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CAS-CI with no vvvv
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3
src/casscf/NEED
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3
src/casscf/NEED
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cipsi
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selectors_full
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generators_cas
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5
src/casscf/README.rst
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5
src/casscf/README.rst
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======
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casscf
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======
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|CASSCF| program with the CIPSI algorithm.
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14
src/casscf/casscf.irp.f
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14
src/casscf/casscf.irp.f
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program casscf_new
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implicit none
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BEGIN_DOC
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! TODO : Put the documentation of the program here
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END_DOC
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no_vvvv_integrals = .True.
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SOFT_TOUCH no_vvvv_integrals
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call run
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end
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subroutine run
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implicit none
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call run_cipsi
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end
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12
src/casscf/class.irp.f
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12
src/casscf/class.irp.f
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BEGIN_PROVIDER [ logical, do_only_1h1p ]
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&BEGIN_PROVIDER [ logical, do_only_cas ]
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&BEGIN_PROVIDER [ logical, do_ddci ]
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implicit none
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BEGIN_DOC
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! In the CAS case, all those are always false except do_only_cas
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END_DOC
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do_only_cas = .True.
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do_only_1h1p = .False.
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do_ddci = .False.
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END_PROVIDER
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@ -683,6 +683,16 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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if( sum(abs(mat(1:N_states, p1, p2))) == 0d0) cycle
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call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
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if (do_only_cas) then
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integer, external :: number_of_holes, number_of_particles
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if (number_of_particles(det)>0) then
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cycle
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endif
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if (number_of_holes(det)>0) then
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cycle
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endif
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endif
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if (do_ddci) then
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logical, external :: is_a_two_holes_two_particles
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if (is_a_two_holes_two_particles(det)) then
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@ -1,10 +1,12 @@
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BEGIN_PROVIDER [ logical, do_only_1h1p ]
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&BEGIN_PROVIDER [ logical, do_only_cas ]
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&BEGIN_PROVIDER [ logical, do_ddci ]
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implicit none
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BEGIN_DOC
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! In the FCI case, all those are always false
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END_DOC
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do_only_1h1p = .False.
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do_only_cas = .False.
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do_ddci = .False.
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END_PROVIDER
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