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init alpha_factory - mrcc_sto working countdown

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This commit is contained in:
Yann Garniron 2018-02-14 15:21:08 +01:00
parent eacc63624c
commit 9e317da0cb
2 changed files with 326 additions and 440 deletions
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754
plugins/dress_zmq/alpha_factory.irp.f
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@ -1,16 +1,6 @@
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(det, phasemask)
use bitmasks
@ -74,6 +64,8 @@ subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index
integer,allocatable :: preinteresting(:), prefullinteresting(:), interesting(:), fullinteresting(:)
integer(bit_kind), allocatable :: minilist(:, :, :), fullminilist(:, :, :)
logical, allocatable :: banned(:,:,:), bannedOrb(:,:)
integer, allocatable :: counted(:,:), countedOrb(:,:)
integer :: countedGlob
double precision, allocatable :: mat(:,:,:)
@ -85,7 +77,7 @@ subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index
allocate(abuf(N_int, 2, mo_tot_num**2))
allocate(preinteresting_det(N_int,2,N_det))
PROVIDE fragment_count
@ -202,6 +194,7 @@ subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index
allocate(minilist(N_int, 2, N_det_selectors), fullminilist(N_int, 2, N_det))
allocate(banned(mo_tot_num, mo_tot_num,2), bannedOrb(mo_tot_num, 2))
allocate(counted(mo_tot_num, mo_tot_num), countedOrb(mo_tot_num, 2))
allocate (mat(N_states, mo_tot_num, mo_tot_num))
maskInd = -1
integer :: nb_count
@ -360,11 +353,11 @@ subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index
call spot_isinwf(mask, fullminilist, i_generator, fullinteresting(0), banned, fullMatch, fullinteresting)
if(fullMatch) cycle
!call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, mat, interesting)
call count_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, countedGlob, countedOrb, counted, interesting)
call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, countedGlob, countedOrb, counted, interesting)
!call create_alpha_buffer(i_generator, sp, h1, h2, bannedOrb, banned, abuf, n)
call create_alpha_buffer(i_generator, sp, h1, h2, bannedOrb, banned, abuf, n)
call dress_with_alpha_buffer(delta_ij_loc, minilist, interesting(0), abuf, n)
!call dress_with_alpha_buffer(delta_ij_loc, minilist, interesting(0), abuf, n)
end if
enddo
if(s1 /= s2) monoBdo = .false.
@ -374,220 +367,9 @@ subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index
end subroutine
subroutine create_alpha_buffer(i_generator, sp, h1, h2, bannedOrb, banned, abuf, n)
use bitmasks
implicit none
integer, intent(in) :: i_generator, sp, h1, h2
logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num)
integer(bit_kind),intent(inout) :: abuf(N_int, 2, *) ! mo_tot_num**2
integer, intent(out) :: n
logical :: ok
integer :: s1, s2, p1, p2, ib, j, istate
integer(bit_kind) :: mask(N_int, 2), det(N_int, 2)
n = 0
if(sp == 3) then
s1 = 1
s2 = 2
else
s1 = sp
s2 = sp
end if
call apply_holes(psi_det_generators(1,1,i_generator), s1, h1, s2, h2, mask, ok, N_int)
do p1=1,mo_tot_num
if(bannedOrb(p1, s1)) cycle
ib = 1
if(sp /= 3) ib = p1+1
do p2=ib,mo_tot_num
if(bannedOrb(p2, s2)) cycle
if(banned(p1,p2)) cycle
n += 1
call apply_particles(mask, s1, p1, s2, p2, abuf(1,1,n), ok, N_int)
if(.not. ok) stop "error in create_alpha_buffer"
end do
end do
end
double precision function get_phase_bi(phasemask, s1, s2, h1, p1, h2, p2)
use bitmasks
implicit none
integer, intent(in) :: phasemask(2,*)
integer, intent(in) :: s1, s2, h1, h2, p1, p2
logical :: change
integer :: np1
integer :: np
double precision, save :: res(0:1) = (/1d0, -1d0/)
np1 = phasemask(s1,h1) + phasemask(s1,p1) + phasemask(s2,h2) + phasemask(s2,p2)
np = np1
