Fixed bugs in dressing

plugins/Hartree_Fock_SlaterDressed/EZFIO.cfg

@@ -7,7 +7,7 @@ interface: ezfio, provider
 [slater_coef_ezfio]
 type: double precision
 doc: Exponents of the additional Slater functions
-size: (mo_basis.mo_tot_num,nuclei.nucl_num)
+size: (nuclei.nucl_num,mo_basis.mo_tot_num)
 interface: ezfio, provider
 
 

plugins/Hartree_Fock_SlaterDressed/LinearSystem.irp.f

@@ -11,8 +11,8 @@ BEGIN_PROVIDER [ double precision, cusp_A, (nucl_num, nucl_num) ]
     cusp_A(A,A) = slater_expo(A)/nucl_charge(A) * slater_value_at_nucl(A,A) 
     do B=1,nucl_num
       cusp_A(A,B) -= slater_value_at_nucl(B,A)
-      do mu=1,ao_num
+      do mu=1,mo_tot_num
-        cusp_A(A,B) += GauSlaOverlap_matrix(mu,B) * ao_value_at_nucl(mu,A)
+        cusp_A(A,B) += MOSlaOverlap_matrix(mu,B) * mo_value_at_nucl(mu,A)
       enddo
     enddo
    enddo

plugins/Hartree_Fock_SlaterDressed/SCF_dressed.irp.f

@@ -26,7 +26,7 @@ end
 
 subroutine debug
   implicit none
-  integer                        :: i
+  integer                        :: i,j,k
   print *,  'A'
   do i=1,nucl_num
     print *,  i, cusp_A(1:nucl_num, i)
@@ -35,10 +35,32 @@ subroutine debug
   do i=1,mo_tot_num
     print *,  i, cusp_B(1:nucl_num, i)
   enddo
-  print *,  'C'
+  print *,  'X'
   do i=1,mo_tot_num
     print *,  i, cusp_C(1:nucl_num, i)
   enddo
+  print *,  '-----'
+  return
+  do k=-100,100
+    double precision :: x, y, z
+    x = 0.01d0 * k
+    y = 0.d0
+    do i=1,ao_num
+      z = 0.d0
+      do j=1,ao_prim_num(i)
+        z += ao_coef_normalized_ordered_transp(j,i) * dexp(-ao_expo_ordered_transp(j,i) * x**2)
+      enddo
+      y += mo_coef(i,1) * z
+      y += exp(-slater_expo(1)*dabs(x)) * slater_coef(1,1)
+      z = 0.d0
+      do j=1,ao_prim_num(i)
+        z += ao_coef_normalized_ordered_transp(j,i) * dexp(-ao_expo_ordered_transp(j,i) * x**2) 
+      enddo
+      y -= z * GauSlaOverlap_matrix(i,1)* slater_coef(1,1)
+    enddo
+    print *,  x, y
+  enddo
+  print *,  '-----'
 end
 
 subroutine run
@@ -58,7 +80,7 @@ subroutine run
 
   mo_label = "CuspDressed"
 
-  call ezfio_set_Hartree_Fock_SlaterDressed_slater_coef_ezfio(cusp_B)
+  call ezfio_set_Hartree_Fock_SlaterDressed_slater_coef_ezfio(cusp_C)
 ! Choose SCF algorithm
 
 

plugins/Hartree_Fock_SlaterDressed/at_nucl.irp.f

@@ -51,13 +51,14 @@ BEGIN_PROVIDER [ double precision , slater_value_at_nucl, (nucl_num,nucl_num) ]
 
   do k=1,nucl_num
     do i=1,nucl_num
-      x = nucl_coord(ao_nucl(i),1) - nucl_coord(k,1)
+      x = nucl_coord(i,1) - nucl_coord(k,1)
-      y = nucl_coord(ao_nucl(i),2) - nucl_coord(k,2)
+      y = nucl_coord(i,2) - nucl_coord(k,2)
-      z = nucl_coord(ao_nucl(i),3) - nucl_coord(k,3)
+      z = nucl_coord(i,3) - nucl_coord(k,3)
 
-      expo = slater_expo(i)*slater_expo(i)*((x*x) + (y*y) + (z*z))
+!      expo = slater_expo(i)*slater_expo(i)*((x*x) + (y*y) + (z*z))
-      if (expo > 160.d0) cycle
+!      if (expo > 160.d0) cycle
-      expo = dsqrt(expo)
+!      expo = dsqrt(expo)
+      expo = slater_expo(i) * dsqrt((x*x) + (y*y) + (z*z))
       slater_value_at_nucl(i,k) = dexp(-expo) * slater_normalization(i)
     enddo
   enddo

plugins/Hartree_Fock_SlaterDressed/integrals.irp.f

@@ -321,3 +321,14 @@ BEGIN_PROVIDER [ double precision, GauSlaOverlap_matrix, (ao_num, nucl_num) ]
   
 END_PROVIDER
 
+BEGIN_PROVIDER [ double precision, MOSlaOverlap_matrix, (mo_tot_num, nucl_num) ]
+  implicit none
+  BEGIN_DOC
+! <MO | Slater>
+  END_DOC
+  call dgemm('N','N',mo_tot_num,nucl_num,ao_num,1.d0,                &
+      mo_coef_transp, size(mo_coef_transp,1),                        &
+      GauSlaOverlap_matrix, size(GauSlaOverlap_matrix,1),                    &
+      0.d0, MOSlaOverlap_matrix, size(MOSlaOverlap_matrix,1))
+END_PROVIDER
+