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425e7e4ee0
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1c2b737586 |
@ -106,7 +106,7 @@ doc: If |true|, the MO basis is assumed to be bi-orthonormal
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interface: ezfio,provider,ocaml
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default: True
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[symetric_fock_tc]
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[symmetric_fock_tc]
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type: logical
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doc: If |true|, using F+F^t as Fock TC
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interface: ezfio,provider,ocaml
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@ -44,7 +44,7 @@ BEGIN_PROVIDER [ double precision, grad_hermit]
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BEGIN_DOC
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! square of gradient of the energy
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END_DOC
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if(symetric_fock_tc)then
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if(symmetric_fock_tc)then
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grad_hermit = grad_hermit_average_tc_fock_mat
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else
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grad_hermit = grad_good_hermit_tc_fock_mat
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@ -96,7 +96,7 @@ subroutine save_good_hermit_tc_eigvectors()
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label = "Canonical"
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output = .False.
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if(symetric_fock_tc)then
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if(symmetric_fock_tc)then
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call mo_as_eigvectors_of_mo_matrix(hermit_average_tc_fock_mat, mo_num, mo_num, label, sign, output)
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else
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call mo_as_eigvectors_of_mo_matrix(good_hermit_tc_fock_mat, mo_num, mo_num, label, sign, output)
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@ -327,12 +327,12 @@ subroutine wall_time(t)
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end
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BEGIN_PROVIDER [ integer, nproc ]
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use omp_lib
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implicit none
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BEGIN_DOC
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! Number of current OpenMP threads
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END_DOC
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integer, external :: omp_get_num_threads
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nproc = 1
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!$OMP PARALLEL
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!$OMP MASTER
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