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https://github.com/LCPQ/quantum_package
synced 2024-06-25 14:42:15 +02:00
Removed integer*2
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1d6593a288
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11aeaa91c7
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@ -21,7 +21,7 @@ subroutine run
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allocate (pt2(N_states))
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pt2 = 0.d0
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E_CI_before = pt2_E0_denominator(1)
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E_CI_before = pt2_E0_denominator(1) + nuclear_repulsion
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threshold_selectors = 1.d0
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threshold_generators = 1d0
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relative_error = 1.d-3
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@ -351,11 +351,11 @@ logical function is_generable(det1, det2, Nint)
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integer, intent(in) :: Nint
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integer(bit_kind) :: det1(Nint, 2), det2(Nint, 2)
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integer :: degree, f, exc(0:2, 2, 2), t
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integer*2 :: h1, h2, p1, p2, s1, s2
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integer :: h1, h2, p1, p2, s1, s2
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integer, external :: searchExc
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logical, external :: excEq
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double precision :: phase
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integer*2 :: tmp_array(4)
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integer :: tmp_array(4)
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is_generable = .false.
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call get_excitation(det1, det2, exc, degree, phase, Nint)
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@ -366,7 +366,7 @@ logical function is_generable(det1, det2, Nint)
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end if
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if(degree > 2) stop "?22??"
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call decode_exc_int2(exc,degree,h1,p1,h2,p2,s1,s2)
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call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
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if(degree == 1) then
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h2 = h1
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@ -454,7 +454,7 @@ integer function searchExc(excs, exc, n)
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use bitmasks
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integer, intent(in) :: n
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integer*2,intent(in) :: excs(4,n), exc(4)
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integer,intent(in) :: excs(4,n), exc(4)
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integer :: l, h, c
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integer, external :: excCmp
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logical, external :: excEq
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@ -519,8 +519,8 @@ subroutine sort_exc(key, N_key)
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integer, intent(in) :: N_key
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integer*2,intent(inout) :: key(4,N_key)
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integer*2 :: tmp(4)
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integer,intent(inout) :: key(4,N_key)
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integer :: tmp(4)
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integer :: i,ni
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@ -542,7 +542,7 @@ end subroutine
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logical function exc_inf(exc1, exc2)
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implicit none
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integer*2,intent(in) :: exc1(4), exc2(4)
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integer,intent(in) :: exc1(4), exc2(4)
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integer :: i
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exc_inf = .false.
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do i=1,4
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@ -564,9 +564,9 @@ subroutine tamise_exc(key, no, n, N_key)
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! Uncodumented : TODO
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END_DOC
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integer,intent(in) :: no, n, N_key
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integer*2,intent(inout) :: key(4, N_key)
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integer,intent(inout) :: key(4, N_key)
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integer :: k,j
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integer*2 :: tmp(4)
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integer :: tmp(4)
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logical :: exc_inf
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integer :: ni
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@ -595,8 +595,9 @@ end subroutine
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subroutine dec_exc(exc, h1, h2, p1, p2)
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implicit none
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integer :: exc(0:2,2,2), s1, s2, degree
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integer*2, intent(out) :: h1, h2, p1, p2
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integer, intent(in) :: exc(0:2,2,2)
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integer, intent(out) :: h1, h2, p1, p2
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integer :: degree, s1, s2
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degree = exc(0,1,1) + exc(0,1,2)
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@ -607,7 +608,7 @@ subroutine dec_exc(exc, h1, h2, p1, p2)
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if(degree == 0) return
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call decode_exc_int2(exc, degree, h1, p1, h2, p2, s1, s2)
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call decode_exc(exc, degree, h1, p1, h2, p2, s1, s2)
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h1 += mo_tot_num * (s1-1)
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p1 += mo_tot_num * (s1-1)
