diff --git a/plugins/local/tc_keywords/EZFIO.cfg b/plugins/local/tc_keywords/EZFIO.cfg index bc691fc3..e0776136 100644 --- a/plugins/local/tc_keywords/EZFIO.cfg +++ b/plugins/local/tc_keywords/EZFIO.cfg @@ -106,7 +106,7 @@ doc: If |true|, the MO basis is assumed to be bi-orthonormal interface: ezfio,provider,ocaml default: True -[symetric_fock_tc] +[symmetric_fock_tc] type: logical doc: If |true|, using F+F^t as Fock TC interface: ezfio,provider,ocaml diff --git a/plugins/local/tc_scf/fock_hermit.irp.f b/plugins/local/tc_scf/fock_hermit.irp.f index 5a51b324..3460157e 100644 --- a/plugins/local/tc_scf/fock_hermit.irp.f +++ b/plugins/local/tc_scf/fock_hermit.irp.f @@ -4,7 +4,7 @@ BEGIN_PROVIDER [ double precision, good_hermit_tc_fock_mat, (mo_num, mo_num)] BEGIN_DOC -! good_hermit_tc_fock_mat = Hermitian Upper triangular Fock matrix +! good_hermit_tc_fock_mat = Hermitian Upper triangular Fock matrix ! ! The converged eigenvectors of such matrix yield to orthonormal vectors satisfying the left Brillouin theorem END_DOC @@ -14,11 +14,11 @@ BEGIN_PROVIDER [ double precision, good_hermit_tc_fock_mat, (mo_num, mo_num)] good_hermit_tc_fock_mat = Fock_matrix_tc_mo_tot do j = 1, mo_num do i = 1, j-1 - good_hermit_tc_fock_mat(i,j) = Fock_matrix_tc_mo_tot(j,i) + good_hermit_tc_fock_mat(i,j) = Fock_matrix_tc_mo_tot(j,i) enddo enddo -END_PROVIDER +END_PROVIDER BEGIN_PROVIDER [ double precision, hermit_average_tc_fock_mat, (mo_num, mo_num)] @@ -35,7 +35,7 @@ BEGIN_PROVIDER [ double precision, hermit_average_tc_fock_mat, (mo_num, mo_num)] enddo enddo -END_PROVIDER +END_PROVIDER ! --- @@ -44,13 +44,13 @@ BEGIN_PROVIDER [ double precision, grad_hermit] BEGIN_DOC ! square of gradient of the energy END_DOC - if(symetric_fock_tc)then + if(symmetric_fock_tc)then grad_hermit = grad_hermit_average_tc_fock_mat else grad_hermit = grad_good_hermit_tc_fock_mat endif -END_PROVIDER +END_PROVIDER BEGIN_PROVIDER [ double precision, grad_good_hermit_tc_fock_mat] implicit none @@ -64,7 +64,7 @@ BEGIN_PROVIDER [ double precision, grad_good_hermit_tc_fock_mat] grad_good_hermit_tc_fock_mat += dabs(good_hermit_tc_fock_mat(i,j)) enddo enddo -END_PROVIDER +END_PROVIDER ! --- @@ -80,7 +80,7 @@ BEGIN_PROVIDER [ double precision, grad_hermit_average_tc_fock_mat] grad_hermit_average_tc_fock_mat += dabs(hermit_average_tc_fock_mat(i,j)) enddo enddo -END_PROVIDER +END_PROVIDER ! --- @@ -95,8 +95,8 @@ subroutine save_good_hermit_tc_eigvectors() sign = 1 label = "Canonical" output = .False. - - if(symetric_fock_tc)then + + if(symmetric_fock_tc)then call mo_as_eigvectors_of_mo_matrix(hermit_average_tc_fock_mat, mo_num, mo_num, label, sign, output) else call mo_as_eigvectors_of_mo_matrix(good_hermit_tc_fock_mat, mo_num, mo_num, label, sign, output)