mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-07 06:33:49 +01:00
351 lines
11 KiB
Fortran
351 lines
11 KiB
Fortran
|
|
! 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
|
|
|