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minor fix

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This commit is contained in:
Kevin Gasperich 2023-06-28 18:34:34 -05:00
parent 56d5843210
commit b593352c0f
1 changed files with 5 additions and 8 deletions
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13
src/bitmask/bitmasks_ormas.irp.f
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@ -1,8 +1,6 @@
use bitmasks use bitmasks
BEGIN_PROVIDER [integer, ormas_mstart, (ormas_n_space) ] BEGIN_PROVIDER [integer, ormas_mstart, (ormas_n_space) ]
implicit none
call
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! first orbital idx in each active space ! first orbital idx in each active space
@ -43,8 +41,6 @@ BEGIN_PROVIDER [integer, ormas_mstart, (ormas_n_space) ]
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [integer, ormas_min_e, (ormas_n_space) ] BEGIN_PROVIDER [integer, ormas_min_e, (ormas_n_space) ]
implicit none
call
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! min nelec in each active space ! min nelec in each active space
@ -83,8 +79,6 @@ BEGIN_PROVIDER [integer, ormas_min_e, (ormas_n_space) ]
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [integer, ormas_max_e, (ormas_n_space) ] BEGIN_PROVIDER [integer, ormas_max_e, (ormas_n_space) ]
implicit none
call
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! max nelec in each active space ! max nelec in each active space
@ -128,13 +122,14 @@ END_PROVIDER
BEGIN_DOC BEGIN_DOC
! number of orbitals in each ormas space ! number of orbitals in each ormas space
END_DOC END_DOC
integer :: i
ormas_n_orb = 0 ormas_n_orb = 0
ormas_n_orb(ormas_n_space) = mo_num + 1 - ormas_mstart(ormas_n_space) ormas_n_orb(ormas_n_space) = mo_num + 1 - ormas_mstart(ormas_n_space)
do i = ormas_n_space-1, 1, -1 do i = ormas_n_space-1, 1, -1
ormas_n_orb(i) = ormas_mstart(i+1) - ormas_mstart(i) ormas_n_orb(i) = ormas_mstart(i+1) - ormas_mstart(i)
ASSERT (ormas_n_orb(i).ge.1) ASSERT (ormas_n_orb(i).ge.1)
enddo enddo
ormas_max_n_orb = max(ormas_n_orb) ormas_max_n_orb = maxval(ormas_n_orb)
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ integer, ormas_list_orb, (ormas_max_n_orb, ormas_n_space) ] BEGIN_PROVIDER [ integer, ormas_list_orb, (ormas_max_n_orb, ormas_n_space) ]
@ -142,6 +137,7 @@ BEGIN_PROVIDER [ integer, ormas_list_orb, (ormas_max_n_orb, ormas_n_space) ]
BEGIN_DOC BEGIN_DOC
! list of orbitals in each ormas space ! list of orbitals in each ormas space
END_DOC END_DOC
integer :: i,j,k
ormas_list_orb = 0 ormas_list_orb = 0
i = 1 i = 1
do j = 1, ormas_n_space do j = 1, ormas_n_space
@ -157,6 +153,7 @@ BEGIN_PROVIDER [ integer(bit_kind), ormas_bitmask, (N_int, ormas_n_space) ]
BEGIN_DOC BEGIN_DOC
! bitmask for each ormas space ! bitmask for each ormas space
END_DOC END_DOC
integer :: j
ormas_bitmask = 0_bit_kind ormas_bitmask = 0_bit_kind
do j = 1, ormas_n_space do j = 1, ormas_n_space
call list_to_bitstring(ormas_bitmask(1,j), ormas_list_orb(:,j), ormas_n_orb(j), N_int) call list_to_bitstring(ormas_bitmask(1,j), ormas_list_orb(:,j), ormas_n_orb(j), N_int)
@ -202,7 +199,7 @@ logical function det_allowed_ormas(key_in)
occ += popcnt(iand(ormas_bitmask(i,ispace),key_in(i,ispin))) occ += popcnt(iand(ormas_bitmask(i,ispace),key_in(i,ispin)))
enddo enddo
enddo enddo
if ((occ.lt.ormas_min_e(ispace)).or.(occ.gt.ormas_max_e(ispace)) return if ((occ.lt.ormas_min_e(ispace)).or.(occ.gt.ormas_max_e(ispace))) return
enddo enddo
det_allowed_ormas = .True. det_allowed_ormas = .True.
end end