if(p1 < h1) np = np + 1
if(p2 < h2) np = np + 1
if(s1 == s2 .and. max(h1, p1) > min(h2, p2)) np = np + 1
get_phase_bi = res(iand(np,1))
end
subroutine get_m2(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
use bitmasks
implicit none
integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2)
integer, intent(in) :: phasemask(2,N_int*bit_kind_size)
logical, intent(in) :: bannedOrb(mo_tot_num)
double precision, intent(in) :: coefs(N_states)
double precision, intent(inout) :: vect(N_states, mo_tot_num)
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
double precision :: hij
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 :: turn2(2) = (/2,1/)
if(h(0,sp) == 2) then
h1 = h(1, sp)
h2 = h(2, sp)
do i=1,3
puti = p(i, sp)
if(bannedOrb(puti)) cycle
p1 = p(turn3_2(1,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 *= get_phase_bi(phasemask, sp, sp, h1, p1, h2, p2)
vect(:, puti) += hij * coefs
end do
else if(h(0,sp) == 1) then
sfix = turn2(sp)
hfix = h(1,sfix)
pfix = p(1,sfix)
hmob = h(1,sp)
do j=1,2
puti = p(j, sp)
if(bannedOrb(puti)) cycle
pmob = p(turn2(j), sp)
hij = mo_bielec_integral(pfix, pmob, hfix, hmob)
hij *= get_phase_bi(phasemask, sp, sfix, hmob, pmob, hfix, pfix)
vect(:, puti) += hij * coefs
end do
else
puti = p(1,sp)
if(.not. bannedOrb(puti)) then
sfix = turn2(sp)
p1 = p(1,sfix)
p2 = p(2,sfix)
h1 = h(1,sfix)
h2 = h(2,sfix)
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)
vect(:, puti) += hij * coefs
end if
end if
end
subroutine get_m1(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
use bitmasks
implicit none
integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2)
integer, intent(in) :: phasemask(2,N_int*bit_kind_size)
logical, intent(in) :: bannedOrb(mo_tot_num)
double precision, intent(in) :: coefs(N_states)
double precision, intent(inout) :: vect(N_states, mo_tot_num)
integer, intent(in) :: sp, h(0:2, 2), p(0:3, 2)
integer :: i, hole, p1, p2, sh
logical :: ok
logical, allocatable :: lbanned(:)
integer(bit_kind) :: det(N_int, 2)
double precision :: hij
double precision, external :: get_phase_bi, mo_bielec_integral
allocate (lbanned(mo_tot_num))
lbanned = bannedOrb
sh = 1
if(h(0,2) == 1) sh = 2
hole = h(1, sh)
lbanned(p(1,sp)) = .true.
if(p(0,sp) == 2) lbanned(p(2,sp)) = .true.
!print *, "SPm1", sp, sh
p1 = p(1, sp)
if(sp == sh) then
p2 = p(2, sp)
lbanned(p2) = .true.
do i=1,hole-1
if(lbanned(i)) cycle
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)
vect(1:N_states,i) += hij * coefs(1:N_states)
end do
do i=hole+1,mo_tot_num
if(lbanned(i)) cycle
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)
vect(1:N_states,i) += hij * coefs(1:N_states)
end do
call apply_particle(mask, sp, p2, det, ok, N_int)
call i_h_j(gen, det, N_int, hij)
vect(1:N_states, p2) += hij * coefs(1:N_states)
else
p2 = p(1, sh)
do i=1,mo_tot_num
if(lbanned(i)) cycle
hij = mo_bielec_integral(p1, p2, i, hole)
hij *= get_phase_bi(phasemask, sp, sh, i, p1, hole, p2)
vect(1:N_states,i) += hij * coefs(1:N_states)
end do
end if
call apply_particle(mask, sp, p1, det, ok, N_int)
call i_h_j(gen, det, N_int, hij)
vect(1:N_states, p1) += hij * coefs(1:N_states)
end
subroutine get_m0(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
use bitmasks
implicit none
integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2)
integer, intent(in) :: phasemask(2,N_int*bit_kind_size)
logical, intent(in) :: bannedOrb(mo_tot_num)
double precision, intent(in) :: coefs(N_states)
double precision, intent(inout) :: vect(N_states, mo_tot_num)
integer, intent(in) :: sp, h(0:2, 2), p(0:3, 2)
integer :: i
logical :: ok
logical, allocatable :: lbanned(:)
integer(bit_kind) :: det(N_int, 2)
double precision :: hij
allocate(lbanned(mo_tot_num))
lbanned = bannedOrb
lbanned(p(1,sp)) = .true.
