mirror of
https://github.com/QuantumPackage/qp2.git
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187 lines
5.6 KiB
Fortran
187 lines
5.6 KiB
Fortran
! ---
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BEGIN_PROVIDER [ double precision, threshold_DIIS_nonzero_TCSCF ]
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implicit none
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if(threshold_DIIS_TCSCF == 0.d0) then
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threshold_DIIS_nonzero_TCSCF = dsqrt(thresh_tcscf)
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else
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threshold_DIIS_nonzero_TCSCF = threshold_DIIS_TCSCF
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endif
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ASSERT(threshold_DIIS_nonzero_TCSCF >= 0.d0)
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [double precision, Q_alpha, (ao_num, ao_num) ]
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BEGIN_DOC
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!
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! Q_alpha = mo_r_coef x eta_occ_alpha x mo_l_coef.T
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!
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! [Q_alpha]_ij = \sum_{k=1}^{elec_alpha_num} [mo_r_coef]_ik [mo_l_coef]_jk
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!
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END_DOC
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implicit none
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Q_alpha = 0.d0
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call dgemm( 'N', 'T', ao_num, ao_num, elec_alpha_num, 1.d0 &
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, mo_r_coef, size(mo_r_coef, 1), mo_l_coef, size(mo_l_coef, 1) &
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, 0.d0, Q_alpha, size(Q_alpha, 1) )
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, Q_beta, (ao_num, ao_num) ]
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BEGIN_DOC
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!
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! Q_beta = mo_r_coef x eta_occ_beta x mo_l_coef.T
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!
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! [Q_beta]_ij = \sum_{k=1}^{elec_beta_num} [mo_r_coef]_ik [mo_l_coef]_jk
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!
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END_DOC
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implicit none
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Q_beta = 0.d0
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call dgemm( 'N', 'T', ao_num, ao_num, elec_beta_num, 1.d0 &
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, mo_r_coef, size(mo_r_coef, 1), mo_l_coef, size(mo_l_coef, 1) &
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, 0.d0, Q_beta, size(Q_beta, 1) )
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [ double precision, Q_matrix, (ao_num, ao_num) ]
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BEGIN_DOC
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!
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! Q_matrix = 2 mo_r_coef x eta_occ x mo_l_coef.T
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!
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! with:
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! | 1 if i = j = 1, ..., nb of occ orbitals
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! [eta_occ]_ij = |
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! | 0 otherwise
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!
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! the diis error is defines as:
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! e = F_ao x Q x ao_overlap - ao_overlap x Q x F_ao
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! with:
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! mo_l_coef.T x ao_overlap x mo_r_coef = I
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! F_mo = mo_l_coef.T x F_ao x mo_r_coef
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! F_ao = (ao_overlap x mo_r_coef) x F_mo x (ao_overlap x mo_l_coef).T
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!
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! ==> e = 2 ao_overlap x mo_r_coef x [ F_mo x eta_occ - eta_occ x F_mo ] x (ao_overlap x mo_l_coef).T
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!
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! at convergence:
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! F_mo x eta_occ - eta_occ x F_mo = 0
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! ==> [F_mo]_ij ([eta_occ]_ii - [eta_occ]_jj) = 0
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! ==> [F_mo]_ia = [F_mo]_ai = 0 where: i = occ and a = vir
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! ==> Brillouin conditions
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!
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END_DOC
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implicit none
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if(elec_alpha_num == elec_beta_num) then
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Q_matrix = Q_alpha + Q_alpha
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else
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Q_matrix = Q_alpha + Q_beta
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endif
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [double precision, FQS_SQF_ao, (ao_num, ao_num)]
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implicit none
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double precision, allocatable :: tmp(:,:)
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allocate(tmp(ao_num,ao_num))
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! F x Q
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call dgemm( 'N', 'N', ao_num, ao_num, ao_num, 1.d0 &
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, Fock_matrix_tc_ao_tot, size(Fock_matrix_tc_ao_tot, 1), Q_matrix, size(Q_matrix, 1) &
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, 0.d0, tmp, size(tmp, 1) )
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! F x Q x S
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call dgemm( 'N', 'N', ao_num, ao_num, ao_num, 1.d0 &
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, tmp, size(tmp, 1), ao_overlap, size(ao_overlap, 1) &
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, 0.d0, FQS_SQF_ao, size(FQS_SQF_ao, 1) )
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! S x Q
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tmp = 0.d0
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call dgemm( 'N', 'N', ao_num, ao_num, ao_num, 1.d0 &
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, ao_overlap, size(ao_overlap, 1), Q_matrix, size(Q_matrix, 1) &
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, 0.d0, tmp, size(tmp, 1) )
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! F x Q x S - S x Q x F
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call dgemm( 'N', 'N', ao_num, ao_num, ao_num, -1.d0 &
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, tmp, size(tmp, 1), Fock_matrix_tc_ao_tot, size(Fock_matrix_tc_ao_tot, 1) &
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, 1.d0, FQS_SQF_ao, size(FQS_SQF_ao, 1) )
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deallocate(tmp)
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [double precision, FQS_SQF_mo, (mo_num, mo_num)]
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implicit none
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call ao_to_mo_bi_ortho( FQS_SQF_ao, size(FQS_SQF_ao, 1) &
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, FQS_SQF_mo, size(FQS_SQF_mo, 1) )
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END_PROVIDER
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! ---
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! BEGIN_PROVIDER [ double precision, eigenval_Fock_tc_ao, (ao_num) ]
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!&BEGIN_PROVIDER [ double precision, eigenvec_Fock_tc_ao, (ao_num,ao_num) ]
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!
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! BEGIN_DOC
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! !
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! ! Eigenvalues and eigenvectors of the Fock matrix over the ao basis
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! !
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! ! F' = X.T x F x X where X = ao_overlap^(-1/2)
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! !
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! ! F' x Cr' = Cr' x E ==> F Cr = Cr x E with Cr = X x Cr'
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! ! F'.T x Cl' = Cl' x E ==> F.T Cl = Cl x E with Cl = X x Cl'
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! !
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! END_DOC
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!
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! implicit none
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! double precision, allocatable :: tmp1(:,:), tmp2(:,:)
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!
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! ! ---
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! ! Fock matrix in orthogonal basis: F' = X.T x F x X
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!
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! allocate(tmp1(ao_num,ao_num))
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! call dgemm( 'N', 'N', ao_num, ao_num, ao_num, 1.d0 &
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! , Fock_matrix_tc_ao_tot, size(Fock_matrix_tc_ao_tot, 1), S_half_inv, size(S_half_inv, 1) &
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! , 0.d0, tmp1, size(tmp1, 1) )
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!
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! allocate(tmp2(ao_num,ao_num))
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! call dgemm( 'T', 'N', ao_num, ao_num, ao_num, 1.d0 &
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! , S_half_inv, size(S_half_inv, 1), tmp1, size(tmp1, 1) &
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! , 0.d0, tmp2, size(tmp2, 1) )
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!
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! ! ---
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!
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! ! Diagonalize F' to obtain eigenvectors in orthogonal basis C' and eigenvalues
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! ! TODO
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!
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! ! Back-transform eigenvectors: C =X.C'
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!
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!END_PROVIDER
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! ---
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~
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