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Fixed singles when no beta exc
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This commit is contained in:
Anthony Scemama 2023-06-10 11:56:07 +02:00
parent 38c01db4cf
commit caa11f20ea
15 changed files with 947 additions and 404 deletions

View File

@ -1,7 +1,7 @@
#!/usr/bin/env python3
"""
Save the .o from a .f90
and is the .o is asked a second time, retur it
and is the .o is asked a second time, return it
Take in argv command like:
ifort -g -openmp -I IRPF90_temp/Ezfio_files/ -c IRPF90_temp/Integrals_Monoelec/kin_ao_ints.irp.module.F90 -o IRPF90_temp/Integrals_Monoelec/kin_ao_ints.irp.module.o
"""

View File

@ -88,6 +88,10 @@ subroutine select_connected(i_generator,E0,pt2_data,b,subset,csubset)
particle_mask(k,1) = iand(generators_bitmask(k,1,s_part), not(psi_det_generators(k,1,i_generator)) )
particle_mask(k,2) = iand(generators_bitmask(k,2,s_part), not(psi_det_generators(k,2,i_generator)) )
enddo
if ((subset == 1).and.(sum(hole_mask(:,2)) == 0_bit_kind)) then
! No beta electron to excite
call select_singles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2_data,b)
endif
call select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2_data,b,subset,csubset)
deallocate(fock_diag_tmp)
end subroutine
@ -142,7 +146,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
use selection_types
implicit none
BEGIN_DOC
! WARNING /!\ : It is assumed that the generators and selectors are psi_det_sorted
! WARNING /!\ : It is assumed that the generators and selectors are psi_det_sorted
END_DOC
integer, intent(in) :: i_generator, subset, csubset
@ -237,7 +241,6 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
enddo
! Iterate on 0S alpha, and find betas TQ such that exc_degree <= 4
! Remove also contributions < 1.d-20)
do j=1,N_det_alpha_unique
call get_excitation_degree_spin(psi_det_alpha_unique(1,j), &
psi_det_generators(1,1,i_generator), nt, N_int)
@ -480,7 +483,9 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
do s2=s1,2
sp = s1
if(s1 /= s2) sp = 3
if(s1 /= s2) then
sp = 3
endif
ib = 1
if(s1 == s2) ib = i1+1
@ -528,7 +533,10 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
deallocate(preinteresting, prefullinteresting, interesting, fullinteresting)
deallocate(banned, bannedOrb,mat)
end subroutine
subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2_data, mat, buf)
BEGIN_TEMPLATE
subroutine fill_buffer_$DOUBLE(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2_data, mat, buf)
use bitmasks
use selection_types
implicit none
@ -562,7 +570,20 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
s1 = sp
s2 = sp
end if
call apply_holes(psi_det_generators(1,1,i_generator), s1, h1, s2, h2, mask, ok, N_int)
if ($IS_DOUBLE) then
if (h2 == 0) then
print *, 'h2=0 in '//trim(irp_here)
stop
endif
call apply_holes(psi_det_generators(1,1,i_generator), s1, h1, s2, h2, mask, ok, N_int)
else
if (h2 /= 0) then
print *, 'h2 /= in '//trim(irp_here)
stop
endif
call apply_hole(psi_det_generators(1,1,i_generator), s1, h1, mask, ok, N_int)
endif
E_shift = 0.d0
if (h0_type == 'CFG') then
@ -570,12 +591,15 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
E_shift = psi_det_Hii(i_generator) - psi_configuration_Hii(j)
endif
do p1=1,mo_num
if(bannedOrb(p1, s1)) cycle
$DO_p1
! do p1=1,mo_num
if (bannedOrb(p1, s1)) cycle
ib = 1
if(sp /= 3) ib = p1+1
do p2=ib,mo_num
$DO_p2
! do p2=ib,mo_num
! -----
! /!\ Generating only single excited determinants doesn't work because a
@ -584,9 +608,10 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
! detected as already generated when generating in the future with a
! double excitation.