do i=1,mo_tot_num
if(lbanned(i)) cycle
call apply_particle(mask, sp, i, det, ok, N_int)
call i_h_j(gen, det, N_int, hij)
vect(1:N_states, i) += hij * coefs(1:N_states)
end do
end
subroutine count_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, interesting)
subroutine count_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, countedGlob, countedOrb, counted, interesting)
use bitmasks
implicit none
@ -595,14 +377,16 @@ subroutine count_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, interes
integer, intent(in) :: interesting(0:N_sel)
integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N_sel)
logical, intent(inout) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num, 2)
integer, intent(inout) :: mat(mo_tot_num, mo_tot_num)
integer, intent(inout) :: countedGlob, countedOrb(mo_tot_num, 2), counted(mo_tot_num, mo_tot_num)
integer :: i, ii, j, k, l, h(0:2,2), p(0:4,2), nt
integer :: i, s, 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 :: phasemask(2,N_int*bit_kind_size)
PROVIDE psi_selectors_coef_transp
mat = 0
countedGlob = 0
countedOrb = 0
counted = 0
do i=1,N_int
negMask(i,1) = not(mask(i,1))
@ -631,19 +415,34 @@ subroutine count_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, interes
if(nt > 4) cycle
if (interesting(i) == i_gen) then
if(sp == 3) then
do j=1,mo_tot_num
do k=1,mo_tot_num
banned(j,k,2) = banned(k,j,1)
enddo
enddo
else
do k=1,mo_tot_num
do l=k+1,mo_tot_num
banned(l,k,1) = banned(k,l,1)
end do
end do
do s=1,2
do j=1,mo_tot_num
if(bannedOrb(j, s)) then
if(sp == 3 .and. s == 1) then
banned(j, :, 1) = .true.
else if(sp == 3 .and. s == 2) then
banned(:, j, 1) = .true.
else if(s == sp) then
banned(j,:,1) = .true.
banned(:,j,1) = .true.
end if
end if
end do
end do
if(sp == 3) then
do j=1,mo_tot_num
do k=1,mo_tot_num
banned(j,k,2) = banned(k,j,1)
enddo
enddo
else
do k=1,mo_tot_num
do l=k+1,mo_tot_num
banned(l,k,1) = banned(k,l,1)
end do
end do
end if
end if
call bitstring_to_list_in_selection(mobMask(1,1), p(1,1), p(0,1), N_int)
@ -660,133 +459,157 @@ subroutine count_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, interes
call bitstring_to_list_in_selection(perMask(1,2), h(1,2), h(0,2), N_int)
if (interesting(i) >= i_gen) then
call get_mask_phase(psi_det_sorted(1,1,interesting(i)), phasemask)
if(nt == 4) then
call count_d2(mat, p, sp)
call count_d2(counted, p, sp)
else if(nt == 3) then
call count_d1(mat, p, sp)
call count_d1(countedOrb, p)
else
mat(:,:) = mat(:,:) + 1
countedGlob += 1
end if
else
if(nt == 4) call past_d2(banned, p, sp)
if(nt == 3) call past_d1(bannedOrb, p)
if(nt < 3) stop "past_d0 ?"
end if
end do
do i=1,mo_tot_num
if(bannedOrb(i,1)) countedOrb(i,1) = 0
if(bannedOrb(i,2)) countedOrb(i,2) = 0
do j=1,mo_tot_num
if(banned(i,j,1)) counted(i,j) = 0
end do
end do
if(sp /= 3) then
countedOrb(:, mod(sp, 2)+1) = 0
end if
! USELESS?
