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49e9488f62
* fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison
34 lines
867 B
Fortran
34 lines
867 B
Fortran
BEGIN_PROVIDER [ character*(32), DFT_TYPE]
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implicit none
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BEGIN_DOC
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! defines the type of DFT applied: LDA, GGA etc ...
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END_DOC
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logical :: is_lda
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if(correlation_functional.eq."None")then
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is_lda = (index(exchange_functional,"LDA") .ne. 0)
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else if(exchange_functional.eq."None")then
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is_lda = (index(correlation_functional,"LDA") .ne. 0)
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else
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is_lda = (index(correlation_functional,"LDA") .ne. 0) .and. (index(exchange_functional,"LDA") .ne. 0)
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endif
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if(is_lda)then
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DFT_TYPE = "LDA"
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else
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DFT_TYPE = "GGA"
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ logical, same_xc_func ]
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BEGIN_DOC
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! true if the exchange and correlation functionals are the same
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END_DOC
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implicit none
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if(trim(correlation_functional).eq.trim(exchange_functional))then
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same_xc_func = .True.
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else
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same_xc_func = .False.
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endif
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END_PROVIDER
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