mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-25 13:53:49 +01:00
Accelerated selection
This commit is contained in:
parent
271b004cfb
commit
b6bcff1ba2
@ -1,39 +1,28 @@
|
|||||||
use bitmasks
|
use bitmasks
|
||||||
|
|
||||||
subroutine assert(cond, msg)
|
|
||||||
character(*), intent(in) :: msg
|
|
||||||
logical, intent(in) :: cond
|
|
||||||
|
|
||||||
if(.not. cond) then
|
subroutine get_mask_phase(det1, pm, Nint)
|
||||||
print *, "assert failed: "//msg
|
|
||||||
stop
|
|
||||||
end if
|
|
||||||
end subroutine
|
|
||||||
|
|
||||||
|
|
||||||
subroutine get_mask_phase(det, phasemask)
|
|
||||||
use bitmasks
|
use bitmasks
|
||||||
implicit none
|
implicit none
|
||||||
|
integer, intent(in) :: Nint
|
||||||
|
integer(bit_kind), intent(in) :: det1(Nint,2)
|
||||||
|
integer(bit_kind), intent(out) :: pm(Nint,2)
|
||||||
|
integer(bit_kind) :: tmp
|
||||||
|
integer :: ispin, i
|
||||||
|
do ispin=1,2
|
||||||
|
tmp = 0_8
|
||||||
|
do i=1,Nint
|
||||||
|
pm(i,ispin) = ieor(det1(i,ispin), ishft(det1(i,ispin), 1))
|
||||||
|
pm(i,ispin) = ieor(pm(i,ispin), ishft(pm(i,ispin), 2))
|
||||||
|
pm(i,ispin) = ieor(pm(i,ispin), ishft(pm(i,ispin), 4))
|
||||||
|
pm(i,ispin) = ieor(pm(i,ispin), ishft(pm(i,ispin), 8))
|
||||||
|
pm(i,ispin) = ieor(pm(i,ispin), ishft(pm(i,ispin), 16))
|
||||||
|
pm(i,ispin) = ieor(pm(i,ispin), ishft(pm(i,ispin), 32))
|
||||||
|
pm(i,ispin) = ieor(pm(i,ispin), tmp)
|
||||||
|
if(iand(popcnt(det1(i,ispin)), 1) == 1) tmp = not(tmp)
|
||||||
|
end do
|
||||||
|
end do
|
||||||
|
|
||||||
integer(bit_kind), intent(in) :: det(N_int, 2)
|
|
||||||
integer, intent(out) :: phasemask(2,N_int*bit_kind_size)
|
|
||||||
integer :: s, ni, i
|
|
||||||
logical :: change
|
|
||||||
|
|
||||||
phasemask = 0_1
|
|
||||||
do s=1,2
|
|
||||||
change = .false.
|
|
||||||
do ni=1,N_int
|
|
||||||
do i=0,bit_kind_size-1
|
|
||||||
if(BTEST(det(ni, s), i)) then
|
|
||||||
change = .not. change
|
|
||||||
endif
|
|
||||||
if(change) then
|
|
||||||
phasemask(s, ishft(ni-1,bit_kind_shift) + i + 1) = 1_1
|
|
||||||
endif
|
|
||||||
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
|
|
||||||
call get_mo_bielec_integrals(p1,h2,h1,mo_tot_num,hij_cache(1,1),mo_integrals_map)
|
|
||||||
do p2=1, mo_tot_num
|
do p2=1, mo_tot_num
|
||||||
if(bannedOrb(p2,2)) cycle
|
if(bannedOrb(p2,2)) cycle
|
||||||
|
call get_mo_bielec_integrals(p2,h1,h2,mo_tot_num,hij_cache(1,1),mo_integrals_map)
|
||||||
|
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
|
enddo
|
||||||
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
|
||||||
|
@ -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
|
||||||
|
|
||||||
|
@ -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 ]
|
||||||
|
@ -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
|
||||||
|
|
||||||
|
Loading…
Reference in New Issue
Block a user