!do j=1,2
! do i=1,mo_tot_num
! if(bannedOrb(i, j)) then
! countedOrb(i, j) = 0
! if(sp == 3 .and. j == 1) then
! counted(i, :) = 0
! else if(sp == 3 .and. j == 2) then
! counted(:, i) = 0
! else if(j == sp) then
! counted(i,:) = 0
! counted(:,i) = 0
! end if
! end if
! end do
!end do
end
!subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, interesting)
subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, countedGlob, countedOrb, counted, interesting)
use bitmasks
implicit none
integer, intent(in) :: sp, i_gen, N_sel
integer, intent(in) :: interesting(0:N_sel)
integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N_sel)
logical, intent(inout) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num, 2)
integer, intent(inout) :: countedGlob, countedOrb(mo_tot_num, 2), counted(mo_tot_num, mo_tot_num)
integer :: counted2(mo_tot_num, mo_tot_num), countedOrb2(mo_tot_num, 2)
integer :: i, ii, j, k, l, h(0:2,2), p(0:4,2), nt, s
integer(bit_kind) :: perMask(N_int, 2), mobMask(N_int, 2), negMask(N_int, 2)
integer :: phasemask(2,N_int*bit_kind_size)
counted2 = counted
countedOrb2 = countedOrb
PROVIDE psi_selectors_coef_transp
do i=1,N_int
negMask(i,1) = not(mask(i,1))
negMask(i,2) = not(mask(i,2))
end do
do i=1, N_sel ! interesting(0)
!i = interesting(ii)
if (interesting(i) < 0) then
stop 'prefetch interesting(i)'
endif
if(interesting(i) < i_gen) cycle
mobMask(1,1) = iand(negMask(1,1), det(1,1,i))
mobMask(1,2) = iand(negMask(1,2), det(1,2,i))
nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2))
if(nt > 4) cycle
do j=2,N_int
mobMask(j,1) = iand(negMask(j,1), det(j,1,i))
mobMask(j,2) = iand(negMask(j,2), det(j,2,i))
nt = nt + popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2))
end do
if(nt > 4) cycle
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)
perMask(1,1) = iand(mask(1,1), not(det(1,1,i)))
perMask(1,2) = iand(mask(1,2), not(det(1,2,i)))
do j=2,N_int
perMask(j,1) = iand(mask(j,1), not(det(j,1,i)))
perMask(j,2) = iand(mask(j,2), not(det(j,2,i)))
end do
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)
if (interesting(i) >= i_gen) then
!call get_mask_phase(psi_det_sorted(1,1,interesting(i)), phasemask)
if(nt == 4) then
call get_d2(det(1,1,i), phasemask, bannedOrb, banned, counted, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
else if(nt == 3) then
call get_d1(det(1,1,i), phasemask, bannedOrb, banned, counted, countedOrb, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
else
countedGlob -= 1
!call get_d0(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
end if
!else
! if(nt == 4) call past_d2(banned, p, sp)
! if(nt == 3) call past_d1(bannedOrb, p)
end if
end do
if(countedGlob /= 0) stop "nonul glob"
do s=1,2
do i=1,mo_tot_num
if(countedOrb(i, s) /= 0) then
print *, "COUNTEDORB", sp, s, bannedOrb(i,s), countedOrb2(i, s), countedOrb(i, s)
!stop "COUNERe"
end if
end do
end do
do i=1,mo_tot_num
do j=1,mo_tot_num
if(banned(i,j,1)) mat(i,j) = 0
end do
end do
if(sp == 3) then
do i=1,mo_tot_num
if(bannedOrb(i, 1)) mat(i, :) = 0
if(bannedOrb(i, 2)) mat(:, i) = 0
end do
else
do i=1,mo_tot_num
if(bannedOrb(i, sp)) then
mat(:,i) = 0
mat(i,:) = 0
if(counted2(i,j) /= 0) then
if(counted(i,j) /= 0) then
print *, counted(i,j)
stop "nonul"
end if
else
if(counted(i,j) /= 0) then
print *, counted2(i,j), counted(i,j)
stop "UNCOUNTED"
end if
end do
end if
end
subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, interesting)
use bitmasks
implicit none
integer, intent(in) :: sp, i_gen, N_sel
integer, intent(in) :: interesting(0:N_sel)
integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N_sel)
logical, intent(inout) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num, 2)
double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num)
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 :: phasemask(2,N_int*bit_kind_size)
