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Renamed variables with too long names
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@ -239,3 +239,9 @@ qp_name write_ao_integrals --rename=write_ao_two_e_integrals
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qp_name write_mo_integrals_erf -r write_mo_two_e_integrals_erf
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qp_name write_mo_integrals --rename="write_mo_two_e_integrals"
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qp_name write_mo_integrals --rename=write_mo_two_e_integrals
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qp_name ao_ortho_canonical_coef_inv_complex -r ao_ortho_cano_coef_inv_cplx
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qp_name fock_operator_closed_shell_ref_bitmask -r fock_op_cshell_ref_bitmask
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qp_name fock_operator_closed_shell_ref_bitmask_complex -r fock_op_cshell_ref_bitmask_cplx
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qp_name ao_ortho_canonical_coef_inv -r ao_ortho_cano_coef_inv
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qp_name ao_ortho_cano_to_ao_complex -r ao_ortho_cano_to_ao_cplx
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qp_name ao_ortho_lowdin_nucl_elec_integrals_complex -r ao_ortho_lowdin_n_e_ints_cplx
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@ -84,13 +84,13 @@ END_PROVIDER
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BEGIN_PROVIDER [ double precision, ao_ortho_canonical_coef_inv, (ao_num,ao_num)]
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BEGIN_PROVIDER [ double precision, ao_ortho_cano_coef_inv, (ao_num,ao_num)]
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implicit none
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BEGIN_DOC
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! ao_ortho_canonical_coef^(-1)
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END_DOC
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call get_inverse(ao_ortho_canonical_coef,size(ao_ortho_canonical_coef,1),&
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ao_num, ao_ortho_canonical_coef_inv, size(ao_ortho_canonical_coef_inv,1))
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ao_num, ao_ortho_cano_coef_inv, size(ao_ortho_cano_coef_inv,1))
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, ao_ortho_canonical_coef, (ao_num,ao_num)]
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@ -34,13 +34,13 @@ END_PROVIDER
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BEGIN_PROVIDER [ complex*16, ao_ortho_canonical_coef_inv_complex, (ao_num,ao_num)]
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BEGIN_PROVIDER [ complex*16, ao_ortho_cano_coef_inv_cplx, (ao_num,ao_num)]
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implicit none
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BEGIN_DOC
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! ao_ortho_canonical_coef_complex^(-1)
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END_DOC
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call get_inverse_complex(ao_ortho_canonical_coef_complex,size(ao_ortho_canonical_coef_complex,1),&
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ao_num, ao_ortho_canonical_coef_inv_complex, size(ao_ortho_canonical_coef_inv_complex,1))
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ao_num, ao_ortho_cano_coef_inv_cplx, size(ao_ortho_cano_coef_inv_cplx,1))
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END_PROVIDER
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BEGIN_PROVIDER [ complex*16, ao_ortho_canonical_coef_complex, (ao_num,ao_num)]
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@ -19,7 +19,7 @@ BEGIN_PROVIDER [integer(bit_kind), ref_closed_shell_bitmask, (N_int,2)]
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END_PROVIDER
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BEGIN_PROVIDER [double precision, fock_operator_closed_shell_ref_bitmask, (mo_num, mo_num) ]
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BEGIN_PROVIDER [double precision, fock_op_cshell_ref_bitmask, (mo_num, mo_num) ]
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implicit none
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integer :: i0,j0,i,j,k0,k
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integer :: n_occ_ab(2)
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@ -52,8 +52,8 @@ BEGIN_PROVIDER [double precision, fock_operator_closed_shell_ref_bitmask, (mo_nu
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k = occ(k0,1)
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accu += 2.d0 * array_coulomb(k) - array_exchange(k)
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enddo
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fock_operator_closed_shell_ref_bitmask(i,j) = accu + mo_one_e_integrals(i,j)
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fock_operator_closed_shell_ref_bitmask(j,i) = accu + mo_one_e_integrals(i,j)
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fock_op_cshell_ref_bitmask(i,j) = accu + mo_one_e_integrals(i,j)
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fock_op_cshell_ref_bitmask(j,i) = accu + mo_one_e_integrals(i,j)
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enddo
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enddo
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@ -69,8 +69,8 @@ BEGIN_PROVIDER [double precision, fock_operator_closed_shell_ref_bitmask, (mo_nu
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k = occ(k0,1)
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accu += 2.d0 * array_coulomb(k) - array_exchange(k)
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enddo
