Working on Slater dressing

2025-01-03 10:05:57 +01:00 · 2017-06-26 18:11:49 +02:00 · 2017-06-26 18:11:49 +02:00 · 5f357ee68b
commit 5f357ee68b
parent ddcc1a5e51
8 changed files with 101 additions and 83 deletions
--- a/plugins/Hartree_Fock_SlaterDressed/EZFIO.cfg
+++ b/plugins/Hartree_Fock_SlaterDressed/EZFIO.cfg
@ -14,7 +14,13 @@ interface: ezfio, provider
 type: double precision
 doc: Orthogonal AO basis
 size: (ao_basis.ao_num,ao_basis.ao_num)
-interface: ezfio, provider
+interface: ezfio
+
+[ao_orthoSlaOverlap]
+type: double precision
+doc: Orthogonal AO basis
+size: (ao_basis.ao_num,nuclei.nucl_num)
+interface: ezfio



--- a/plugins/Hartree_Fock_SlaterDressed/LinearSystem.irp.f
+++ b/plugins/Hartree_Fock_SlaterDressed/LinearSystem.irp.f
@ -14,7 +14,6 @@ BEGIN_PROVIDER [ double precision, cusp_A, (nucl_num, nucl_num) ]
      ! Projector
      do mu=1,mo_tot_num
        cusp_A(A,B) += AO_orthoSlaOverlap_matrix(mu,B) * ao_ortho_value_at_nucl(mu,A)
-!        cusp_A(A,B) += MOSlaOverlap_matrix(mu,B) * mo_value_at_nucl(mu,A)
      enddo
    enddo
   enddo
@ -60,6 +59,5 @@ BEGIN_PROVIDER [ double precision, cusp_C, (nucl_num, mo_tot_num) ]
    stop 'dgetrs failed'
  endif

-
 END_PROVIDER

--- a/plugins/Hartree_Fock_SlaterDressed/SCF_dressed.irp.f
+++ b/plugins/Hartree_Fock_SlaterDressed/SCF_dressed.irp.f
@ -86,8 +86,10 @@ subroutine run
  enddo
  mo_coef(1:ao_num,1:mo_tot_num) = cusp_corrected_mos(1:ao_num,1:mo_tot_num)
  SOFT_TOUCH mo_coef slater_coef
-!  call ezfio_set_Hartree_Fock_SlaterDressed_slater_coef_ezfio(slater_coef)
-!  call save_mos
+  call ezfio_set_Hartree_Fock_SlaterDressed_slater_coef_ezfio(slater_coef)
+  call ezfio_set_Hartree_Fock_SlaterDressed_projector(ao_ortho_canonical_coef(1:ao_num,1:ao_num))
+  call ezfio_set_Hartree_Fock_SlaterDressed_ao_orthoSlaOverlap(AO_orthoSlaOverlap_matrix)
+  call save_mos
  print *,  'ci'
  print *, mo_coef(1:ao_num,1)
  print *,  'cAi'
--- a/plugins/Hartree_Fock_SlaterDressed/dressing.irp.f
+++ b/plugins/Hartree_Fock_SlaterDressed/dressing.irp.f
@ -91,7 +91,9 @@ BEGIN_PROVIDER [ double precision, cusp_corrected_mos, (ao_num_align,mo_tot_num)
    cusp_corrected_mos(1:ao_num,1:mo_tot_num) = mo_coef(1:ao_num,1:mo_tot_num)
    slater_coef(1:nucl_num,1:mo_tot_num) = cusp_C(1:nucl_num,1:mo_tot_num)
    return
-  endif
+
+  else
+

    do idx_dressing=1,mo_tot_num

@ -114,17 +116,19 @@ BEGIN_PROVIDER [ double precision, cusp_corrected_mos, (ao_num_align,mo_tot_num)
      integer :: it
      do it=1,128

