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1) hij = hij * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1, N_int)
tmp_row(:,puti) += hij * coefs(:) do k=1,N_states
tmp_row(k,puti) = tmp_row(k,puti) + hij * coefs(k)
enddo
endif endif
end if end if
@ -1058,15 +1108,17 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
if(.not. banned(puti,putj,1)) then if(.not. banned(puti,putj,1)) then
hij = hij_cache(puti,2) hij = hij_cache(puti,2)
if (hij /= 0.d0) then if (hij /= 0.d0) then
hij = hij * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2) hij = hij * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2, N_int)
tmp_row2(:,puti) += hij * coefs(:) do k=1,N_states
tmp_row2(k,puti) = tmp_row2(k,puti) + hij * coefs(k)
enddo
endif endif
end if end if
end do end do
mat(:,:p2-1,p2) += tmp_row(:,:p2-1) mat(:,:p2-1,p2) = mat(:,:p2-1,p2) + tmp_row(:,:p2-1)
mat(:,p2,p2:) += tmp_row(:,p2:) mat(:,p2,p2:) = mat(:,p2,p2:) + tmp_row(:,p2:)
mat(:,:p1-1,p1) += tmp_row2(:,:p1-1) mat(:,:p1-1,p1) = mat(:,:p1-1,p1) + tmp_row2(:,:p1-1)
mat(:,p1,p1:) += tmp_row2(:,p1:) mat(:,p1,p1:) = mat(:,p1,p1:) + tmp_row2(:,p1:)
end if end if
end if end if
deallocate(lbanned,hij_cache) deallocate(lbanned,hij_cache)
@ -1090,7 +1142,7 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
if(bannedOrb(p2, s2) .or. banned(p1, p2, 1)) cycle if(bannedOrb(p2, s2) .or. banned(p1, p2, 1)) cycle
call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int) call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
call i_h_j(gen, det, N_int, hij) call i_h_j(gen, det, N_int, hij)
mat(:, p1, p2) += coefs(:) * hij mat(:, p1, p2) = mat(:, p1, p2) + coefs(:) * hij
end do end do
end do end do
end end
@ -1103,14 +1155,14 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
implicit none implicit none
integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2) integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2)
integer, intent(in) :: phasemask(2,N_int*bit_kind_size) integer(bit_kind), intent(in) :: phasemask(N_int,2)
logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2) logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2)
integer(bit_kind) :: det(N_int, 2) integer(bit_kind) :: det(N_int, 2)
double precision, intent(in) :: coefs(N_states) double precision, intent(in) :: coefs(N_states)
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
integer :: i, j, s, h1, h2, p1, p2, puti, putj integer :: i, j, k, s, h1, h2, p1, p2, puti, putj
double precision :: hij, phase double precision :: hij, phase
double precision, external :: get_phase_bi, mo_bielec_integral double precision, external :: get_phase_bi, mo_bielec_integral
logical :: ok logical :: ok
@ -1124,22 +1176,26 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
if(sp == 3) then ! AB if(sp == 3) then ! AB
h1 = p(1,1) h1 = p(1,1)
h2 = p(1,2) h2 = p(1,2)
do p1=1, mo_tot_num
if(bannedOrb(p1, 1)) cycle do p2=1, mo_tot_num
call get_mo_bielec_integrals(p1,h2,h1,mo_tot_num,hij_cache(1,1),mo_integrals_map) if(bannedOrb(p2,2)) cycle
do p2=1, mo_tot_num call get_mo_bielec_integrals(p2,h1,h2,mo_tot_num,hij_cache(1,1),mo_integrals_map)
if(bannedOrb(p2,2)) cycle do p1=1, mo_tot_num
if(bannedOrb(p1, 1)) cycle
if(banned(p1, p2, bant)) cycle ! rentable? if(banned(p1, p2, bant)) cycle ! rentable?
if(p1 == h1 .or. p2 == h2) then if(p1 == h1 .or. p2 == h2) then
call apply_particles(mask, 1,p1,2,p2, det, ok, N_int) call apply_particles(mask, 1,p1,2,p2, det, ok, N_int)
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, N_int)
hij = hij_cache(p2,1) * phase hij = hij_cache(p1,1) * phase
end if end if
mat(:, p1, p2) += coefs(:) * hij do k=1,N_states
mat(k, p1, p2) = mat(k, p1, p2) + coefs(k) * hij ! HOTSPOT
enddo
end do end do
end do end do
else ! AA BB else ! AA BB
p1 = p(1,sp) p1 = p(1,sp)
p2 = p(2,sp) p2 = p(2,sp)
@ -1154,13 +1210,17 @@ 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)
if (hij /= 0.d0) then if (hij /= 0.d0) then
mat(:, puti, putj) += coefs(:) * hij do k=1,N_states
mat(k, puti, putj) = mat(k, puti, putj) + coefs(k) * hij
enddo
endif endif
else else
hij = hij_cache(putj,1) - hij_cache(putj,2) hij = hij_cache(putj,1) - hij_cache(putj,2)
if (hij /= 0.d0) then if (hij /= 0.d0) then
hij *= get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2) hij = hij * get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2, N_int)
mat(:, puti, putj) += coefs(:) * hij do k=1,N_states
mat(k, puti, putj) = mat(k, puti, putj) + coefs(k) * hij
enddo
endif endif
end if end if
end do end do

