added the diagonal hessian

devel/casscf/EZFIO.cfg

@@ -23,6 +23,13 @@ interface: ezfio,provider,ocaml
 default: False
 
 
+[diag_hess_cas]
+type: logical                                                                                                                                
+doc: If |true|, only the DIAGONAL part of the hessian is retained for the CASSCF
+interface: ezfio,provider,ocaml
+default: False
+
+
 [level_shift_casscf]
 type: Positive_float
 doc: Energy shift on the virtual MOs to improve SCF convergence

devel/casscf/casscf.irp.f

@@ -4,8 +4,8 @@ program casscf
 ! TODO : Put the documentation of the program here
   END_DOC
   call reorder_orbitals_for_casscf
-!  no_vvvv_integrals = .True.
-!  touch no_vvvv_integrals
+  no_vvvv_integrals = .True.
+  touch no_vvvv_integrals
   pt2_max = 0.02
   SOFT_TOUCH pt2_max
   call run_stochastic_cipsi
@@ -33,6 +33,7 @@ subroutine run
     call write_time(6)
     call write_int(6,iteration,'CAS-SCF iteration')
     call write_double(6,energy,'CAS-SCF energy')
+    call write_double(6,norm_grad_vec2,'Norm of gradients')
     call write_double(6,energy_improvement, 'Predicted energy improvement')
 
     converged = dabs(energy_improvement) < thresh_scf

devel/casscf/gradient.irp.f

@@ -60,7 +60,8 @@ END_PROVIDER
   
 END_PROVIDER
 
-BEGIN_PROVIDER [real*8, gradvec2, (nMonoEx)]
+ BEGIN_PROVIDER [real*8, gradvec2, (nMonoEx)]
+&BEGIN_PROVIDER [real*8, norm_grad_vec2]
   BEGIN_DOC
   ! calculate the orbital gradient <Psi| H E_pq |Psi> from density
   ! matrices and integrals; Siegbahn et al, Phys Scr 1980
@@ -69,7 +70,6 @@ BEGIN_PROVIDER [real*8, gradvec2, (nMonoEx)]
   implicit none
   integer                        :: i,t,a,indx
   real*8                         :: gradvec_it,gradvec_ia,gradvec_ta
-  real*8                         :: norm_grad
   
   indx=0
   do i=1,n_core_inact_orb
@@ -93,14 +93,16 @@ BEGIN_PROVIDER [real*8, gradvec2, (nMonoEx)]
     end do
   end do
   
-  norm_grad=0.d0
+  norm_grad_vec2=0.d0
   do indx=1,nMonoEx
-    norm_grad+=gradvec2(indx)*gradvec2(indx)
+    norm_grad_vec2+=gradvec2(indx)*gradvec2(indx)
   end do
-  norm_grad=sqrt(norm_grad)
-    write(6,*)
-    write(6,*) ' Norm of the orbital gradient (via D, P and integrals): ', norm_grad
-    write(6,*)
+  norm_grad_vec2=sqrt(norm_grad_vec2)
+  if(bavard)then
+   write(6,*)
+   write(6,*) ' Norm of the orbital gradient (via D, P and integrals): ', norm_grad_vec2
+   write(6,*)
+  endif
   
 END_PROVIDER
 

devel/casscf/hessian.irp.f

@@ -208,10 +208,12 @@ BEGIN_PROVIDER [real*8, hessmat2, (nMonoEx,nMonoEx)]
   !$OMP PRIVATE(i,indx,jndx,j,ustart,t,u,a,bstart,indx_shift)
 
   !$OMP DO
+  ! (DOUBLY OCCUPIED ---> ACT ) 
   do i=1,n_core_inact_orb
     do t=1,n_act_orb
       indx = t + (i-1)*n_act_orb
       jndx=indx
+      ! (DOUBLY OCCUPIED ---> ACT )
       do j=i,n_core_inact_orb
         if (i.eq.j) then
           ustart=t
@@ -223,12 +225,14 @@ BEGIN_PROVIDER [real*8, hessmat2, (nMonoEx,nMonoEx)]
           jndx+=1
         end do
       end do
+      ! (DOUBLY OCCUPIED ---> VIRTUAL) 
       do j=1,n_core_inact_orb
         do a=1,n_virt_orb
           hessmat2(jndx,indx)=hessmat_itja(i,t,j,a)
           jndx+=1
         end do
       end do
+      ! (ACTIVE ---> VIRTUAL) 
       do u=1,n_act_orb
         do a=1,n_virt_orb
           hessmat2(jndx,indx)=hessmat_itua(i,t,u,a)
@@ -241,10 +245,12 @@ BEGIN_PROVIDER [real*8, hessmat2, (nMonoEx,nMonoEx)]
   
   indx_shift = n_core_inact_orb*n_act_orb
   !$OMP DO
+  ! (DOUBLY OCCUPIED ---> VIRTUAL) 
   do a=1,n_virt_orb
     do i=1,n_core_inact_orb
       indx = a + (i-1)*n_virt_orb + indx_shift
       jndx=indx
+      ! (DOUBLY OCCUPIED ---> VIRTUAL) 
       do j=i,n_core_inact_orb
         if (i.eq.j) then
           bstart=a
@@ -256,6 +262,7 @@ BEGIN_PROVIDER [real*8, hessmat2, (nMonoEx,nMonoEx)]
           jndx+=1
         end do
       end do
+      ! (ACT ---> VIRTUAL) 
       do t=1,n_act_orb
         do b=1,n_virt_orb
           hessmat2(jndx,indx)=hessmat_iatb(i,a,t,b)
@@ -268,10 +275,12 @@ BEGIN_PROVIDER [real*8, hessmat2, (nMonoEx,nMonoEx)]
   
   indx_shift += n_core_inact_orb*n_virt_orb
   !$OMP DO 
+  ! (ACT ---> VIRTUAL) 
   do a=1,n_virt_orb
     do t=1,n_act_orb
       indx = a + (t-1)*n_virt_orb + indx_shift
       jndx=indx
+      ! (ACT ---> VIRTUAL) 
       do u=t,n_act_orb
         if (t.eq.u) then
           bstart=a

devel/casscf/neworbs.irp.f

@@ -16,13 +16,18 @@ BEGIN_PROVIDER [real*8, SXmatrix, (nMonoEx+1,nMonoEx+1)]
     SXmatrix(1,i+1)=gradvec2(i)
     SXmatrix(1+i,1)=gradvec2(i)
   end do
-  
-  do i=1,nMonoEx
-    do j=1,nMonoEx
-      SXmatrix(i+1,j+1)=hessmat2(i,j)
-      SXmatrix(j+1,i+1)=hessmat2(i,j)
-    end do
-  end do
+  if(diag_hess_cas)then  
+   do i = 1, nMonoEx
+    SXmatrix(i+1,i+1) = hessdiag(i)
+   enddo
+  else
+   do i=1,nMonoEx
+     do j=1,nMonoEx
+       SXmatrix(i+1,j+1)=hessmat2(i,j)
+       SXmatrix(j+1,i+1)=hessmat2(i,j)
+     end do
+   end do
+  endif
   
   do i = 1, nMonoEx
    SXmatrix(i+1,i+1) += level_shift_casscf