! -----
if(bannedOrb(p2, s2)) cycle
if(banned(p1,p2)) cycle
if ($IS_DOUBLE) then
if(bannedOrb(p2, s2)) cycle
if(banned(p1,p2)) cycle
endif
if(pseudo_sym)then
if(dabs(mat(1, p1, p2)).lt.thresh_sym)then
@ -596,7 +621,11 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
val = maxval(abs(mat(1:N_states, p1, p2)))
if( val == 0d0) cycle
call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
if ($IS_DOUBLE) then
call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
else
call apply_particle(mask, s1, p1, det, ok, N_int)
endif
if (do_only_cas) then
integer, external :: number_of_holes, number_of_particles
@ -797,7 +826,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
case(5)
! Variance selection
if (h0_type == 'CFG') then
w = min(w, - alpha_h_psi * alpha_h_psi * s_weight(istate,istate)) &
w = min(w, - alpha_h_psi * alpha_h_psi * s_weight(istate,istate)) &
/ c0_weight(istate)
else
w = min(w, - alpha_h_psi * alpha_h_psi * s_weight(istate,istate))
@ -857,10 +886,19 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
if(w <= buf%mini) then
call add_to_selection_buffer(buf, det, w)
end if
end do
end do
! enddo
$ENDDO_p1
! enddo
$ENDDO_p2
end
SUBST [ DOUBLE , DO_p1 , ENDDO_p1 , DO_p2 , ENDDO_p2 , IS_DOUBLE ]
double ; do p1=1,mo_num ; enddo ; do p2=ib,mo_num ; enddo ; .True. ;;
single ; do p1=1,mo_num ; enddo ; p2=1 ; ; .False. ;;
END_TEMPLATE
subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, interesting)
use bitmasks
implicit none
@ -882,6 +920,7 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
PROVIDE psi_selectors_coef_transp psi_det_sorted
mat = 0d0
p=0
do i=1,N_int
negMask(i,1) = not(mask(i,1))
@ -1435,7 +1474,7 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
p1 = p(1,sp)
p2 = p(2,sp)
do puti=1, mo_num
if(bannedOrb(puti, sp)) cycle
if (bannedOrb(puti, sp)) cycle
call get_mo_two_e_integrals(puti,p2,p1,mo_num,hij_cache1,mo_integrals_map)
call get_mo_two_e_integrals(puti,p1,p2,mo_num,hij_cache2,mo_integrals_map)
do putj=puti+1, mo_num
@ -1446,7 +1485,7 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
call i_h_j(gen, det, N_int, hij)
if (hij == 0.d0) cycle
else
hij = (mo_two_e_integral(p1, p2, puti, putj) - mo_two_e_integral(p2, p1, puti, putj))
hij = hij_cache1(putj) - hij_cache2(putj)
if (hij == 0.d0) cycle
hij = hij * get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2, N_int)
end if
@ -1506,7 +1545,7 @@ subroutine spot_isinwf(mask, det, i_gen, N, banned, fullMatch, interesting)
use bitmasks
implicit none
BEGIN_DOC
! Identify the determinants in det which are in the internal space. These are
! Identify the determinants in det that are in the internal space. These are
! the determinants that can be produced by creating two particles on the mask.
END_DOC
@ -1534,7 +1573,7 @@ subroutine spot_isinwf(mask, det, i_gen, N, banned, fullMatch, interesting)
if(iand(det(j,2,i), mask(j,2)) /= mask(j, 2)) cycle genl
end do
! If det(i) < det(i_gen), it hs already been considered
! If det(i) < det(i_gen), it has already been considered
if(interesting(i) < i_gen) then
fullMatch = .true.
return
@ -1585,352 +1624,4 @@ end
! OLD unoptimized routines for debugging
! ======================================
subroutine get_d0_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
use bitmasks
implicit none
integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2)
integer(bit_kind), intent(in) :: phasemask(N_int,2)
logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2)
integer(bit_kind) :: det(N_int, 2)
double precision, intent(in) :: coefs(N_states)
double precision, intent(inout) :: mat(N_states, mo_num, mo_num)
integer, intent(in) :: h(0:2,2), p(0:4,2), sp
integer :: i, j, s, h1, h2, p1, p2, puti, putj
double precision :: hij, phase
double precision, external :: get_phase_bi, mo_two_e_integral
logical :: ok
integer :: bant
bant = 1
if(sp == 3) then ! AB
h1 = p(1,1)
h2 = p(1,2)
do p1=1, mo_num
if(bannedOrb(p1, 1)) cycle
do p2=1, mo_num
if(bannedOrb(p2,2)) cycle
if(banned(p1, p2, bant)) cycle ! rentable?
if(p1 == h1 .or. p2 == h2) then
call apply_particles(mask, 1,p1,2,p2, det, ok, N_int)
call i_h_j(gen, det, N_int, hij)
else
phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int)
hij = mo_two_e_integral(p1, p2, h1, h2) * phase
end if
mat(:, p1, p2) = mat(:, p1, p2) + coefs(:) * hij
end do
end do
else ! AA BB
p1 = p(1,sp)
p2 = p(2,sp)
do puti=1, mo_num
if(bannedOrb(puti, sp)) cycle
do putj=puti+1, mo_num
if(bannedOrb(putj, sp)) cycle
if(banned(puti, putj, bant)) cycle ! rentable?