12
plugins/Full_CI_ZMQ/zmq_selection.irp.f
View File

@ -94,6 +94,15 @@ subroutine ZMQ_selection(N_in, pt2)
nproc_target = min(nproc_target,nproc) nproc_target = min(nproc_target,nproc)
endif endif
if (.not.do_pt2) then
double precision :: f(N_states), u_dot_u
do k=1,N_states
f(k) = 1.d0 / u_dot_u(psi_selectors_coef(1,k), N_det_selectors)
enddo
else
f(:) = 1.d0
endif
!$OMP PARALLEL DEFAULT(shared) SHARED(b, pt2) PRIVATE(i) NUM_THREADS(nproc_target+1) !$OMP PARALLEL DEFAULT(shared) SHARED(b, pt2) PRIVATE(i) NUM_THREADS(nproc_target+1)
i = omp_get_thread_num() i = omp_get_thread_num()
if (i==0) then if (i==0) then
@ -115,6 +124,9 @@ subroutine ZMQ_selection(N_in, pt2)
call save_wavefunction call save_wavefunction
endif endif
call delete_selection_buffer(b) call delete_selection_buffer(b)
do k=1,N_states
pt2(k) = pt2(k) * f(k)
enddo
end subroutine end subroutine

12
plugins/Perturbation/EZFIO.cfg
View File

@ -44,18 +44,6 @@ doc: The selection process stops at a fixed correlation ratio (useful for gettin
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: 1.00 default: 1.00
[threshold_generators_pt2]
type: Threshold
doc: Thresholds on generators (fraction of the norm) for final PT2 calculation
interface: ezfio,provider,ocaml
default: 0.999
[threshold_selectors_pt2]
type: Threshold
doc: Thresholds on selectors (fraction of the norm) for final PT2 calculation
interface: ezfio,provider,ocaml
default: 1.
[h0_type] [h0_type]
type: Perturbation type: Perturbation
doc: Type of zeroth-order Hamiltonian [ EN | Barycentric ] doc: Type of zeroth-order Hamiltonian [ EN | Barycentric ]

4
src/Determinants/EZFIO.cfg
View File

@ -49,13 +49,13 @@ default: 0
[threshold_generators] [threshold_generators]
type: Threshold type: Threshold
doc: Thresholds on generators (fraction of the norm) doc: Thresholds on generators (fraction of the square of the norm)
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: 0.99 default: 0.99
[threshold_selectors] [threshold_selectors]
type: Threshold type: Threshold
doc: Thresholds on selectors (fraction of the norm) doc: Thresholds on selectors (fraction of the square of the norm)
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: 0.999 default: 0.999

2
src/Determinants/determinants.irp.f
View File

@ -277,7 +277,7 @@ END_PROVIDER
&BEGIN_PROVIDER [ integer, psi_det_sorted_order, (psi_det_size) ] &BEGIN_PROVIDER [ integer, psi_det_sorted_order, (psi_det_size) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Wave function sorted by determinants contribution to the norm (state-averaged) ! Wave function sorted by determinants contribution to the norm (state-averaged)
! !
! psi_det_sorted_order(i) -> k : index in psi_det ! psi_det_sorted_order(i) -> k : index in psi_det
END_DOC END_DOC