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fock_operator_closed_shell_ref_bitmask(i,j) = accu+ mo_one_e_integrals(i,j)
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fock_operator_closed_shell_ref_bitmask(j,i) = accu+ mo_one_e_integrals(i,j)
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fock_op_cshell_ref_bitmask(i,j) = accu+ mo_one_e_integrals(i,j)
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fock_op_cshell_ref_bitmask(j,i) = accu+ mo_one_e_integrals(i,j)
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enddo
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enddo
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@ -86,8 +86,8 @@ BEGIN_PROVIDER [double precision, fock_operator_closed_shell_ref_bitmask, (mo_nu
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k = occ(k0,1)
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accu += 2.d0 * array_coulomb(k) - array_exchange(k)
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enddo
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fock_operator_closed_shell_ref_bitmask(i,j) = accu+ mo_one_e_integrals(i,j)
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fock_operator_closed_shell_ref_bitmask(j,i) = accu+ mo_one_e_integrals(i,j)
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fock_op_cshell_ref_bitmask(i,j) = accu+ mo_one_e_integrals(i,j)
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fock_op_cshell_ref_bitmask(j,i) = accu+ mo_one_e_integrals(i,j)
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enddo
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enddo
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deallocate(array_coulomb,array_exchange)
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@ -123,7 +123,7 @@ subroutine get_single_excitation_from_fock(det_1,det_2,h,p,spin,phase,hij)
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enddo
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call bitstring_to_list_ab(hole, occ_hole, n_occ_ab_hole, N_int)
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call bitstring_to_list_ab(partcl, occ_partcl, n_occ_ab_partcl, N_int)
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hij = fock_operator_closed_shell_ref_bitmask(h,p)
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hij = fock_op_cshell_ref_bitmask(h,p)
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! holes :: direct terms
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do i0 = 1, n_occ_ab_hole(1)
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i = occ_hole(i0,1)
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@ -161,7 +161,7 @@ end
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BEGIN_PROVIDER [complex*16, fock_operator_closed_shell_ref_bitmask_complex, (mo_num, mo_num) ]
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BEGIN_PROVIDER [complex*16, fock_op_cshell_ref_bitmask_cplx, (mo_num, mo_num) ]
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implicit none
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integer :: i0,j0,i,j,k0,k
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integer :: n_occ_ab(2)
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@ -196,9 +196,9 @@ BEGIN_PROVIDER [complex*16, fock_operator_closed_shell_ref_bitmask_complex, (mo_
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k = occ(k0,1)
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accu += 2.d0 * array_coulomb(k) - array_exchange(k)
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enddo
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fock_operator_closed_shell_ref_bitmask_complex(i,j) = accu + mo_one_e_integrals_complex(i,j)
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!fock_operator_closed_shell_ref_bitmask_complex(j,i) = dconjg(accu) + mo_one_e_integrals_complex(j,i)
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fock_operator_closed_shell_ref_bitmask_complex(j,i) = dconjg(fock_operator_closed_shell_ref_bitmask_complex(i,j))
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fock_op_cshell_ref_bitmask_cplx(i,j) = accu + mo_one_e_integrals_complex(i,j)
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!fock_op_cshell_ref_bitmask_cplx(j,i) = dconjg(accu) + mo_one_e_integrals_complex(j,i)
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fock_op_cshell_ref_bitmask_cplx(j,i) = dconjg(fock_op_cshell_ref_bitmask_cplx(i,j))
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enddo
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enddo
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@ -214,8 +214,8 @@ BEGIN_PROVIDER [complex*16, fock_operator_closed_shell_ref_bitmask_complex, (mo_
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k = occ(k0,1)
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accu += 2.d0 * array_coulomb(k) - array_exchange(k)
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enddo
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fock_operator_closed_shell_ref_bitmask_complex(i,j) = accu+ mo_one_e_integrals_complex(i,j)
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fock_operator_closed_shell_ref_bitmask_complex(j,i) = dconjg(accu)+ mo_one_e_integrals_complex(j,i)
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fock_op_cshell_ref_bitmask_cplx(i,j) = accu+ mo_one_e_integrals_complex(i,j)
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fock_op_cshell_ref_bitmask_cplx(j,i) = dconjg(accu)+ mo_one_e_integrals_complex(j,i)
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enddo
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enddo
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@ -231,8 +231,8 @@ BEGIN_PROVIDER [complex*16, fock_operator_closed_shell_ref_bitmask_complex, (mo_
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k = occ(k0,1)
