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https://github.com/LCPQ/quantum_package
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Cleaning
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@ -12,6 +12,7 @@
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integer :: n1,n2,n3,n4
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integer :: f1,f2,f3,f4,f1234
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PROVIDE has_libint
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! =================== !
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! Loop over the shell !
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! =================== !
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@ -85,7 +86,6 @@
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!Verify with the manu's one
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ref = ao_bielec_integral(bf1,bf2,bf3,bf4)
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if ( (ABS(ABS(ref) - ABS(libint)).GE.1e-6) ) THEN
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print*, bf1,bf2,bf3,bf4
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print*,"r", ref
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@ -94,6 +94,7 @@
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print*,"l/r", libint/ref
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print*,"n", norm
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if ( (ABS(ABS(ref) - ABS(libint)) >= 1.e-6) ) THEN
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call exit(1)
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end if
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@ -4,3 +4,5 @@ work
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save
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empty logical
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libint
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empty logical
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@ -1,30 +1,45 @@
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use libint_module
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BEGIN_PROVIDER [ logical, libint_initialized ]
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implicit none
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BEGIN_DOC
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! if true, libint is initialized
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END_DOC
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call init_libint(trim(ezfio_filename)//char((0)))
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BEGIN_PROVIDER [ logical, has_libint ]
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implicit none
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BEGIN_DOC
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! If true, use libint
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END_DOC
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character :: y
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call getenv('QP_LIBINT', y)
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if (y=='1') then
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has_libint = .True.
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call init_libint(trim(ezfio_filename)//char((0)))
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else
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PROVIDE ezfio_filename
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has_libint = .False.
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ integer, shell_num ]
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implicit none
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BEGIN_DOC
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! Number of shells
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END_DOC
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PROVIDE libint_initialized
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shell_num = get_nb_shell()
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implicit none
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BEGIN_DOC
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! Number of shells
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END_DOC
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if (has_libint) then
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shell_num = get_nb_shell()
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else
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stop 'shell_num not implemented without libint'
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ integer, shell_idx, (2,shell_num) ]
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implicit none
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BEGIN_DOC
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! Contains the 1st and last AO index in each shell
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END_DOC
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PROVIDE libint_initialized
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call map_shell_to_basis_function_interval(2*shell_num,shell_idx)
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implicit none
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BEGIN_DOC
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! Contains the 1st and last AO index in each shell
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END_DOC
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if (has_libint) then
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call map_shell_to_basis_function_interval(2*shell_num,shell_idx)
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else
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stop 'shell_idx not implemented without libint'
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endif
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END_PROVIDER
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