if(puti == p1 .or. putj == p2 .or. puti == p2 .or. putj == p1) then
call apply_particles(mask, sp,puti,sp,putj, det, ok, N_int)
call i_h_j(gen, det, N_int, hij)
else
hij = (mo_two_e_integral(p1, p2, puti, putj) - mo_two_e_integral(p2, p1, puti, putj))* get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2, N_int)
end if
mat(:, puti, putj) = mat(:, puti, putj) + coefs(:) * hij
end do
end do
end if
end
subroutine get_d1_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
use bitmasks
implicit none
integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2)
integer(bit_kind), intent(in) :: phasemask(N_int,2)
logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2)
integer(bit_kind) :: det(N_int, 2)
double precision, intent(in) :: coefs(N_states)
double precision, intent(inout) :: mat(N_states, mo_num, mo_num)
integer, intent(in) :: h(0:2,2), p(0:4,2), sp
double precision :: hij, tmp_row(N_states, mo_num), tmp_row2(N_states, mo_num)
double precision, external :: get_phase_bi, mo_two_e_integral
logical :: ok
logical, allocatable :: lbanned(:,:)
integer :: puti, putj, ma, mi, s1, s2, i, i1, i2, j
integer :: hfix, pfix, h1, h2, p1, p2, ib
integer, parameter :: turn2(2) = (/2,1/)
integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/))
integer :: bant
allocate (lbanned(mo_num, 2))
lbanned = bannedOrb
do i=1, p(0,1)
lbanned(p(i,1), 1) = .true.
end do
do i=1, p(0,2)
lbanned(p(i,2), 2) = .true.
end do
ma = 1
if(p(0,2) >= 2) ma = 2
mi = turn2(ma)
bant = 1
if(sp == 3) then
!move MA
if(ma == 2) bant = 2
puti = p(1,mi)
hfix = h(1,ma)
p1 = p(1,ma)
p2 = p(2,ma)
if(.not. bannedOrb(puti, mi)) then
tmp_row = 0d0
do putj=1, hfix-1
if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle
hij = (mo_two_e_integral(p1, p2, putj, hfix)-mo_two_e_integral(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int)
tmp_row(1:N_states,putj) = tmp_row(1:N_states,putj) + hij * coefs(1:N_states)
end do
do putj=hfix+1, mo_num
if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle
hij = (mo_two_e_integral(p1, p2, hfix, putj)-mo_two_e_integral(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int)
tmp_row(1:N_states,putj) = tmp_row(1:N_states,putj) + hij * coefs(1:N_states)
end do
if(ma == 1) then
mat(1:N_states,1:mo_num,puti) = mat(1:N_states,1:mo_num,puti) + tmp_row(1:N_states,1:mo_num)
else
mat(1:N_states,puti,1:mo_num) = mat(1:N_states,puti,1:mo_num) + tmp_row(1:N_states,1:mo_num)
end if
end if
!MOVE MI
pfix = p(1,mi)
tmp_row = 0d0
tmp_row2 = 0d0
do puti=1,mo_num
if(lbanned(puti,mi)) cycle
!p1 fixed
putj = p1
if(.not. banned(putj,puti,bant)) then
hij = mo_two_e_integral(p2,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix, N_int)
tmp_row(:,puti) = tmp_row(:,puti) + hij * coefs(:)
end if
putj = p2
if(.not. banned(putj,puti,bant)) then
hij = mo_two_e_integral(p1,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix, N_int)
tmp_row2(:,puti) = tmp_row2(:,puti) + hij * coefs(:)
end if
end do
if(mi == 1) then
mat(:,:,p1) = mat(:,:,p1) + tmp_row(:,:)
mat(:,:,p2) = mat(:,:,p2) + tmp_row2(:,:)
else
mat(:,p1,:) = mat(:,p1,:) + tmp_row(:,:)
mat(:,p2,:) = mat(:,p2,:) + tmp_row2(:,:)
end if
else
if(p(0,ma) == 3) then
do i=1,3
hfix = h(1,ma)
puti = p(i, ma)
p1 = p(turn3(1,i), ma)
p2 = p(turn3(2,i), ma)
tmp_row = 0d0
do putj=1,hfix-1
if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle
hij = (mo_two_e_integral(p1, p2, putj, hfix)-mo_two_e_integral(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int)
tmp_row(:,putj) = tmp_row(:,putj) + hij * coefs(:)
end do
do putj=hfix+1,mo_num