PROVIDE psi_selectors_coef_transp
mat = 0d0
do i=1,N_int
negMask(i,1) = not(mask(i,1))
negMask(i,2) = not(mask(i,2))
end do
do i=1, N_sel ! interesting(0)
!i = interesting(ii)
if (interesting(i) < 0) then
stop 'prefetch interesting(i)'
endif
mobMask(1,1) = iand(negMask(1,1), det(1,1,i))
mobMask(1,2) = iand(negMask(1,2), det(1,2,i))
nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2))
if(nt > 4) cycle
do j=2,N_int
mobMask(j,1) = iand(negMask(j,1), det(j,1,i))
mobMask(j,2) = iand(negMask(j,2), det(j,2,i))
nt = nt + popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2))
end do
if(nt > 4) cycle
if (interesting(i) == i_gen) then
if(sp == 3) then
do j=1,mo_tot_num
do k=1,mo_tot_num
banned(j,k,2) = banned(k,j,1)
enddo
enddo
else
do k=1,mo_tot_num
do l=k+1,mo_tot_num
banned(l,k,1) = banned(k,l,1)
end do
end do
end if
end if
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)
perMask(1,1) = iand(mask(1,1), not(det(1,1,i)))
perMask(1,2) = iand(mask(1,2), not(det(1,2,i)))
do j=2,N_int
perMask(j,1) = iand(mask(j,1), not(det(j,1,i)))
perMask(j,2) = iand(mask(j,2), not(det(j,2,i)))
end do
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)
if (interesting(i) >= i_gen) then
call get_mask_phase(psi_det_sorted(1,1,interesting(i)), phasemask)
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)))
else if(nt == 3) then
call get_d1(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
else
call get_d0(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
end if
else
if(nt == 4) call past_d2(banned, p, sp)
if(nt == 3) call past_d1(bannedOrb, p)
end if
end do
end
end do
end subroutine
subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
subroutine get_d2(gen, phasemask, bannedOrb, banned, counted, mask, h, p, sp, coefs)
use bitmasks
implicit none
@ -794,7 +617,7 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
integer, intent(in) :: phasemask(2,N_int*bit_kind_size)
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(inout) :: mat(N_states, mo_tot_num, mo_tot_num)
integer, intent(inout) :: counted(mo_tot_num, mo_tot_num)
integer, intent(in) :: h(0:2,2), p(0:4,2), sp
double precision, external :: get_phase_bi, mo_bielec_integral
@ -834,9 +657,9 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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
mat(:, putj, puti) += coefs(:) * hij
counted(putj, puti) -= 1!coefs(:) * hij
else
mat(:, puti, putj) += coefs(:) * hij
counted(puti, putj) -= 1!coefs(:) * hij
end if
end do
else
@ -852,7 +675,7 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
p1 = p(turn2(i), 1)
hij = mo_bielec_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2)
mat(:, puti, putj) += coefs(:) * hij
counted(puti, putj) -= 1!coefs(:) * hij
end do
end do
end if
@ -872,7 +695,7 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
p1 = p(i1, 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)
mat(:, puti, putj) += coefs(:) * hij
counted(puti, putj) -= 1!coefs(:) * hij
end do
end do
else if(tip == 3) then
@ -886,7 +709,7 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
p2 = p(i, ma)
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
counted(min(puti, putj), max(puti, putj)) -= 1!coefs(:) * hij
end do
else ! tip == 4
puti = p(1, sp)
@ -897,14 +720,14 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
h1 = h(1, 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)
mat(:, puti, putj) += coefs(:) * hij
counted(puti, putj) -= 1!coefs(:) * hij
end if
end if
end if
end
subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
subroutine get_d1(gen, phasemask, bannedOrb, banned, counted, countedOrb, mask, h, p, sp, coefs)
use bitmasks
implicit none
@ -913,7 +736,8 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2)
integer(bit_kind) :: det(N_int, 2)
