mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-25 22:52:15 +02:00
add the possibility to avoid the skip in the generators with the select_max criterion and add a full_ci_no_skip.irp.f that uses it
This commit is contained in:
Manu
parent
fddd24ed6f
commit
72eb7905bb
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@ -133,6 +133,9 @@ class H_apply(object):
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self["filterparticle"] = """
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if(iand(ibset(0_bit_kind,j_a),hole(k_a,other_spin)).eq.0_bit_kind )cycle
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"""
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def unset_skip(self):
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self["skip"] = """
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"""
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def set_filter_2h_2p(self):
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@ -214,13 +214,13 @@ logical function is_a_two_holes_two_particles(key_in)
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integer :: i,i_diff
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i_diff = 0
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if(N_int == 1)then
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i_diff = i_diff &
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i_diff = i_diff + &
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+ popcnt( xor( iand(inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), inact_bitmask(1,1)) ) &
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+ popcnt( xor( iand(inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), inact_bitmask(1,2)) ) &
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+ popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) &
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+ popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) )
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else if(N_int == 2)then
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i_diff = i_diff &
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i_diff = i_diff + &
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+ popcnt( xor( iand(inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), inact_bitmask(1,1)) ) &
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+ popcnt( xor( iand(inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), inact_bitmask(1,2)) ) &
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+ popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) &
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@ -231,7 +231,7 @@ logical function is_a_two_holes_two_particles(key_in)
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+ popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) )
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else if(N_int == 3)then
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i_diff = i_diff &
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i_diff = i_diff + &
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+ popcnt( xor( iand(inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), inact_bitmask(1,1)) ) &
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+ popcnt( xor( iand(inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), inact_bitmask(1,2)) ) &
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+ popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) &
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@ -245,7 +245,7 @@ logical function is_a_two_holes_two_particles(key_in)
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+ popcnt( iand( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) ), virt_bitmask(3,1)) ) &
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+ popcnt( iand( iand( xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ), virt_bitmask(3,2)) )
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else if(N_int == 4)then
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i_diff = i_diff &
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i_diff = i_diff + &
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+ popcnt( xor( iand(inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), inact_bitmask(1,1)) ) &
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+ popcnt( xor( iand(inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), inact_bitmask(1,2)) ) &
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+ popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) &
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@ -263,7 +263,7 @@ logical function is_a_two_holes_two_particles(key_in)
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+ popcnt( iand( iand( xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1))), virt_bitmask(4,1) ), virt_bitmask(4,1)) ) &
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+ popcnt( iand( iand( xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1))), virt_bitmask(4,2) ), virt_bitmask(4,2)) )
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else if(N_int == 5)then
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i_diff = i_diff &
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i_diff = i_diff + &
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+ popcnt( xor( iand(inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), inact_bitmask(1,1)) ) &
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+ popcnt( xor( iand(inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), inact_bitmask(1,2)) ) &
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+ popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) &
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@ -285,7 +285,7 @@ logical function is_a_two_holes_two_particles(key_in)
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+ popcnt( iand( iand( xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1))), virt_bitmask(5,1) ), virt_bitmask(5,1)) ) &
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+ popcnt( iand( iand( xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1))), virt_bitmask(5,2) ), virt_bitmask(5,2)) )
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else if(N_int == 6)then
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i_diff = i_diff &
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i_diff = i_diff + &
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+ popcnt( xor( iand(inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), inact_bitmask(1,1)) ) &
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+ popcnt( xor( iand(inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), inact_bitmask(1,2)) ) &
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+ popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) &
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@ -311,7 +311,7 @@ logical function is_a_two_holes_two_particles(key_in)
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+ popcnt( iand( iand( xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1))), virt_bitmask(6,1) ), virt_bitmask(6,1)) ) &
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+ popcnt( iand( iand( xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1))), virt_bitmask(6,2) ), virt_bitmask(6,2)) )
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else if(N_int == 7)then
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i_diff = i_diff &
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i_diff = i_diff + &
