Cleaning
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c312b1de9b
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@ -127,7 +127,6 @@ def main(arguments):
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if arguments["create"]:
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m_instance = ModuleHandler([QP_SRC])
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print arguments
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l_children = arguments["<needed_modules>"]
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name = arguments["<name>"][0]
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@ -226,7 +225,6 @@ def main(arguments):
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for name in l_name:
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print name
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if name in d_local:
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print "{0} Is already installed".format(name)
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@ -285,7 +283,6 @@ def main(arguments):
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for module in set(l_name_to_remove):
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uninstall = os.path.join(QP_SRC,module,"uninstall")
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print uninstall
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if os.path.isfile(uninstall):
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subprocess.check_call([uninstall])
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@ -134,190 +134,6 @@ end
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subroutine get_m2(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
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use bitmasks
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implicit none
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integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2)
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integer(bit_kind), intent(in) :: phasemask(N_int,2)
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logical, intent(in) :: bannedOrb(mo_num)
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double precision, intent(in) :: coefs(N_states)
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double precision, intent(inout) :: vect(N_states, mo_num)
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integer, intent(in) :: sp, h(0:2, 2), p(0:3, 2)
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integer :: i, j, k, h1, h2, p1, p2, sfix, hfix, pfix, hmob, pmob, puti
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double precision :: hij
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double precision, external :: get_phase_bi, mo_two_e_integral
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integer, parameter :: turn3_2(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/))
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integer, parameter :: turn2(2) = (/2,1/)
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if(h(0,sp) == 2) then
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h1 = h(1, sp)
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h2 = h(2, sp)
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do i=1,3
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puti = p(i, sp)
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if(bannedOrb(puti)) cycle
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p1 = p(turn3_2(1,i), sp)
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p2 = p(turn3_2(2,i), sp)
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hij = mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2, p1, h1, h2)
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hij = hij * get_phase_bi(phasemask, sp, sp, h1, p1, h2, p2, N_int)
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do k=1,N_states
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vect(k,puti) = vect(k,puti) + hij * coefs(k)
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enddo
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end do
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else if(h(0,sp) == 1) then
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sfix = turn2(sp)
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hfix = h(1,sfix)
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pfix = p(1,sfix)
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hmob = h(1,sp)
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do j=1,2
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puti = p(j, sp)
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if(bannedOrb(puti)) cycle
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pmob = p(turn2(j), sp)
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hij = mo_two_e_integral(pmob, pfix, hmob, hfix)
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hij = hij * get_phase_bi(phasemask, sp, sfix, hmob, pmob, hfix, pfix, N_int)
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do k=1,N_states
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vect(k,puti) = vect(k,puti) + hij * coefs(k)
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enddo
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end do
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else
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puti = p(1,sp)
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if(.not. bannedOrb(puti)) then
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sfix = turn2(sp)
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p1 = p(1,sfix)
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p2 = p(2,sfix)
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h1 = h(1,sfix)
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h2 = h(2,sfix)
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hij = (mo_two_e_integral(p1,p2,h1,h2) - mo_two_e_integral(p2,p1,h1,h2))
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hij = hij * get_phase_bi(phasemask, sfix, sfix, h1, p1, h2, p2, N_int)
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do k=1,N_states
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vect(k,puti) = vect(k,puti) + hij * coefs(k)
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enddo
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end if
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end if
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end
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subroutine get_m1(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
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use bitmasks
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implicit none
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integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2)
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integer(bit_kind), intent(in) :: phasemask(N_int,2)
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logical, intent(in) :: bannedOrb(mo_num)
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double precision, intent(in) :: coefs(N_states)
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double precision, intent(inout) :: vect(N_states, mo_num)
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integer, intent(in) :: sp, h(0:2, 2), p(0:3, 2)
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integer :: i, hole, p1, p2, sh, k
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logical :: ok
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logical, allocatable :: lbanned(:)
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integer(bit_kind) :: det(N_int, 2)
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double precision :: hij
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double precision, external :: get_phase_bi, mo_two_e_integral
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allocate (lbanned(mo_num))
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lbanned = bannedOrb
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sh = 1
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if(h(0,2) == 1) sh = 2
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hole = h(1, sh)
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lbanned(p(1,sp)) = .true.
