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fix bitmask for kpoint ordered MOs
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@ -78,14 +78,38 @@ BEGIN_PROVIDER [ integer(bit_kind), HF_bitmask, (N_int,2)]
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END_DOC
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END_DOC
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integer :: i,j,n
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integer :: i,j,n
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integer :: occ(elec_alpha_num)
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integer :: occ(elec_alpha_num)
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integer :: occb(elec_beta_num)
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HF_bitmask = 0_bit_kind
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HF_bitmask = 0_bit_kind
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if (is_complex) then
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integer :: kpt,korb
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kpt=1
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korb=1
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do i=1,elec_beta_num
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occ(i) = korb + (kpt-1) * ao_num_per_kpt
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occb(i) = korb + (kpt-1) * ao_num_per_kpt
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kpt += 1
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if (kpt > kpt_num) then
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kpt = 1
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korb += 1
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endif
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enddo
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do i=elec_beta_num+1,elec_alpha_num
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occ(i) = korb + (kpt-1) * ao_num_per_kpt
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kpt += 1
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if (kpt > kpt_num) then
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kpt = 1
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korb += 1
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endif
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enddo
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else
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do i=1,elec_alpha_num
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do i=1,elec_alpha_num
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occ(i) = i
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occ(i) = i
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enddo
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enddo
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endif
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call list_to_bitstring( HF_bitmask(1,1), occ, elec_alpha_num, N_int)
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call list_to_bitstring( HF_bitmask(1,1), occ, elec_alpha_num, N_int)
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! elec_alpha_num <= elec_beta_num, so occ is already OK.
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! elec_alpha_num <= elec_beta_num, so occ is already OK.
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call list_to_bitstring( HF_bitmask(1,2), occ, elec_beta_num, N_int)
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call list_to_bitstring( HF_bitmask(1,2), occb, elec_beta_num, N_int)
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END_PROVIDER
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END_PROVIDER
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@ -80,7 +80,7 @@
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if (dabs(dimag(Fock_matrix_mo_complex(i,i))) .gt. 1.0d-12) then
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if (dabs(dimag(Fock_matrix_mo_complex(i,i))) .gt. 1.0d-12) then
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!stop 'diagonal elements of Fock matrix should be real'
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!stop 'diagonal elements of Fock matrix should be real'
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print *, 'diagonal elements of Fock matrix should be real',i,Fock_matrix_mo_complex(i,i)
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print *, 'diagonal elements of Fock matrix should be real',i,Fock_matrix_mo_complex(i,i)
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stop -1
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!stop -1
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endif
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endif
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enddo
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enddo
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@ -4,11 +4,28 @@ BEGIN_PROVIDER [ complex*16, scf_density_matrix_ao_alpha_complex, (ao_num,ao_num
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! $C.C^t$ over $\alpha$ MOs
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! $C.C^t$ over $\alpha$ MOs
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END_DOC
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END_DOC
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complex*16, allocatable :: mo_coef_alpha_tmp(:,:)
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integer :: occ(N_int*bit_kind_size)
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integer :: na, i
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call bitstring_to_list(hf_bitmask(1,1), occ, na, n_int)
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allocate(mo_coef_alpha_tmp(ao_num,na))
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do i=1,na
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mo_coef_alpha_tmp(:,i) = mo_coef_complex(:,occ(i))
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enddo
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call zgemm('N','C',ao_num,ao_num,elec_alpha_num,(1.d0,0.d0), &
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call zgemm('N','C',ao_num,ao_num,elec_alpha_num,(1.d0,0.d0), &
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mo_coef_complex, size(mo_coef_complex,1), &
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mo_coef_alpha_tmp, size(mo_coef_alpha_tmp,1), &
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mo_coef_complex, size(mo_coef_complex,1), (0.d0,0.d0), &
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mo_coef_alpha_tmp, size(mo_coef_alpha_tmp,1), (0.d0,0.d0), &
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scf_density_matrix_ao_alpha_complex, size(scf_density_matrix_ao_alpha_complex,1))
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scf_density_matrix_ao_alpha_complex, size(scf_density_matrix_ao_alpha_complex,1))
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deallocate(mo_coef_alpha_tmp)
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!call zgemm('N','C',ao_num,ao_num,elec_alpha_num,(1.d0,0.d0), &
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! mo_coef_complex, size(mo_coef_complex,1), &
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! mo_coef_complex, size(mo_coef_complex,1), (0.d0,0.d0), &
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! scf_density_matrix_ao_alpha_complex, size(scf_density_matrix_ao_alpha_complex,1))
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END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [ complex*16, scf_density_matrix_ao_beta_complex, (ao_num,ao_num) ]
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BEGIN_PROVIDER [ complex*16, scf_density_matrix_ao_beta_complex, (ao_num,ao_num) ]
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@ -17,11 +34,28 @@ BEGIN_PROVIDER [ complex*16, scf_density_matrix_ao_beta_complex, (ao_num,ao_num
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! $C.C^t$ over $\beta$ MOs
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! $C.C^t$ over $\beta$ MOs
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END_DOC
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END_DOC
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complex*16, allocatable :: mo_coef_beta_tmp(:,:)
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integer :: occ(N_int*bit_kind_size)
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integer :: nb, i
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call bitstring_to_list(hf_bitmask(1,2), occ, nb, n_int)
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allocate(mo_coef_beta_tmp(ao_num,nb))
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do i=1,nb
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mo_coef_beta_tmp(:,i) = mo_coef_complex(:,occ(i))
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enddo
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call zgemm('N','C',ao_num,ao_num,elec_beta_num,(1.d0,0.d0), &
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call zgemm('N','C',ao_num,ao_num,elec_beta_num,(1.d0,0.d0), &
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mo_coef_complex, size(mo_coef_complex,1), &
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mo_coef_beta_tmp, size(mo_coef_beta_tmp,1), &
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mo_coef_complex, size(mo_coef_complex,1), (0.d0,0.d0), &
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mo_coef_beta_tmp, size(mo_coef_beta_tmp,1), (0.d0,0.d0), &
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scf_density_matrix_ao_beta_complex, size(scf_density_matrix_ao_beta_complex,1))
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scf_density_matrix_ao_beta_complex, size(scf_density_matrix_ao_beta_complex,1))
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deallocate(mo_coef_beta_tmp)
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!call zgemm('N','C',ao_num,ao_num,elec_beta_num,(1.d0,0.d0), &
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! mo_coef_complex, size(mo_coef_complex,1), &
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! mo_coef_complex, size(mo_coef_complex,1), (0.d0,0.d0), &
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! scf_density_matrix_ao_beta_complex, size(scf_density_matrix_ao_beta_complex,1))
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END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [ complex*16, scf_density_matrix_ao_complex, (ao_num,ao_num) ]
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BEGIN_PROVIDER [ complex*16, scf_density_matrix_ao_complex, (ao_num,ao_num) ]
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