if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle
hij = (mo_two_e_integral(p1, p2, hfix, putj)-mo_two_e_integral(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int)
tmp_row(:,putj) = tmp_row(:,putj) + hij * coefs(:)
end do
mat(:, :puti-1, puti) = mat(:, :puti-1, puti) + tmp_row(:,:puti-1)
mat(:, puti, puti:) = mat(:, puti, puti:) + tmp_row(:,puti:)
end do
else
hfix = h(1,mi)
pfix = p(1,mi)
p1 = p(1,ma)
p2 = p(2,ma)
tmp_row = 0d0
tmp_row2 = 0d0
do puti=1,mo_num
if(lbanned(puti,ma)) cycle
putj = p2
if(.not. banned(puti,putj,1)) then
hij = mo_two_e_integral(pfix, p1, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1, N_int)
tmp_row(:,puti) = tmp_row(:,puti) + hij * coefs(:)
end if
putj = p1
if(.not. banned(puti,putj,1)) then
hij = mo_two_e_integral(pfix, p2, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2, N_int)
tmp_row2(:,puti) = tmp_row2(:,puti) + hij * coefs(:)
end if
end do
mat(:,:p2-1,p2) = mat(:,:p2-1,p2) + tmp_row(:,:p2-1)
mat(:,p2,p2:) = mat(:,p2,p2:) + tmp_row(:,p2:)
mat(:,:p1-1,p1) = mat(:,:p1-1,p1) + tmp_row2(:,:p1-1)
mat(:,p1,p1:) = mat(:,p1,p1:) + tmp_row2(:,p1:)
end if
end if
deallocate(lbanned)
!! MONO
if(sp == 3) then
s1 = 1
s2 = 2
else
s1 = sp
s2 = sp
end if
do i1=1,p(0,s1)
ib = 1
if(s1 == s2) ib = i1+1
do i2=ib,p(0,s2)
p1 = p(i1,s1)
p2 = p(i2,s2)
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) = mat(:, p1, p2) + coefs(:) * hij
end do
end do
end
subroutine get_d2_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
use bitmasks
implicit none
integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2)
integer(bit_kind), intent(in) :: phasemask(2,N_int)
logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2)
double precision, intent(in) :: coefs(N_states)
double precision, intent(inout) :: mat(N_states, mo_num, mo_num)
integer, intent(in) :: h(0:2,2), p(0:4,2), sp
double precision, external :: get_phase_bi, mo_two_e_integral
integer :: i, j, tip, ma, mi, puti, putj
integer :: h1, h2, p1, p2, i1, i2
double precision :: hij, phase
integer, parameter:: turn2d(2,3,4) = reshape((/0,0, 0,0, 0,0, 3,4, 0,0, 0,0, 2,4, 1,4, 0,0, 2,3, 1,3, 1,2 /), (/2,3,4/))
integer, parameter :: turn2(2) = (/2, 1/)
integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/))
integer :: bant
bant = 1
tip = p(0,1) * p(0,2)
ma = sp
if(p(0,1) > p(0,2)) ma = 1
if(p(0,1) < p(0,2)) ma = 2
mi = mod(ma, 2) + 1
if(sp == 3) then
if(ma == 2) bant = 2
if(tip == 3) then
puti = p(1, mi)
do i = 1, 3
putj = p(i, ma)
if(banned(putj,puti,bant)) cycle
i1 = turn3(1,i)
i2 = turn3(2,i)
p1 = p(i1, ma)
p2 = p(i2, ma)
h1 = h(1, ma)
h2 = h(2, ma)
hij = (mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int)
if(ma == 1) then
mat(:, putj, puti) = mat(:, putj, puti) + coefs(:) * hij
else
mat(:, puti, putj) = mat(:, puti, putj) + coefs(:) * hij
end if
end do
else
h1 = h(1,1)
h2 = h(1,2)
do j = 1,2
putj = p(j, 2)
p2 = p(turn2(j), 2)
do i = 1,2
puti = p(i, 1)
if(banned(puti,putj,bant)) cycle
p1 = p(turn2(i), 1)
hij = mo_two_e_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2,N_int)
mat(:, puti, putj) = mat(:, puti, putj) + coefs(:) * hij
end do
end do
end if
else
if(tip == 0) then
h1 = h(1, ma)
h2 = h(2, ma)
do i=1,3
puti = p(i, ma)
do j=i+1,4
putj = p(j, ma)
if(banned(puti,putj,1)) cycle
i1 = turn2d(1, i, j)
i2 = turn2d(2, i, j)
p1 = p(i1, ma)
p2 = p(i2, ma)
hij = (mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2,N_int)
mat(:, puti, putj) = mat(:, puti, putj) + coefs(:) * hij
end do
end do
else if(tip == 3) then
h1 = h(1, mi)
h2 = h(1, ma)