-!      print *,  'C', mo_coef(1:ao_num,1:mo_tot_num)
-!      print *,  'Cp', mo_coef_in_ao_ortho_basis(1:ao_num,1:mo_tot_num)
-!      print *,  'cAi', cusp_C(1:nucl_num,1:mo_tot_num)
-!      print *,  'FmuA', AO_orthoSlaH_matrix(1:ao_num,1:nucl_num)
-!      print *,  'Fock:', Fock_matrix_ao(1:ao_num,1:ao_num)
-!      print *,  'Diag Dressing:', ao_ortho_mono_elec_integral_dressing(1:ao_num,1:ao_num)
-!      print *,  'Dressing:', ao_mono_elec_integral_dressing(1:ao_num,1:ao_num)
-!      print *,  'Dressed Fock:', Fock_matrix_ao(1:ao_num,1:ao_num) + ao_mono_elec_integral_dressing(1:ao_num,1:ao_num)
-!      print *,  'AO_orthoSlaOverlap_matrix', AO_orthoSlaOverlap_matrix(1:ao_num,1:nucl_num)
-!      print *,  'AO_orthoSlaH_matrix', AO_orthoSlaH_matrix(1:ao_num,1:nucl_num)
-!      print *,  'ao_ortho_mono_elec_integral', ao_ortho_mono_elec_integral(1:ao_num,1:ao_num)
+  !      print *,  'X', ao_ortho_canonical_coef(1:ao_num,1:ao_num)
+  !      print *,  'C', mo_coef(1:ao_num,1:mo_tot_num)
+  !      print *,  'Cp', mo_coef_in_ao_ortho_basis(1:ao_num,1:mo_tot_num)
+  !      print *,  'cAi', cusp_C(1:nucl_num,1:mo_tot_num)
+  !      print *,  'FmuA', AO_orthoSlaH_matrix(1:ao_num,1:nucl_num)
+  !      print *,  'Fock:', Fock_matrix_ao(1:ao_num,1:ao_num)
+  !      print *,  'Diag Dressing:', ao_ortho_mono_elec_integral_dressing(1:ao_num,1:ao_num)
+  !      print *,  'Dressing:', ao_mono_elec_integral_dressing(1:ao_num,1:ao_num)
+  !      print *,  'Dressed Fock:', Fock_matrix_ao(1:ao_num,1:ao_num) + ao_mono_elec_integral_dressing(1:ao_num,1:ao_num)
+  !      print *,  'AO_orthoSlaOverlap_matrix', AO_orthoSlaOverlap_matrix(1:ao_num,1:nucl_num)
+  !      print *,  'AO_orthoSlaH_matrix', AO_orthoSlaH_matrix(1:ao_num,1:nucl_num)
+  !      print *,  'ao_ortho_mono_elec_integral', ao_ortho_mono_elec_integral(1:ao_num,1:ao_num)
+  !      print *,  'Fock MO:', Fock_matrix_mo(1:mo_tot_num,1:mo_tot_num) 
        do j=1,mo_tot_num
          do i=1,mo_tot_num
            Fock_matrix_mo(i,j) += mo_mono_elec_integral_dressing(i,j)
@ -133,6 +137,7 @@ BEGIN_PROVIDER [ double precision, cusp_corrected_mos, (ao_num_align,mo_tot_num)
        do i=1,mo_tot_num
          Fock_matrix_diag_mo(i) = Fock_matrix_mo(i,i)
        enddo
+  !      print *,  'Dressed Fock MO:', Fock_matrix_mo(1:mo_tot_num,1:mo_tot_num) 
        double precision :: conv
        conv = 0.d0
        do j=1,mo_tot_num
@ -145,10 +150,11 @@ BEGIN_PROVIDER [ double precision, cusp_corrected_mos, (ao_num_align,mo_tot_num)

        mo_coef(1:ao_num,1:mo_tot_num) = eigenvectors_fock_matrix_mo(1:ao_num,1:mo_tot_num) 
        TOUCH mo_coef
-!      print *,  'C', mo_coef(1:ao_num,1:mo_tot_num)
-!      print *,  '-----'
+  !print *,  'C', mo_coef(1:ao_num,1:mo_tot_num)
+  !print *,  '-----'
        print *, idx_dressing, it, real(mo_coef(1,idx_dressing)), real(conv)
        if (conv < 1.d-5) exit
+  !stop

      enddo
      cusp_corrected_mos(1:ao_num,idx_dressing) = mo_coef(1:ao_num,idx_dressing)
@ -159,6 +165,8 @@ BEGIN_PROVIDER [ double precision, cusp_corrected_mos, (ao_num_align,mo_tot_num)
    mo_coef(1:ao_num,1:mo_tot_num) = M(1:ao_num,1:mo_tot_num)
    soft_TOUCH mo_coef idx_dressing slater_coef