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accu += 2.d0 * array_coulomb(k) - array_exchange(k)
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enddo
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fock_operator_closed_shell_ref_bitmask_complex(i,j) = accu+ mo_one_e_integrals_complex(i,j)
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fock_operator_closed_shell_ref_bitmask_complex(j,i) = dconjg(accu)+ mo_one_e_integrals_complex(j,i)
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fock_op_cshell_ref_bitmask_cplx(i,j) = accu+ mo_one_e_integrals_complex(i,j)
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fock_op_cshell_ref_bitmask_cplx(j,i) = dconjg(accu)+ mo_one_e_integrals_complex(j,i)
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enddo
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enddo
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deallocate(array_coulomb,array_exchange)
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@ -268,7 +268,7 @@ subroutine get_single_excitation_from_fock_complex(det_1,det_2,h,p,spin,phase,hi
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enddo
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call bitstring_to_list_ab(hole, occ_hole, n_occ_ab_hole, N_int)
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call bitstring_to_list_ab(partcl, occ_partcl, n_occ_ab_partcl, N_int)
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hij = fock_operator_closed_shell_ref_bitmask_complex(h,p)
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hij = fock_op_cshell_ref_bitmask_cplx(h,p)
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! holes :: direct terms
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do i0 = 1, n_occ_ab_hole(1)
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i = occ_hole(i0,1)
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@ -101,7 +101,7 @@ BEGIN_PROVIDER [ double precision, mo_coef_in_ao_ortho_basis, (ao_num, mo_num) ]
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! $C^{-1}.C_{mo}$
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END_DOC
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call dgemm('N','N',ao_num,mo_num,ao_num,1.d0, &
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ao_ortho_canonical_coef_inv, size(ao_ortho_canonical_coef_inv,1),&
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ao_ortho_cano_coef_inv, size(ao_ortho_cano_coef_inv,1),&
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mo_coef, size(mo_coef,1), 0.d0, &
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mo_coef_in_ao_ortho_basis, size(mo_coef_in_ao_ortho_basis,1))
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@ -295,13 +295,13 @@ subroutine ao_ortho_cano_to_ao(A_ao,LDA_ao,A,LDA)
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call dgemm('T','N', ao_num, ao_num, ao_num, &
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1.d0, &
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ao_ortho_canonical_coef_inv, size(ao_ortho_canonical_coef_inv,1),&
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ao_ortho_cano_coef_inv, size(ao_ortho_cano_coef_inv,1),&
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A_ao,size(A_ao,1), &
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0.d0, T, size(T,1))
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call dgemm('N','N', ao_num, ao_num, ao_num, 1.d0, &
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T, size(T,1), &
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ao_ortho_canonical_coef_inv,size(ao_ortho_canonical_coef_inv,1),&
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ao_ortho_cano_coef_inv,size(ao_ortho_cano_coef_inv,1),&
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0.d0, A, size(A,1))
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deallocate(T)
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@ -66,7 +66,7 @@ BEGIN_PROVIDER [ complex*16, mo_coef_in_ao_ortho_basis_complex, (ao_num, mo_num)
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! $C^{-1}.C_{mo}$
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END_DOC
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call zgemm('N','N',ao_num,mo_num,ao_num,(1.d0,0.d0), &
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ao_ortho_canonical_coef_inv_complex, size(ao_ortho_canonical_coef_inv_complex,1),&
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ao_ortho_cano_coef_inv_cplx, size(ao_ortho_cano_coef_inv_cplx,1),&
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mo_coef_complex, size(mo_coef_complex,1), (0.d0,0.d0), &
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mo_coef_in_ao_ortho_basis_complex, size(mo_coef_in_ao_ortho_basis_complex,1))
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@ -170,7 +170,7 @@ subroutine ao_to_mo_noconjg_complex(A_ao,LDA_ao,A_mo,LDA_mo)
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end
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subroutine ao_ortho_cano_to_ao_complex(A_ao,LDA_ao,A,LDA)
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subroutine ao_ortho_cano_to_ao_cplx(A_ao,LDA_ao,A,LDA)
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implicit none
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BEGIN_DOC
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! Transform A from the |AO| basis to the orthogonal |AO| basis
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@ -186,13 +186,13 @@ subroutine ao_ortho_cano_to_ao_complex(A_ao,LDA_ao,A,LDA)
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call zgemm('C','N', ao_num, ao_num, ao_num, &
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(1.d0,0.d0), &
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ao_ortho_canonical_coef_inv_complex, size(ao_ortho_canonical_coef_inv_complex,1),&