double precision, intent(in) :: coefs(N_states)
double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num)
integer, intent(inout) :: counted(mo_tot_num, mo_tot_num)
integer, intent(inout) :: countedOrb(mo_tot_num, 2)
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, external :: get_phase_bi, mo_bielec_integral
@ -966,9 +790,11 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
end do
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) += tmp_row(1:N_states,1:mo_tot_num)
countedOrb(puti, 2) -= 1
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) += tmp_row(1:N_states,1:mo_tot_num)
countedOrb(puti, 1) -= 1
end if
end if
@ -993,11 +819,15 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
end do
if(mi == 1) then
mat(:,:,p1) += tmp_row(:,:)
mat(:,:,p2) += tmp_row2(:,:)
!mat(:,:,p1) += tmp_row(:,:)
if(.not. bannedOrb(p1, 2)) countedOrb(p1, 2) = countedOrb(p1,2) - 1
!mat(:,:,p2) += tmp_row2(:,:)
if(.not. bannedOrb(p2, 2)) countedOrb(p2, 2) = countedOrb(p2,2)-1
else
mat(:,p1,:) += tmp_row(:,:)
mat(:,p2,:) += tmp_row2(:,:)
!mat(:,p1,:) += tmp_row(:,:)
if(.not. bannedOrb(p1, 1)) countedOrb(p1, 1) = countedOrb(p1,1)-1
!mat(:,p2,:) += tmp_row2(:,:)
if(.not. bannedOrb(p2, 1)) countedOrb(p2, 1) = countedOrb(p2,1)-1
end if
else
if(p(0,ma) == 3) then
@ -1018,8 +848,11 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
tmp_row(:,putj) += hij * coefs(:)
end do
mat(:, :puti-1, puti) += tmp_row(:,:puti-1)
mat(:, puti, puti:) += tmp_row(:,puti:)
!mat(:, :puti-1, puti) += tmp_row(:,:puti-1)
!mat(:, puti, puti:) += tmp_row(:,puti:)
if(.not. bannedOrb(puti, sp)) then
countedOrb(puti, sp) -= 1
end if
end do
else
hfix = h(1,mi)
@ -1042,10 +875,16 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
tmp_row2(:,puti) += hij * coefs(:)
end if
end do
mat(:,:p2-1,p2) += tmp_row(:,:p2-1)
mat(:,p2,p2:) += tmp_row(:,p2:)
mat(:,:p1-1,p1) += tmp_row2(:,:p1-1)
mat(:,p1,p1:) += tmp_row2(:,p1:)
!mat(:,:p2-1,p2) += tmp_row(:,:p2-1)
!mat(:,p2,p2:) += tmp_row(:,p2:)
if(.not. bannedOrb(p2, sp)) then
countedOrb(p2, sp) -= 1
end if
!mat(:,:p1-1,p1) += tmp_row2(:,:p1-1)
!mat(:,p1,p1:) += tmp_row2(:,p1:)
if(.not. bannedOrb(p1, sp)) then
countedOrb(p1, sp) -= 1
end if
end if
end if
@ -1067,7 +906,8 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
if(bannedOrb(p1, s1) .or. bannedOrb(p2, s2) .or. banned(p1, p2, 1)) cycle
call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
call i_h_j(gen, det, N_int, hij)
mat(:, p1, p2) += coefs(:) * hij
!mat(:, p1, p2) += coefs(:) * hij
!!!!!!!! DUPLICTATE counted(p1, p2) !!!!!!!!!!!!!!!!!!!!
end do
end do
end
@ -1149,65 +989,6 @@ subroutine past_d1(bannedOrb, p)
end
subroutine count_d1(mat, p, sp)
use bitmasks
implicit none
integer, intent(inout) :: mat(mo_tot_num, mo_tot_num)
integer, intent(in) :: p(0:4, 2), sp
integer :: i,s,j
if(sp == 3) then
do i=1,p(0,1)
mat(p(i,1), :) += 1
end do
do i=1,p(0,2)
mat(:, p(i,2)) += 1
end do
do i=1,p(0,1)
do j=1,p(0,2)
mat(p(i,1), p(j,2)) -= 1
end do
end do
else
if(sp == 1 .and. p(0,2) /= 0) stop "count_d1 bug"
if(sp == 2 .and. p(0,1) /= 0) stop "count_d1 bug"
do i=1,p(0,sp)
mat(:p(i,sp), p(i,sp)) += 1
mat(p(i,sp), p(i,sp):) += 1
mat(p(i,sp), p(i,sp)) -= 1
end do
end if
end
subroutine count_d2(mat, p, sp)
use bitmasks
implicit none
integer, intent(inout) :: mat(mo_tot_num, mo_tot_num)
integer, intent(in) :: p(0:4, 2), sp
integer :: i,j
if(sp == 3) then
do i=1,p(0,1)
do j=1,p(0,2)
mat(p(i,1), p(j,2)) += 1
end do
end do
else
do i=1,p(0, sp)
do j=1,i-1
mat(p(j,sp), p(i,sp)) += 1
mat(p(i,sp), p(j,sp)) += 1
end do
end do
end if
end
subroutine past_d2(banned, p, sp)
use bitmasks
implicit none
@ -1225,6 +1006,7 @@ subroutine past_d2(banned, p, sp)
else
do i=1,p(0, sp)
do j=1,i-1
if(p(j,sp) > p(i,sp)) stop "PPPPPPPP"
banned(p(j,sp), p(i,sp)) = .true.