+  endif
+
 END_PROVIDER


--- a/plugins/Hartree_Fock_SlaterDressed/integrals.irp.f
+++ b/plugins/Hartree_Fock_SlaterDressed/integrals.irp.f
@ -344,7 +344,7 @@ subroutine GauSlaNuclear(expGau,cGau,aGau,expSla,cSla,ZNuc,cNuc,result)
  ss = k*ss

 ! Print result
-  write(*,*) ss
+!  write(*,*) ss
  result = 0.d0

 end
@ -520,6 +520,7 @@ BEGIN_PROVIDER [ double precision, AO_orthoSla$X_matrix, (ao_num, nucl_num) ]
 
 END_PROVIDER

+
 SUBST [ X ]

 Overlap ;;
--- a/plugins/Hartree_Fock_SlaterDressed/slater.irp.f
+++ b/plugins/Hartree_Fock_SlaterDressed/slater.irp.f
@ -8,7 +8,10 @@ BEGIN_PROVIDER [ double precision, slater_expo, (nucl_num) ]
 if (exists) then
   slater_expo(1:nucl_num) = slater_expo_ezfio(1:nucl_num)
 else
-   slater_expo(1:nucl_num) = nucl_charge(1:nucl_num)
+   integer :: i
+   do i=1,nucl_num
+    slater_expo(i) = nucl_charge(i) 
+   enddo
   call ezfio_set_Hartree_Fock_SlaterDressed_slater_expo_ezfio(slater_expo)
 endif
 END_PROVIDER
--- a/src/MO_Basis/ao_ortho_canonical.irp.f
+++ b/src/MO_Basis/ao_ortho_canonical.irp.f
@ -106,9 +106,9 @@ END_PROVIDER
    ao_ortho_canonical_coef(i,i) = 1.d0
  enddo

-!call ortho_lowdin(ao_overlap,size(ao_overlap,1),ao_num,ao_ortho_canonical_coef,size(ao_ortho_canonical_coef,1),ao_num)
-!ao_ortho_canonical_num=ao_num
-!return
+call ortho_lowdin(ao_overlap,size(ao_overlap,1),ao_num,ao_ortho_canonical_coef,size(ao_ortho_canonical_coef,1),ao_num)
+ao_ortho_canonical_num=ao_num
+return

  if (ao_cartesian) then

--- a/src/MO_Basis/mos.irp.f
+++ b/src/MO_Basis/mos.irp.f
@ -75,7 +75,7 @@ BEGIN_PROVIDER [ double precision, mo_coef_in_ao_ortho_basis, (ao_num_align, mo_
 !
 ! C^(-1).C_mo
 END_DOC
- call dgemm('T','N',ao_num,mo_tot_num,ao_num,1.d0,                   &
+ call dgemm('N','N',ao_num,mo_tot_num,ao_num,1.d0,                   &
     ao_ortho_canonical_coef_inv, size(ao_ortho_canonical_coef_inv,1),&
     mo_coef, size(mo_coef,1), 0.d0,                                 &
     mo_coef_in_ao_ortho_basis, size(mo_coef_in_ao_ortho_basis,1))
@ -290,13 +290,13 @@ subroutine ao_ortho_cano_to_ao(A_ao,LDA_ao,A,LDA)
  allocate ( T(ao_num_align,ao_num) )
  !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T
  
-  call dgemm('N','N', ao_num, ao_num, ao_num,                    &
+  call dgemm('T','N', ao_num, ao_num, ao_num,                    &
      1.d0,                                                          &
      ao_ortho_canonical_coef_inv, size(ao_ortho_canonical_coef_inv,1),  &
      A_ao,LDA_ao,                                                   &
      0.d0, T, ao_num_align)
  
-  call dgemm('N','T', ao_num, ao_num, ao_num, 1.d0,          &
+  call dgemm('N','N', ao_num, ao_num, ao_num, 1.d0,          &
      T, size(T,1),                                               &
      ao_ortho_canonical_coef_inv,size(ao_ortho_canonical_coef_inv,1),&
      0.d0, A, LDA)