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@ -639,7 +640,7 @@ end subroutine
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&BEGIN_PROVIDER [ integer, N_ex_exists ]
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implicit none
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integer :: exc(0:2, 2, 2), degree, n, on, s, l, i
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integer*2 :: h1, h2, p1, p2
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integer :: h1, h2, p1, p2
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double precision :: phase
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logical,allocatable :: hh(:,:) , pp(:,:)
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@ -977,11 +978,11 @@ double precision function get_dij(det1, det2, s, Nint)
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integer, intent(in) :: s, Nint
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integer(bit_kind) :: det1(Nint, 2), det2(Nint, 2)
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integer :: degree, f, exc(0:2, 2, 2), t
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integer*2 :: h1, h2, p1, p2, s1, s2
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integer :: h1, h2, p1, p2, s1, s2
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integer, external :: searchExc
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logical, external :: excEq
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double precision :: phase
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integer*2 :: tmp_array(4)
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integer :: tmp_array(4)
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get_dij = 0d0
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call get_excitation(det1, det2, exc, degree, phase, Nint)
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@ -990,7 +991,7 @@ double precision function get_dij(det1, det2, s, Nint)
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stop "get_dij"
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end if
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call decode_exc_int2(exc,degree,h1,p1,h2,p2,s1,s2)
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call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
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if(degree == 1) then
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h2 = h1
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@ -1023,8 +1024,8 @@ double precision function get_dij(det1, det2, s, Nint)
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end function
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BEGIN_PROVIDER [ integer*2, hh_exists, (4, N_hh_exists) ]
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&BEGIN_PROVIDER [ integer*2, pp_exists, (4, N_pp_exists) ]
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BEGIN_PROVIDER [ integer, hh_exists, (4, N_hh_exists) ]
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&BEGIN_PROVIDER [ integer, pp_exists, (4, N_pp_exists) ]
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&BEGIN_PROVIDER [ integer, hh_shortcut, (0:N_hh_exists + 1) ]
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&BEGIN_PROVIDER [ integer, hh_nex ]
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implicit none
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@ -1039,9 +1040,9 @@ end function
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! hh_nex : Total number of excitation operators
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!
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END_DOC
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integer*2,allocatable :: num(:,:)
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integer,allocatable :: num(:,:)
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integer :: exc(0:2, 2, 2), degree, n, on, s, l, i
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integer*2 :: h1, h2, p1, p2
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integer :: h1, h2, p1, p2
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double precision :: phase
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logical, external :: excEq
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@ -1067,19 +1068,19 @@ end function
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hh_shortcut(0) = 1
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hh_shortcut(1) = 1
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hh_exists(:,1) = (/1_2, num(1,1), 1_2, num(2,1)/)
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pp_exists(:,1) = (/1_2, num(3,1), 1_2, num(4,1)/)
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hh_exists(:,1) = (/1, num(1,1), 1, num(2,1)/)
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pp_exists(:,1) = (/1, num(3,1), 1, num(4,1)/)
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s = 1
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do i=2,n
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if(.not. excEq(num(1,i), num(1,s))) then
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s += 1
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num(:, s) = num(:, i)
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pp_exists(:,s) = (/1_2, num(3,s), 1_2, num(4,s)/)
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pp_exists(:,s) = (/1, num(3,s), 1, num(4,s)/)
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if(hh_exists(2, hh_shortcut(0)) /= num(1,s) .or. &
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hh_exists(4, hh_shortcut(0)) /= num(2,s)) then
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hh_shortcut(0) += 1
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hh_shortcut(hh_shortcut(0)) = s
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hh_exists(:,hh_shortcut(0)) = (/1_2, num(1,s), 1_2, num(2,s)/)
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hh_exists(:,hh_shortcut(0)) = (/1, num(1,s), 1, num(2,s)/)
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end if
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end if
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end do
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@ -1127,7 +1128,7 @@ END_PROVIDER
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logical function excEq(exc1, exc2)
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implicit none
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integer*2, intent(in) :: exc1(4), exc2(4)
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integer, intent(in) :: exc1(4), exc2(4)
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integer :: i
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excEq = .false.
