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Fixed Schwartz and added banned-excitations
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@ -4,8 +4,8 @@ type units =
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| Angstrom
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;;
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let angstrom_to_bohr = 1. /. 0.52917721092
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let bohr_to_angstrom = 0.52917721092
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let angstrom_to_bohr = 1. /. 0.52917721067121
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let bohr_to_angstrom = 0.52917721067121
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;;
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@ -436,7 +436,7 @@ BEGIN_PROVIDER [ double precision, ao_two_e_integral_schwartz,(ao_num,ao_num) ]
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!$OMP SCHEDULE(dynamic)
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do i=1,ao_num
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do k=1,i
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ao_two_e_integral_schwartz(i,k) = dsqrt(ao_two_e_integral(i,k,i,k))
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ao_two_e_integral_schwartz(i,k) = dsqrt(ao_two_e_integral(i,i,k,k))
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ao_two_e_integral_schwartz(k,i) = ao_two_e_integral_schwartz(i,k)
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enddo
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enddo
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@ -143,24 +143,6 @@ BEGIN_PROVIDER [ double precision, selection_weight, (N_states) ]
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END_PROVIDER
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BEGIN_PROVIDER [ logical, banned_excitation, (mo_num,mo_num) ]
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implicit none
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BEGIN_DOC
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! If true, the excitation is banned in the selection. Useful with local MOs.
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END_DOC
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banned_excitation = .False.
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integer :: i,j
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double precision :: buffer(mo_num)
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do j=1,mo_num
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call get_mo_two_e_integrals_exch_ii(j,j,mo_num,buffer,mo_integrals_map)
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buffer = dabs(buffer)
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do i=1,mo_num
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banned_excitation(i,j) = buffer(i) < 1.d-15
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enddo
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enddo
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END_PROVIDER
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subroutine get_mask_phase(det1, pm, Nint)
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use bitmasks
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implicit none
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@ -99,6 +99,10 @@ double precision function get_two_e_integral(i,j,k,l,map)
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type(map_type), intent(inout) :: map
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real(integral_kind) :: tmp
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PROVIDE mo_two_e_integrals_in_map mo_integrals_cache
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if (banned_excitation(i,k) .or. banned_excitation(j,l)) then
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get_two_e_integral = 0.d0
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return
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endif
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ii = l-mo_integrals_cache_min
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ii = ior(ii, k-mo_integrals_cache_min)
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ii = ior(ii, j-mo_integrals_cache_min)
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@ -159,6 +163,11 @@ subroutine get_mo_two_e_integrals(j,k,l,sze,out_val,map)
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! return
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!DEBUG
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out_val(1:sze) = 0.d0
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if (banned_excitation(j,l)) then
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return
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endif
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ii0 = l-mo_integrals_cache_min
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ii0 = ior(ii0, k-mo_integrals_cache_min)
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ii0 = ior(ii0, j-mo_integrals_cache_min)
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@ -172,6 +181,7 @@ subroutine get_mo_two_e_integrals(j,k,l,sze,out_val,map)
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q = q+shiftr(s*s-s,1)
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do i=1,sze
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if (banned_excitation(i,k)) cycle
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ii = ior(ii0, i-mo_integrals_cache_min)
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if (iand(ii, -128) == 0) then
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ii_8 = ior( shiftl(ii0_8,7), int(i,8)-mo_integrals_cache_min_8)
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@ -272,6 +282,29 @@ subroutine get_mo_two_e_integrals_exch_ii(k,l,sze,out_val,map)
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end
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BEGIN_PROVIDER [ logical, banned_excitation, (mo_num,mo_num) ]
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implicit none
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use map_module
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BEGIN_DOC
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! If true, the excitation is banned in the selection. Useful with local MOs.
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END_DOC
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banned_excitation = .False.
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integer :: i,j
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integer(key_kind) :: idx
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double precision :: tmp
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! double precision :: buffer(mo_num)
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do j=1,mo_num
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do i=1,j-1
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call two_e_integrals_index(i,j,j,i,idx)
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!DIR$ FORCEINLINE
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call map_get(mo_integrals_map,idx,tmp)
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banned_excitation(i,j) = dabs(tmp) < 1.d-15
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banned_excitation(j,i) = banned_excitation(i,j)
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enddo
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enddo
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END_PROVIDER
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integer*8 function get_mo_map_size()
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implicit none
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