p1 = p(1, mi)
do i=1,3
puti = p(turn3(1,i), ma)
putj = p(turn3(2,i), ma)
if(banned(puti,putj,1)) cycle
p2 = p(i, ma)
hij = mo_two_e_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2,N_int)
mat(:, min(puti, putj), max(puti, putj)) = mat(:, min(puti, putj), max(puti, putj)) + coefs(:) * hij
end do
else ! tip == 4
puti = p(1, sp)
putj = p(2, sp)
if(.not. banned(puti,putj,1)) then
p1 = p(1, mi)
p2 = p(2, mi)
h1 = h(1, mi)
h2 = h(2, mi)
hij = (mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2,N_int)
mat(:, puti, putj) = mat(:, puti, putj) + coefs(:) * hij
end if
end if
end if
end

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@ -0,0 +1,350 @@
! OLD unoptimized routines for debugging
! ======================================
subroutine get_d0_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
use bitmasks
implicit none
integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2)
integer(bit_kind), intent(in) :: phasemask(N_int,2)
logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2)
integer(bit_kind) :: det(N_int, 2)
double precision, intent(in) :: coefs(N_states)
double precision, intent(inout) :: mat(N_states, mo_num, mo_num)
integer, intent(in) :: h(0:2,2), p(0:4,2), sp
integer :: i, j, s, h1, h2, p1, p2, puti, putj
double precision :: hij, phase
double precision, external :: get_phase_bi, mo_two_e_integral
logical :: ok
integer :: bant
bant = 1
if(sp == 3) then ! AB
h1 = p(1,1)
h2 = p(1,2)
do p1=1, mo_num
if(bannedOrb(p1, 1)) cycle
do p2=1, mo_num
if(bannedOrb(p2,2)) cycle
if(banned(p1, p2, bant)) cycle ! rentable?
if(p1 == h1 .or. p2 == h2) then
call apply_particles(mask, 1,p1,2,p2, det, ok, N_int)
call i_h_j(gen, det, N_int, hij)
else
phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int)
hij = mo_two_e_integral(p1, p2, h1, h2) * phase
end if
mat(:, p1, p2) = mat(:, p1, p2) + coefs(:) * hij
end do
end do
else ! AA BB
p1 = p(1,sp)
p2 = p(2,sp)
do puti=1, mo_num
! do not cycle here? otherwise singles will be missed??
if(bannedOrb(puti, sp)) cycle
do putj=puti+1, mo_num
if(bannedOrb(putj, sp)) cycle
if(banned(puti, putj, bant)) cycle ! rentable?
if(puti == p1 .or. putj == p2 .or. puti == p2 .or. putj == p1) then
call apply_particles(mask, sp,puti,sp,putj, det, ok, N_int)
call i_h_j(gen, det, N_int, hij)
else
hij = (mo_two_e_integral(p1, p2, puti, putj) - mo_two_e_integral(p2, p1, puti, putj))* get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2, N_int)
end if
mat(:, puti, putj) = mat(:, puti, putj) + coefs(:) * hij
end do
end do
end if
end
subroutine get_d1_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
use bitmasks
implicit none
integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2)
integer(bit_kind), intent(in) :: phasemask(N_int,2)
logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2)
integer(bit_kind) :: det(N_int, 2)
double precision, intent(in) :: coefs(N_states)
double precision, intent(inout) :: mat(N_states, mo_num, mo_num)
integer, intent(in) :: h(0:2,2), p(0:4,2), sp
double precision :: hij, tmp_row(N_states, mo_num), tmp_row2(N_states, mo_num)
double precision, external :: get_phase_bi, mo_two_e_integral
logical :: ok
logical, allocatable :: lbanned(:,:)
integer :: puti, putj, ma, mi, s1, s2, i, i1, i2, j
integer :: hfix, pfix, h1, h2, p1, p2, ib
integer, parameter :: turn2(2) = (/2,1/)
integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/))
integer :: bant
allocate (lbanned(mo_num, 2))
lbanned = bannedOrb
do i=1, p(0,1)
lbanned(p(i,1), 1) = .true.
end do
do i=1, p(0,2)
lbanned(p(i,2), 2) = .true.