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ao_ortho_cano_coef_inv_cplx, size(ao_ortho_cano_coef_inv_cplx,1),&
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A_ao,size(A_ao,1), &
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(0.d0,0.d0), T, size(T,1))
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call zgemm('N','N', ao_num, ao_num, ao_num, (1.d0,0.d0), &
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T, size(T,1), &
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ao_ortho_canonical_coef_inv_complex,size(ao_ortho_canonical_coef_inv_complex,1),&
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ao_ortho_cano_coef_inv_cplx,size(ao_ortho_cano_coef_inv_cplx,1),&
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(0.d0,0.d0), A, size(A,1))
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deallocate(T)
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@ -23,7 +23,7 @@ BEGIN_PROVIDER [double precision, ao_ortho_lowdin_nucl_elec_integrals, (mo_num,m
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!$OMP END PARALLEL DO
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END_PROVIDER
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BEGIN_PROVIDER [complex*16, ao_ortho_lowdin_nucl_elec_integrals_complex, (mo_num,mo_num)]
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BEGIN_PROVIDER [complex*16, ao_ortho_lowdin_n_e_ints_cplx, (mo_num,mo_num)]
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implicit none
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integer :: i1,j1,i,j
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complex*16 :: c_i1,c_j1
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@ -32,15 +32,15 @@ BEGIN_PROVIDER [complex*16, ao_ortho_lowdin_nucl_elec_integrals_complex, (mo_num
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!$OMP PARALLEL DO DEFAULT(none) &
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!$OMP PRIVATE(i,j,i1,j1,c_j1,c_i1) &
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!$OMP SHARED(mo_num,ao_num,ao_ortho_lowdin_coef_complex, &
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!$OMP ao_ortho_lowdin_nucl_elec_integrals_complex, ao_integrals_n_e_complex)
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!$OMP ao_ortho_lowdin_n_e_ints_cplx, ao_integrals_n_e_complex)
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do i = 1, mo_num
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do j = 1, mo_num
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do i1 = 1,ao_num
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c_i1 = ao_ortho_lowdin_coef_complex(i1,i)
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do j1 = 1,ao_num
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c_j1 = c_i1*dconjg(ao_ortho_lowdin_coef_complex(j1,j))
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ao_ortho_lowdin_nucl_elec_integrals_complex(j,i) = &
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ao_ortho_lowdin_nucl_elec_integrals_complex(j,i) + &
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ao_ortho_lowdin_n_e_ints_cplx(j,i) = &
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ao_ortho_lowdin_n_e_ints_cplx(j,i) + &
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c_j1 * ao_integrals_n_e_complex(j1,i1)
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enddo
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enddo
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@ -322,7 +322,7 @@ src/ao_one_e_ints/ao_ortho_canonical_complex.irp.f
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depends on ao_cart_to_sphe_coef_complex
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ao_cart_to_sphe_overlap_complex
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similar to real version, but uses ao_overlap_complex instead of ao_overlap
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ao_ortho_canonical_coef_inv_complex
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ao_ortho_cano_coef_inv_cplx
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self-explanatory
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ao_ortho_canonical_coef_complex
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ao_ortho_canonical_num_complex
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@ -413,7 +413,7 @@ src/mo_basis/mos_complex.irp.f
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might cause confusion having both of these?
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maybe should add _noconjg to name of _transp so it's clear that it's just the transpose, and not the adjoint
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subroutine ao_to_mo_complex
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subroutine ao_ortho_cano_to_ao_complex
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subroutine ao_ortho_cano_to_ao_cplx
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src/mo_basis/utils.irp.f
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not modified:
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@ -448,7 +448,7 @@ src/mo_guess/mo_ortho_lowdin_complex.irp.f
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src/mo_guess/pot_mo_ortho_canonical_ints.irp.f
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[complex*16, ao_ortho_canonical_nucl_elec_integrals_complex, (mo_num,mo_num)]
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src/mo_guess/pot_mo_ortho_lowdin_ints.irp.f
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[complex*16, ao_ortho_lowdin_nucl_elec_integrals_complex, (mo_num,mo_num)]
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[complex*16, ao_ortho_lowdin_n_e_ints_cplx, (mo_num,mo_num)]
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#######################
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