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+ popcnt( xor( iand(inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), inact_bitmask(1,1)) ) &
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+ popcnt( xor( iand(inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), inact_bitmask(1,2)) ) &
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+ popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) &
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@ -341,7 +341,7 @@ logical function is_a_two_holes_two_particles(key_in)
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+ popcnt( iand( iand( xor(key_in(7,1),iand(key_in(7,1),cas_bitmask(7,1,1))), virt_bitmask(7,1) ), virt_bitmask(7,1)) ) &
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+ popcnt( iand( iand( xor(key_in(7,2),iand(key_in(7,2),cas_bitmask(7,2,1))), virt_bitmask(7,2) ), virt_bitmask(7,2)) )
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else if(N_int == 8)then
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i_diff = i_diff &
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i_diff = i_diff + &
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+ popcnt( xor( iand(inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), inact_bitmask(1,1)) ) &
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+ popcnt( xor( iand(inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), inact_bitmask(1,2)) ) &
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+ popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) &
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@ -378,7 +378,7 @@ logical function is_a_two_holes_two_particles(key_in)
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else
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do i = 1, N_int
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i_diff = i_diff &
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i_diff = i_diff + &
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+ popcnt( xor( iand(inact_bitmask(i,1), xor(key_in(i,1),iand(key_in(i,1),cas_bitmask(i,1,1)))), inact_bitmask(i,1)) ) &
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+ popcnt( xor( iand(inact_bitmask(i,2), xor(key_in(i,2),iand(key_in(i,2),cas_bitmask(i,2,1)))), inact_bitmask(i,2)) ) &
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+ popcnt( iand( iand( xor(key_in(i,1),iand(key_in(i,1),cas_bitmask(i,1,1))), virt_bitmask(i,1) ), virt_bitmask(i,1)) ) &
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@ -4,7 +4,6 @@ subroutine save_casino
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character*(128) :: message
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integer :: getUnitAndOpen, iunit
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integer, allocatable :: itmp(:)
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integer :: n_ao_new
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real, allocatable :: rtmp(:)
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PROVIDE ezfio_filename
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@ -76,8 +75,7 @@ subroutine save_casino
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icount += 2*ao_l(i)+1
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endif
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enddo
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n_ao_new = icount
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write(iunit,*) n_ao_new
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write(iunit,*) icount
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write(iunit,'(A)') 'Number of Gaussian primitives per primitive cell'
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allocate(itmp(ao_num))
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integer :: l
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@ -177,89 +175,6 @@ subroutine save_casino
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write(iunit,'(A)')
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write(iunit,'(A)') 'MULTIDETERMINANT INFORMATION'
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write(iunit,'(A)') '----------------------------'
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write(iunit,'(A)') 'GS'
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write(iunit,'(A)') 'ORBITAL COEFFICIENTS'
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write(iunit,'(A)') '------------------------'
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! Transformation cartesian -> spherical
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double precision :: tf2(6,5), tf3(10,7), tf4(15,9)
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integer :: check2(3,6), check3(3,10), check4(3,15)
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check2(:,1) = (/ 2, 0, 0 /)
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check2(:,2) = (/ 1, 1, 0 /)
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check2(:,3) = (/ 1, 0, 1 /)
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check2(:,4) = (/ 0, 2, 0 /)
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check2(:,5) = (/ 0, 1, 1 /)
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check2(:,6) = (/ 0, 0, 2 /)
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check3(:,1) = (/ 3, 0, 0 /)
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check3(:,2) = (/ 2, 1, 0 /)
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check3(:,3) = (/ 2, 0, 1 /)
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check3(:,4) = (/ 1, 2, 0 /)
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check3(:,5) = (/ 1, 1, 1 /)
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check3(:,6) = (/ 1, 0, 2 /)
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check3(:,7) = (/ 0, 3, 0 /)
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check3(:,8) = (/ 0, 2, 1 /)
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check3(:,9) = (/ 0, 1, 2 /)
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check3(:,10) = (/ 0, 0, 3 /)
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check4(:,1) = (/ 4, 0, 0 /)
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check4(:,2) = (/ 3, 1, 0 /)
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check4(:,3) = (/ 3, 0, 1 /)
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check4(:,4) = (/ 2, 2, 0 /)
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check4(:,5) = (/ 2, 1, 1 /)
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check4(:,6) = (/ 2, 0, 2 /)
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check4(:,7) = (/ 1, 3, 0 /)
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check4(:,8) = (/ 1, 2, 1 /)
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check4(:,9) = (/ 1, 1, 2 /)
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check4(:,10) = (/ 1, 0, 3 /)
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check4(:,11) = (/ 0, 4, 0 /)
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check4(:,12) = (/ 0, 3, 1 /)
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check4(:,13) = (/ 0, 2, 2 /)
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check4(:,14) = (/ 0, 1, 3 /)
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check4(:,15) = (/ 0, 0, 4 /)
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! tf2 = (/
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! -0.5, 0, 0, -0.5, 0, 1.0, &
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! 0, 0, 1.0, 0, 0, 0, &
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! 0, 0, 0, 0, 1.0, 0, &
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! 0.86602540378443864676, 0, 0, -0.86602540378443864676, 0, 0, &