end do
ma = 1
if(p(0,2) >= 2) ma = 2
mi = turn2(ma)
bant = 1
if(sp == 3) then
!move MA
if(ma == 2) bant = 2
puti = p(1,mi)
hfix = h(1,ma)
p1 = p(1,ma)
p2 = p(2,ma)
if(.not. bannedOrb(puti, mi)) then
tmp_row = 0d0
do putj=1, hfix-1
if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle
hij = (mo_two_e_integral(p1, p2, putj, hfix)-mo_two_e_integral(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int)
tmp_row(1:N_states,putj) = tmp_row(1:N_states,putj) + hij * coefs(1:N_states)
end do
do putj=hfix+1, mo_num
if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle
hij = (mo_two_e_integral(p1, p2, hfix, putj)-mo_two_e_integral(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int)
tmp_row(1:N_states,putj) = tmp_row(1:N_states,putj) + hij * coefs(1:N_states)
end do
if(ma == 1) then
mat(1:N_states,1:mo_num,puti) = mat(1:N_states,1:mo_num,puti) + tmp_row(1:N_states,1:mo_num)
else
mat(1:N_states,puti,1:mo_num) = mat(1:N_states,puti,1:mo_num) + tmp_row(1:N_states,1:mo_num)
end if
end if
!MOVE MI
pfix = p(1,mi)
tmp_row = 0d0
tmp_row2 = 0d0
do puti=1,mo_num
if(lbanned(puti,mi)) cycle
!p1 fixed
putj = p1
if(.not. banned(putj,puti,bant)) then
hij = mo_two_e_integral(p2,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix, N_int)
tmp_row(:,puti) = tmp_row(:,puti) + hij * coefs(:)
end if
putj = p2
if(.not. banned(putj,puti,bant)) then
hij = mo_two_e_integral(p1,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix, N_int)
tmp_row2(:,puti) = tmp_row2(:,puti) + hij * coefs(:)
end if
end do
if(mi == 1) then
mat(:,:,p1) = mat(:,:,p1) + tmp_row(:,:)
mat(:,:,p2) = mat(:,:,p2) + tmp_row2(:,:)
else
mat(:,p1,:) = mat(:,p1,:) + tmp_row(:,:)
mat(:,p2,:) = mat(:,p2,:) + tmp_row2(:,:)
end if
else
if(p(0,ma) == 3) then
do i=1,3
hfix = h(1,ma)
puti = p(i, ma)
p1 = p(turn3(1,i), ma)
p2 = p(turn3(2,i), ma)
tmp_row = 0d0
do putj=1,hfix-1
if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle
hij = (mo_two_e_integral(p1, p2, putj, hfix)-mo_two_e_integral(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int)
tmp_row(:,putj) = tmp_row(:,putj) + hij * coefs(:)
end do
do putj=hfix+1,mo_num
if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle
hij = (mo_two_e_integral(p1, p2, hfix, putj)-mo_two_e_integral(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int)
tmp_row(:,putj) = tmp_row(:,putj) + hij * coefs(:)
end do
mat(:, :puti-1, puti) = mat(:, :puti-1, puti) + tmp_row(:,:puti-1)
mat(:, puti, puti:) = mat(:, puti, puti:) + tmp_row(:,puti:)
end do
else
hfix = h(1,mi)
pfix = p(1,mi)
p1 = p(1,ma)
p2 = p(2,ma)
tmp_row = 0d0
tmp_row2 = 0d0
do puti=1,mo_num
if(lbanned(puti,ma)) cycle
putj = p2
if(.not. banned(puti,putj,1)) then
hij = mo_two_e_integral(pfix, p1, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1, N_int)
tmp_row(:,puti) = tmp_row(:,puti) + hij * coefs(:)
end if
putj = p1
if(.not. banned(puti,putj,1)) then
hij = mo_two_e_integral(pfix, p2, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2, N_int)
tmp_row2(:,puti) = tmp_row2(:,puti) + hij * coefs(:)
end if
end do
mat(:,:p2-1,p2) = mat(:,:p2-1,p2) + tmp_row(:,:p2-1)
mat(:,p2,p2:) = mat(:,p2,p2:) + tmp_row(:,p2:)
mat(:,:p1-1,p1) = mat(:,:p1-1,p1) + tmp_row2(:,:p1-1)
mat(:,p1,p1:) = mat(:,p1,p1:) + tmp_row2(:,p1:)
end if
end if
deallocate(lbanned)
!! MONO
if(sp == 3) then
s1 = 1
s2 = 2
else
s1 = sp
s2 = sp
end if
do i1=1,p(0,s1)
ib = 1
if(s1 == s2) ib = i1+1
do i2=ib,p(0,s2)
p1 = p(i1,s1)
p2 = p(i2,s2)
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) = mat(:, p1, p2) + coefs(:) * hij
end do
end do
end
subroutine get_d2_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
use bitmasks
implicit none
integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2)
integer(bit_kind), intent(in) :: phasemask(2,N_int)
logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2)
double precision, intent(in) :: coefs(N_states)
double precision, intent(inout) :: mat(N_states, mo_num, mo_num)
integer, intent(in) :: h(0:2,2), p(0:4,2), sp
double precision, external :: get_phase_bi, mo_two_e_integral
integer :: i, j, tip, ma, mi, puti, putj
integer :: h1, h2, p1, p2, i1, i2
double precision :: hij, phase
integer, parameter:: turn2d(2,3,4) = reshape((/0,0, 0,0, 0,0, 3,4, 0,0, 0,0, 2,4, 1,4, 0,0, 2,3, 1,3, 1,2 /), (/2,3,4/))
integer, parameter :: turn2(2) = (/2, 1/)
integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/))
integer :: bant
bant = 1
tip = p(0,1) * p(0,2)
ma = sp
if(p(0,1) > p(0,2)) ma = 1
if(p(0,1) < p(0,2)) ma = 2
mi = mod(ma, 2) + 1
if(sp == 3) then
if(ma == 2) bant = 2
if(tip == 3) then
puti = p(1, mi)
do i = 1, 3
putj = p(i, ma)
if(banned(putj,puti,bant)) cycle
i1 = turn3(1,i)
i2 = turn3(2,i)
p1 = p(i1, ma)
p2 = p(i2, ma)
h1 = h(1, ma)
h2 = h(2, ma)
hij = (mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int)
if(ma == 1) then
mat(:, putj, puti) = mat(:, putj, puti) + coefs(:) * hij
else
mat(:, puti, putj) = mat(:, puti, putj) + coefs(:) * hij
end if
end do
else
h1 = h(1,1)
h2 = h(1,2)
do j = 1,2
putj = p(j, 2)
p2 = p(turn2(j), 2)
do i = 1,2
puti = p(i, 1)
if(banned(puti,putj,bant)) cycle
p1 = p(turn2(i), 1)
hij = mo_two_e_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2,N_int)
mat(:, puti, putj) = mat(:, puti, putj) + coefs(:) * hij
end do
end do
end if
else
if(tip == 0) then
h1 = h(1, ma)
h2 = h(2, ma)
do i=1,3
puti = p(i, ma)
do j=i+1,4
putj = p(j, ma)
if(banned(puti,putj,1)) cycle
i1 = turn2d(1, i, j)
i2 = turn2d(2, i, j)
p1 = p(i1, ma)
p2 = p(i2, ma)
hij = (mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2,N_int)
mat(:, puti, putj) = mat(:, puti, putj) + coefs(:) * hij
end do
end do
else if(tip == 3) then
h1 = h(1, mi)
h2 = h(1, ma)
p1 = p(1, mi)
do i=1,3
puti = p(turn3(1,i), ma)
putj = p(turn3(2,i), ma)
if(banned(puti,putj,1)) cycle
p2 = p(i, ma)
hij = mo_two_e_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2,N_int)
mat(:, min(puti, putj), max(puti, putj)) = mat(:, min(puti, putj), max(puti, putj)) + coefs(:) * hij
end do
else ! tip == 4
puti = p(1, sp)
putj = p(2, sp)
if(.not. banned(puti,putj,1)) then
p1 = p(1, mi)
p2 = p(2, mi)
h1 = h(1, mi)
h2 = h(2, mi)
hij = (mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2,N_int)
mat(:, puti, putj) = mat(:, puti, putj) + coefs(:) * hij
end if
end if
end if
end

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@ -0,0 +1,356 @@
use bitmasks
subroutine select_singles(i_gen,hole_mask,particle_mask,fock_diag_tmp,E0,pt2_data,buf)
use bitmasks
use selection_types
implicit none
BEGIN_DOC
! Select determinants connected to i_det by H
END_DOC
integer, intent(in) :: i_gen
integer(bit_kind), intent(in) :: hole_mask(N_int,2), particle_mask(N_int,2)
double precision, intent(in) :: fock_diag_tmp(mo_num)
double precision, intent(in) :: E0(N_states)
type(pt2_type), intent(inout) :: pt2_data
type(selection_buffer), intent(inout) :: buf
logical, allocatable :: banned(:,:), bannedOrb(:)
double precision, allocatable :: mat(:,:,:)
integer :: i, j, k
integer :: h1,h2,s1,s2,i1,i2,ib,sp
integer(bit_kind) :: hole(N_int,2), particle(N_int,2), mask(N_int, 2)
logical :: fullMatch, ok
do k=1,N_int
hole (k,1) = iand(psi_det_generators(k,1,i_gen), hole_mask(k,1))
hole (k,2) = iand(psi_det_generators(k,2,i_gen), hole_mask(k,2))
particle(k,1) = iand(not(psi_det_generators(k,1,i_gen)), particle_mask(k,1))
particle(k,2) = iand(not(psi_det_generators(k,2,i_gen)), particle_mask(k,2))
enddo
allocate(banned(mo_num,mo_num), bannedOrb(mo_num), mat(N_states, mo_num, 1))
banned = .False.
