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https://github.com/LCPQ/quantum_package
synced 2024-12-22 20:35:19 +01:00
Repaired QP
This commit is contained in:
parent
72eb7905bb
commit
cfb1aac932
@ -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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@ -4,6 +4,7 @@ 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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@ -75,7 +76,8 @@ 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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write(iunit,*) icount
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n_ao_new = icount
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write(iunit,*) n_ao_new
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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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@ -175,6 +177,89 @@ 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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@ -132,7 +132,7 @@
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! <fortran>
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double precision function gammp(a,x)
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implicit double precision (a-h,o-z)
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if(x.lt.0..or.a.le.0.)pause
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if(x.lt.0..or.a.le.0.)stop 'error in gammp'
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if(x.lt.a+1.)then
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call gser(gammp,a,x,gln)
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else
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@ -169,7 +169,7 @@
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parameter (itmax=100,eps=3.e-7)
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gln=gammln(a)
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if(x.le.0.)then
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if(x.lt.0.)pause
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if(x.lt.0.) stop 'error in gser'
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gamser=0.
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return
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endif
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@ -182,7 +182,7 @@
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sum=sum+del
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if(abs(del).lt.abs(sum)*eps)go to 1
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11 continue
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pause 'a too large, itmax too small'
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stop 'a too large, itmax too small'
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1 gamser=sum*exp(-x+a*log(x)-gln)
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return
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end
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@ -233,7 +233,7 @@
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gold=g
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endif
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11 continue
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pause 'a too large, itmax too small'
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stop 'a too large, itmax too small'
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1 gammcf=exp(-x+a*log(x)-gln)*g
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return
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end
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@ -17,16 +17,13 @@ BEGIN_PROVIDER [ logical, abort_here ]
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END_PROVIDER
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subroutine trap_signals
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use ifport
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implicit none
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BEGIN_DOC
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! What to do when a signal is caught. Here, trap Ctrl-C and call the control_C subroutine.
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END_DOC
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integer, external :: catch_signal
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integer :: err, flag
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integer, parameter :: sigusr2 = 12
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flag = -1
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err = signal (sigusr2, catch_signal, flag)
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call signal (sigusr2, catch_signal)
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end subroutine trap_signals
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integer function catch_signal(signum)
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