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! 0, 1.0, 0, 0, 0, 0, &
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! /)
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! tf3 = (/
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! 0, 0, -0.67082039324993690892, 0, 0, 0, 0, -0.67082039324993690892, 0, 1.0, &
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! -0.61237243569579452455, 0, 0, -0.27386127875258305673, 0, 1.0954451150103322269, 0, 0, 0, 0, &
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! 0, -0.27386127875258305673, 0, 0, 0, 0, -0.61237243569579452455, 0, 1.0954451150103322269, 0, &
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! 0, 0, 0.86602540378443864676, 0, 0, 0, 0, -0.86602540378443864676, 0, 0, &
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! 0, 0, 0, 0, 1.0, 0, 0, 0, 0, 0, &
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! 0.790569415042094833, 0, 0, -1.0606601717798212866, 0, 0, 0, 0, 0, 0, &
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! 0, 1.0606601717798212866, 0, 0, 0, 0, -0.790569415042094833, 0, 0, 0, &
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! /)
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! tf4 = (/
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! 0.375, 0, 0, 0.21957751641341996535, 0, -0.87831006565367986142, 0, 0, 0, 0, 0.375, 0, -0.87831006565367986142, 0, 1.0, &
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! 0, 0, -0.89642145700079522998, 0, 0, 0, 0, -0.40089186286863657703, 0, 1.19522860933439364, 0, 0, 0, 0, 0, &
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! 0, 0, 0, 0, -0.40089186286863657703, 0, 0, 0, 0, 0, 0, -0.89642145700079522998, 0, 1.19522860933439364, 0, &
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! -0.5590169943749474241, 0, 0, 0, 0, 0.9819805060619657157, 0, 0, 0, 0, 0.5590169943749474241, 0, -0.9819805060619657157, 0, 0, &
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! 0, -0.42257712736425828875, 0, 0, 0, 0, -0.42257712736425828875, 0, 1.1338934190276816816, 0, 0, 0, 0, 0, 0, &
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! 0, 0, 0.790569415042094833, 0, 0, 0, 0, -1.0606601717798212866, 0, 0, 0, 0, 0, 0, 0, &
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! 0, 0, 0, 0, 1.0606601717798212866, 0, 0, 0, 0, 0, 0, -0.790569415042094833, 0, 0, 0, &
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! 0.73950997288745200532, 0, 0, -1.2990381056766579701, 0, 0, 0, 0, 0, 0, 0.73950997288745200532, 0, 0, 0, 0, &
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! 0, 1.1180339887498948482, 0, 0, 0, 0, -1.1180339887498948482, 0, 0, 0, 0, 0, 0, 0, 0, &
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! /)
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!
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allocate(rtmp(ao_num*mo_tot_num))
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l=0
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do i=1,mo_tot_num
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do j=1,ao_num
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l += 1
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rtmp(l) = mo_coef(j,i)
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enddo
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enddo
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write(iunit,'(4(1PE20.13))') rtmp(1:l)
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deallocate(rtmp)
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close(iunit)
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end
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@ -10,6 +10,10 @@ s = H_apply("FCI_PT2")
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s.set_perturbation("epstein_nesbet_2x2")
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print s
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s = H_apply("FCI_no_skip")
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s.set_selection_pt2("epstein_nesbet_2x2")
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s.unset_skip()
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print s
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s = H_apply("FCI_mono")
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s.set_selection_pt2("epstein_nesbet_2x2")
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91
src/Full_CI/full_ci_no_skip.irp.f
Normal file
91
src/Full_CI/full_ci_no_skip.irp.f
Normal file
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@ -0,0 +1,91 @@
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program full_ci
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implicit none
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integer :: i,k
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double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
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integer :: N_st, degree
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N_st = N_states
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allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st))
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character*(64) :: perturbation
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pt2 = 1.d0
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diag_algorithm = "Lapack"
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if (N_det > n_det_max_fci) then
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call diagonalize_CI
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call save_wavefunction
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psi_det = psi_det_sorted
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psi_coef = psi_coef_sorted
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N_det = n_det_max_fci
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soft_touch N_det psi_det psi_coef
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call diagonalize_CI
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call save_wavefunction
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print *, 'N_det = ', N_det
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print *, 'N_states = ', N_states
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print *, 'PT2 = ', pt2
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print *, 'E = ', CI_energy
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print *, 'E+PT2 = ', CI_energy+pt2
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print *, '-----'
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endif
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double precision :: i_H_psi_array(N_states),diag_H_mat_elem,h,i_O1_psi_array(N_states)
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if(read_wf)then
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call i_H_psi(psi_det(1,1,N_det),psi_det,psi_coef,N_int,N_det,psi_det_size,N_states,i_H_psi_array)
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h = diag_H_mat_elem(psi_det(1,1,N_det),N_int)
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selection_criterion = dabs(psi_coef(N_det,1) * (i_H_psi_array(1) - h * psi_coef(N_det,1))) * 0.1d0
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soft_touch selection_criterion
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endif
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integer :: n_det_before
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print*,'Beginning the selection ...'