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do i=1, 4
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@ -1139,7 +1140,7 @@ end function
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integer function excCmp(exc1, exc2)
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implicit none
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integer*2, intent(in) :: exc1(4), exc2(4)
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integer, intent(in) :: exc1(4), exc2(4)
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integer :: i
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excCmp = 0
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do i=1, 4
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@ -1158,8 +1159,8 @@ subroutine apply_hole_local(det, exc, res, ok, Nint)
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use bitmasks
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implicit none
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integer, intent(in) :: Nint
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integer*2, intent(in) :: exc(4)
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integer*2 :: s1, s2, h1, h2
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integer, intent(in) :: exc(4)
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integer :: s1, s2, h1, h2
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integer(bit_kind),intent(in) :: det(Nint, 2)
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integer(bit_kind),intent(out) :: res(Nint, 2)
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logical, intent(out) :: ok
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@ -1195,8 +1196,8 @@ subroutine apply_particle_local(det, exc, res, ok, Nint)
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use bitmasks
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implicit none
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integer, intent(in) :: Nint
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integer*2, intent(in) :: exc(4)
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integer*2 :: s1, s2, p1, p2
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integer, intent(in) :: exc(4)
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integer :: s1, s2, p1, p2
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integer(bit_kind),intent(in) :: det(Nint, 2)
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integer(bit_kind),intent(out) :: res(Nint, 2)
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logical, intent(out) :: ok
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@ -166,72 +166,6 @@ subroutine decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
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end
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subroutine decode_exc_int2(exc,degree,h1,p1,h2,p2,s1,s2)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Decodes the exc arrays returned by get_excitation.
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! h1,h2 : Holes
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! p1,p2 : Particles
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! s1,s2 : Spins (1:alpha, 2:beta)
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! degree : Degree of excitation
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END_DOC
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integer, intent(in) :: exc(0:2,2,2),degree
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integer*2, intent(out) :: h1,h2,p1,p2,s1,s2
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ASSERT (degree > 0)
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ASSERT (degree < 3)
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select case(degree)
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case(2)
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if (exc(0,1,1) == 2) then
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h1 = int(exc(1,1,1),2)
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h2 = int(exc(2,1,1),2)
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p1 = int(exc(1,2,1),2)
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p2 = int(exc(2,2,1),2)
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s1 = 1_2
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s2 = 1_2
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else if (exc(0,1,2) == 2) then
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h1 = int(exc(1,1,2),2)
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h2 = int(exc(2,1,2),2)
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p1 = int(exc(1,2,2),2)
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p2 = int(exc(2,2,2),2)
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s1 = 2_2
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s2 = 2_2
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else
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h1 = int(exc(1,1,1),2)
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h2 = int(exc(1,1,2),2)
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p1 = int(exc(1,2,1),2)
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p2 = int(exc(1,2,2),2)
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s1 = 1_2
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s2 = 2_2
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endif
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case(1)
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if (exc(0,1,1) == 1) then
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h1 = int(exc(1,1,1),2)
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h2 = 0_2
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p1 = int(exc(1,2,1),2)
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p2 = 0_2
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s1 = 1_2
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s2 = 0_2
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else
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h1 = int(exc(1,1,2),2)
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h2 = 0_2
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p1 = int(exc(1,2,2),2)
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p2 = 0_2
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s1 = 2_2
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s2 = 0_2
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endif
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case(0)
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h1 = 0_2
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p1 = 0_2
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h2 = 0_2
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p2 = 0_2
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s1 = 0_2
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s2 = 0_2
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end select
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end
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subroutine get_double_excitation(det1,det2,exc,phase,Nint)
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use bitmasks
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implicit none
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@ -42,7 +42,7 @@
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9;;
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END_TEMPLATE
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case default
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stop 'Error in ao_cart_to_sphe'
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stop 'Error in ao_cart_to_sphe : angular momentum too high'
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end select
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enddo
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