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if(p(0,sp) == 2) lbanned(p(2,sp)) = .true.
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!print *, "SPm1", sp, sh
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p1 = p(1, sp)
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if(sp == sh) then
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p2 = p(2, sp)
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lbanned(p2) = .true.
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double precision :: hij_cache(mo_num,2)
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call get_mo_two_e_integrals(hole,p1,p2,mo_num,hij_cache(1,1),mo_integrals_map)
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call get_mo_two_e_integrals(hole,p2,p1,mo_num,hij_cache(1,2),mo_integrals_map)
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do i=1,hole-1
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if(lbanned(i)) cycle
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hij = hij_cache(i,1)-hij_cache(i,2)
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if (hij /= 0.d0) then
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hij = hij * get_phase_bi(phasemask, sp, sp, i, p1, hole, p2, N_int)
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do k=1,N_states
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vect(k,i) = vect(k,i) + hij * coefs(k)
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enddo
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endif
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end do
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do i=hole+1,mo_num
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if(lbanned(i)) cycle
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hij = hij_cache(i,2)-hij_cache(i,1)
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if (hij /= 0.d0) then
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hij = hij * get_phase_bi(phasemask, sp, sp, hole, p1, i, p2, N_int)
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do k=1,N_states
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vect(k,i) = vect(k,i) + hij * coefs(k)
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enddo
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endif
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end do
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call apply_particle(mask, sp, p2, det, ok, N_int)
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call i_h_j(gen, det, N_int, hij)
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do k=1,N_states
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vect(k,p2) = vect(k,p2) + hij * coefs(k)
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enddo
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else
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p2 = p(1, sh)
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call get_mo_two_e_integrals(hole,p1,p2,mo_num,hij_cache(1,1),mo_integrals_map)
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do i=1,mo_num
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if(lbanned(i)) cycle
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hij = hij_cache(i,1)
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if (hij /= 0.d0) then
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hij = hij * get_phase_bi(phasemask, sp, sh, i, p1, hole, p2, N_int)
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do k=1,N_states
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vect(k,i) = vect(k,i) + hij * coefs(k)
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enddo
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endif
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end do
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end if
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deallocate(lbanned)
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call apply_particle(mask, sp, p1, det, ok, N_int)
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call i_h_j(gen, det, N_int, hij)
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do k=1,N_states
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vect(k,p1) = vect(k,p1) + hij * coefs(k)
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enddo
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end
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subroutine get_m0(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
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use bitmasks
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implicit none
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integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2)
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integer(bit_kind), intent(in) :: phasemask(N_int,2)
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logical, intent(in) :: bannedOrb(mo_num)
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double precision, intent(in) :: coefs(N_states)
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double precision, intent(inout) :: vect(N_states, mo_num)
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integer, intent(in) :: sp, h(0:2, 2), p(0:3, 2)
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integer :: i,k
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logical :: ok
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logical, allocatable :: lbanned(:)
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integer(bit_kind) :: det(N_int, 2)
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double precision :: hij
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allocate(lbanned(mo_num))
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lbanned = bannedOrb
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lbanned(p(1,sp)) = .true.
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do i=1,mo_num
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if(lbanned(i)) cycle
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call apply_particle(mask, sp, i, det, ok, N_int)
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call i_h_j(gen, det, N_int, hij)
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do k=1,N_states
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vect(k,i) = vect(k,i) + hij * coefs(k)
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enddo
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end do
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deallocate(lbanned)
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end
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subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,variance,norm,buf,subset,csubset)
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use bitmasks
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@ -354,6 +170,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
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integer(bit_kind), allocatable:: preinteresting_det(:,:,:)
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double precision :: rss
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double precision, external :: memory_of_double, memory_of_int
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rss = memory_of_int( (8*N_int+5)*N_det + N_det_alpha_unique + 4*N_int*N_det_selectors)
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rss += memory_of_double(mo_num*mo_num*(N_states+1))
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call check_mem(rss,irp_here)
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@ -656,7 +473,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
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maskInd = maskInd + 1
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if(mod(maskInd, csubset) == (subset-1)) then
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call spot_isinwf(mask, fullminilist, i_generator, fullinteresting(0), banned, fullMatch, fullinteresting)
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if(fullMatch) cycle
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