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do while (N_det < n_det_max_fci.and.maxval(abs(pt2(1:N_st))) > pt2_max)
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n_det_before = N_det
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call H_apply_FCI_no_skip(pt2, norm_pert, H_pert_diag, N_st)
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PROVIDE psi_coef
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PROVIDE psi_det
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PROVIDE psi_det_sorted
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if (N_det > n_det_max_fci) then
|
||||
psi_det = psi_det_sorted
|
||||
psi_coef = psi_coef_sorted
|
||||
N_det = n_det_max_fci
|
||||
soft_touch N_det psi_det psi_coef
|
||||
endif
|
||||
call diagonalize_CI
|
||||
call save_wavefunction
|
||||
if(n_det_before == N_det)then
|
||||
selection_criterion = selection_criterion * 0.5d0
|
||||
endif
|
||||
print *, 'N_det = ', N_det
|
||||
print *, 'N_states = ', N_states
|
||||
print *, 'PT2 = ', pt2
|
||||
print *, 'E = ', CI_energy
|
||||
print *, 'E+PT2 = ', CI_energy+pt2
|
||||
print *, '-----'
|
||||
call ezfio_set_full_ci_energy(CI_energy)
|
||||
if (abort_all) then
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
N_det = min(n_det_max_fci,N_det)
|
||||
touch N_det psi_det psi_coef
|
||||
call diagonalize_CI
|
||||
if(do_pt2_end)then
|
||||
print*,'Last iteration only to compute the PT2'
|
||||
threshold_selectors = 1.d0
|
||||
threshold_generators = 0.999d0
|
||||
call H_apply_FCI_PT2(pt2, norm_pert, H_pert_diag, N_st)
|
||||
|
||||
print *, 'Final step'
|
||||
print *, 'N_det = ', N_det
|
||||
print *, 'N_states = ', N_states
|
||||
print *, 'PT2 = ', pt2
|
||||
print *, 'E = ', CI_energy
|
||||
print *, 'E+PT2 = ', CI_energy+pt2
|
||||
print *, '-----'
|
||||
call ezfio_set_full_ci_energy_pt2(CI_energy+pt2)
|
||||
endif
|
||||
call save_wavefunction
|
||||
deallocate(pt2,norm_pert)
|
||||
end
|
||||
|
|
@ -132,7 +132,7 @@
|
|||
! <fortran>
|
||||
double precision function gammp(a,x)
|
||||
implicit double precision (a-h,o-z)
|
||||
if(x.lt.0..or.a.le.0.)stop 'error in gammp'
|
||||
if(x.lt.0..or.a.le.0.)pause
|
||||
if(x.lt.a+1.)then
|
||||
call gser(gammp,a,x,gln)
|
||||
else
|
||||
|
|
@ -169,7 +169,7 @@
|
|||
parameter (itmax=100,eps=3.e-7)
|
||||
gln=gammln(a)
|
||||
if(x.le.0.)then
|
||||
if(x.lt.0.) stop 'error in gser'
|
||||
if(x.lt.0.)pause
|
||||
gamser=0.
|
||||
return
|
||||
endif
|
||||
|
|
@ -182,7 +182,7 @@
|
|||
sum=sum+del
|
||||
if(abs(del).lt.abs(sum)*eps)go to 1
|
||||
11 continue
|
||||
stop 'a too large, itmax too small'
|
||||
pause 'a too large, itmax too small'
|
||||
1 gamser=sum*exp(-x+a*log(x)-gln)
|
||||
return
|
||||
end
|
||||
|
|
@ -233,7 +233,7 @@
|
|||
gold=g
|
||||
endif
|
||||
11 continue
|
||||
stop 'a too large, itmax too small'
|
||||
pause 'a too large, itmax too small'
|
||||
1 gammcf=exp(-x+a*log(x)-gln)*g
|
||||
return
|
||||
end
|
||||
|
|
|
|||
|
|
@ -17,13 +17,16 @@ BEGIN_PROVIDER [ logical, abort_here ]
|
|||
END_PROVIDER
|
||||
|
||||
subroutine trap_signals
|
||||
use ifport
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! What to do when a signal is caught. Here, trap Ctrl-C and call the control_C subroutine.
|
||||
END_DOC
|
||||
integer, external :: catch_signal
|
||||
integer :: err, flag
|
||||
integer, parameter :: sigusr2 = 12
|
||||
call signal (sigusr2, catch_signal)
|
||||
flag = -1
|
||||
err = signal (sigusr2, catch_signal, flag)
|
||||
end subroutine trap_signals
|
||||
|
||||
integer function catch_signal(signum)
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user