! Create lists of holes and particles
! -----------------------------------
integer :: N_holes(2), N_particles(2)
integer :: hole_list(N_int*bit_kind_size,2)
integer :: particle_list(N_int*bit_kind_size,2)
call bitstring_to_list_ab(hole , hole_list , N_holes , N_int)
call bitstring_to_list_ab(particle, particle_list, N_particles, N_int)
do sp=1,2
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)
bannedOrb = .true.
do j=1,N_particles(sp)
bannedOrb(particle_list(j, sp)) = .false.
end do
call spot_hasBeen(mask, sp, psi_det_sorted, i_gen, N_det, bannedOrb, fullMatch)
if(fullMatch) cycle
mat = 0d0
call splash_p(mask, sp, psi_selectors(1,1,i_gen), psi_selectors_coef_transp(1,i_gen), N_det_selectors - i_gen + 1, bannedOrb, mat(1,1,1))
call fill_buffer_single(i_gen, sp, h1, 0, bannedOrb, banned, fock_diag_tmp, E0, pt2_data, mat, buf)
end do
enddo
end subroutine
subroutine spot_hasBeen(mask, sp, det, i_gen, N, banned, fullMatch)
use bitmasks
implicit none
integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N)
integer, intent(in) :: i_gen, N, sp
logical, intent(inout) :: banned(mo_num)
logical, intent(out) :: fullMatch
integer :: i, j, na, nb, list(3), nt
integer(bit_kind) :: myMask(N_int, 2), negMask(N_int, 2)
fullMatch = .false.
do i=1,N_int
negMask(i,1) = not(mask(i,1))
negMask(i,2) = not(mask(i,2))
end do
genl : do i=1, N
nt = 0
do j=1, N_int
myMask(j, 1) = iand(det(j, 1, i), negMask(j, 1))
myMask(j, 2) = iand(det(j, 2, i), negMask(j, 2))
nt += popcnt(myMask(j, 1)) + popcnt(myMask(j, 2))
end do
if(nt > 3) cycle
if(nt <= 2 .and. i < i_gen) then
fullMatch = .true.
return
end if
call bitstring_to_list(myMask(1,sp), list(1), na, N_int)
if(nt == 3 .and. i < i_gen) then
do j=1,na
banned(list(j)) = .true.
end do
else if(nt == 1 .and. na == 1) then
banned(list(1)) = .true.
end if
end do genl
end subroutine
subroutine splash_p(mask, sp, det, coefs, N_sel, bannedOrb, vect)
use bitmasks
implicit none
integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int,2,N_sel)
double precision, intent(in) :: coefs(N_states, N_sel)
integer, intent(in) :: sp, N_sel
logical, intent(inout) :: bannedOrb(mo_num)
double precision, intent(inout) :: vect(N_states, mo_num)
integer :: i, j, h(0:2,2), p(0:3,2), nt
integer(bit_kind) :: perMask(N_int, 2), mobMask(N_int, 2), negMask(N_int, 2)
integer(bit_kind) :: phasemask(N_int, 2)
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
nt = 0
do j=1,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 += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2))
end do
if(nt > 3) cycle
do j=1,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(perMask(1,1), h(1,1), h(0,1), N_int)
call bitstring_to_list(perMask(1,2), h(1,2), h(0,2), N_int)
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 get_mask_phase(psi_det_sorted(1,1,i), phasemask, N_int)
if(nt == 3) then
call get_m2(det(1,1,i), phasemask, bannedOrb, vect, mask, h, p, sp, coefs(1, i))
else if(nt == 2) then
call get_m1(det(1,1,i), phasemask, bannedOrb, vect, mask, h, p, sp, coefs(1, i))
else
call get_m0(det(1,1,i), phasemask, bannedOrb, vect, mask, h, p, sp, coefs(1, i))
end if
end do
end subroutine
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(bit_kind), intent(in) :: phasemask(N_int, 2)
logical, intent(in) :: bannedOrb(mo_num)
double precision, intent(in) :: coefs(N_states)
double precision, intent(inout) :: vect(N_states, mo_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_two_e_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_two_e_integral(p1, p2, h1, h2) - mo_two_e_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_two_e_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_two_e_integral(p1,p2,h1,h2) - mo_two_e_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
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(bit_kind), intent(in) :: phasemask(N_int, 2)
logical, intent(in) :: bannedOrb(mo_num)
double precision, intent(in) :: coefs(N_states)
double precision, intent(inout) :: vect(N_states, mo_num)
integer, intent(in) :: sp, h(0:2, 2), p(0:3, 2)