banned(p(i,sp), p(j,sp)) = .true.
end do
@ -1233,6 +1015,48 @@ subroutine past_d2(banned, p, sp)
end
subroutine count_d1(countedOrb, p)
use bitmasks
implicit none
integer, intent(inout) :: countedOrb(mo_tot_num, 2)
integer, intent(in) :: p(0:4, 2)
integer :: i,s
do s = 1, 2
do i = 1, p(0, s)
countedOrb(p(i, s), s) += 1
end do
end do
end
subroutine count_d2(counted, p, sp)
use bitmasks
implicit none
integer, intent(inout) :: counted(mo_tot_num, mo_tot_num)
integer, intent(in) :: p(0:4, 2), sp
integer :: i,j
if(sp == 3) then
do i=1,p(0,1)
do j=1,p(0,2)
counted(p(i,1), p(j,2)) += 1
end do
end do
else
do i=1,p(0, sp)
do j=1,i-1
counted(p(j,sp), p(i,sp)) += 1
!counted(p(i,sp), p(j,sp)) += 1
end do
end do
end if
end
subroutine spot_isinwf(mask, det, i_gen, N, banned, fullMatch, interesting)
use bitmasks
implicit none
@ -1304,3 +1128,65 @@ subroutine bitstring_to_list_in_selection( string, list, n_elements, Nint)
enddo
end
subroutine create_alpha_buffer(i_generator, sp, h1, h2, bannedOrb, banned, abuf, n)
use bitmasks
implicit none
integer, intent(in) :: i_generator, sp, h1, h2
logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num)
integer(bit_kind),intent(inout) :: abuf(N_int, 2, *) ! mo_tot_num**2
integer, intent(out) :: n
logical :: ok
integer :: s1, s2, p1, p2, ib, j, istate
integer(bit_kind) :: mask(N_int, 2), det(N_int, 2)
n = 0
if(sp == 3) then
s1 = 1
s2 = 2
else
s1 = sp
s2 = sp
end if
call apply_holes(psi_det_generators(1,1,i_generator), s1, h1, s2, h2, mask, ok, N_int)
do p1=1,mo_tot_num
if(bannedOrb(p1, s1)) cycle
ib = 1
if(sp /= 3) ib = p1+1
do p2=ib,mo_tot_num
if(bannedOrb(p2, s2)) cycle
if(banned(p1,p2)) cycle
n += 1
call apply_particles(mask, s1, p1, s2, p2, abuf(1,1,n), ok, N_int)
if(.not. ok) stop "error in create_alpha_buffer"
end do
end do
end
double precision function get_phase_bi(phasemask, s1, s2, h1, p1, h2, p2)
use bitmasks
implicit none
integer, intent(in) :: phasemask(2,*)
integer, intent(in) :: s1, s2, h1, h2, p1, p2
logical :: change
integer :: np1
integer :: np
double precision, save :: res(0:1) = (/1d0, -1d0/)
np1 = phasemask(s1,h1) + phasemask(s1,p1) + phasemask(s2,h2) + phasemask(s2,p2)
np = np1
if(p1 < h1) np = np + 1
if(p2 < h2) np = np + 1
if(s1 == s2 .and. max(h1, p1) > min(h2, p2)) np = np + 1
get_phase_bi = res(iand(np,1))
end

12
plugins/mrcc_sto/mrcc_sto.irp.f
View File

@ -3,12 +3,12 @@ program mrcc_sto
BEGIN_DOC
! TODO
END_DOC
print *, "!!!!!!========================!!!!!!"
print *, "!!!!!!========================!!!!!!"
print *, "!!!!!!========================!!!!!!"
print *, "========================"
print *, "========================"
print *, "========================"
print *, "MRCC_STO not implemented - acts as a unittest for dress_zmq"
print *, "!!!!!!========================!!!!!!"
print *, "!!!!!!========================!!!!!!"
print *, "!!!!!!========================!!!!!!"
print *, "========================"
print *, "========================"
print *, "========================"
call dress_zmq()
end