Working on CC

devel/cc/EZFIO.cfg

@@ -3,6 +3,12 @@ type: Threshold
 doc: Energy CC 
 interface: ezfio
 
+[cc_guess]
+type: integer
+doc: 0: MP2 amplitudes, 1: read from files
+interface: ezfio,provider,ocaml
+default: 0
+
 [cc_mode]
 type: character*(32)
 doc: mode CCD CCSD CCSD(T).

devel/cc/amplitude_guess.irp.f

@@ -5,6 +5,32 @@ BEGIN_PROVIDER [ double precision, t1_guess, (spin_occ_num,spin_vir_num) ]
  END_DOC
 
  t1_guess(:,:)     = 0d0
+ if (cc_guess == 1) then
+    integer :: iunit
+    integer, external :: getunitandopen
+
+    character :: check
+    integer :: i, a
+    double precision :: amplitude
+
+    iunit = getunitandopen('t1','r')
+    read(iunit,*)
+    do
+      read(iunit,*,err=10) i, a, amplitude
+      i = 2*i-1
+      a = 2*a-1 - spin_occ_num
+      t1_guess(i,a) = amplitude
+    enddo
+    10 continue
+    do
+      read(iunit,*,end=20) i, a, amplitude
+      i = 2*i
+      a = 2*a - spin_occ_num
+      t1_guess(i,a) = amplitude
+    enddo
+    20 continue
+    close(iunit)
+ endif
 END_PROVIDER
 
 
@@ -16,4 +42,43 @@ BEGIN_PROVIDER [ double precision, t2_guess, (spin_occ_num,spin_occ_num,spin_vir
 
  t2_guess(:,:,:,:) = -OOVV(:,:,:,:)/delta_OOVV(:,:,:,:)
 
+ if (cc_guess == 1) then
+    integer :: iunit
+    integer, external :: getunitandopen
+    character :: check
+    integer :: i, j, a, b
+    double precision :: amplitude
+
+    iunit = getunitandopen('t2','r')
+    read(iunit,*) 
+    do
+      read(iunit,*,err=10) i, j, a, b, amplitude
+      i = 2*i-1
+      j = 2*j-1
+      a = 2*a-1 - spin_occ_num
+      b = 2*b-1 - spin_occ_num
+      t2_guess(i,j,a,b) = amplitude
+    enddo
+    10 continue
+    do
+      read(iunit,*,err=20) i, j, a, b, amplitude
+      i = 2*i
+      j = 2*j  
+      a = 2*a   - spin_occ_num
+      b = 2*b   - spin_occ_num
+      t2_guess(i,j,a,b) = amplitude
+    enddo
+    20 continue
+    do
+      read(iunit,*,end=30) i, j, a, b, amplitude
+      i = 2*i-1
+      j = 2*j
+      a = 2*a-1 - spin_occ_num
+      b = 2*b   - spin_occ_num
+      t2_guess(i,j,a,b) = amplitude
+    enddo
+    30 continue
+    close(iunit)
+ endif
+
 END_PROVIDER

stable/utilities/extract_amplitudes.irp.f

@@ -17,7 +17,6 @@ subroutine run
   double precision, allocatable  :: t1_a(:,:), t1_b(:,:)
   double precision, allocatable  :: t2_aa(:,:,:,:)
   double precision, allocatable  :: t2_ab(:,:,:,:)
-  double precision, allocatable  :: t2_ba(:,:,:,:)
   double precision, allocatable  :: t2_bb(:,:,:,:)
   double precision               :: phase, norm
   integer                        :: exc(0:2,2,2), degree
@@ -31,14 +30,12 @@ subroutine run
       t1_b(elec_alpha_num,mo_num),                                   &
       t2_aa(elec_alpha_num,elec_alpha_num,mo_num,mo_num),            &
       t2_ab(elec_alpha_num,elec_alpha_num,mo_num,mo_num),            &
-      t2_ba(elec_alpha_num,elec_alpha_num,mo_num,mo_num),            &
       t2_bb(elec_alpha_num,elec_alpha_num,mo_num,mo_num) )
   
   t1_a  = 0.d0
   t1_b  = 0.d0
   t2_aa = 0.d0
   t2_ab = 0.d0
-  t2_ba = 0.d0
   t2_bb = 0.d0
 
   norm = 1.d0 / psi_coef_sorted(1,istate)
@@ -91,7 +88,7 @@ subroutine run
         else if ( (s1 == 1).and.(s2 == 2) ) then
           t2_ab(h1,h2,p1,p2) += phase * psi_coef(k,istate) * norm
         else if ( (s1 == 2).and.(s2 == 1) ) then
-          t2_ba(h1,h2,p1,p2) += phase * psi_coef(k,istate) * norm
+          t2_ab(h2,h1,p2,p1) += phase * psi_coef(k,istate) * norm
         else if ( (s1 == 2).and.(s2 == 2) ) then
           t2_bb(h1,h2,p1,p2) += phase * psi_coef(k,istate) * norm
         else
@@ -108,13 +105,7 @@ subroutine run
         do i=1,elec_alpha_num
           t2_aa(i,j,a,b) -= t1_a(i,a)*t1_a(j,b)
           t2_bb(i,j,a,b) -= t1_b(i,a)*t1_b(j,b)
-
-!          t2_aa(i,j,a,b) += t1_a(i,b)*t1_a(j,a)
-!          t2_bb(i,j,a,b) += t1_b(i,b)*t1_b(j,a)
-
           t2_ab(i,j,a,b) -= t1_a(i,a)*t1_b(j,b)
-          t2_ba(i,j,a,b) -= t1_b(i,a)*t1_a(j,b)
-
         enddo
       enddo
     enddo
@@ -160,34 +151,6 @@ subroutine run
   enddo
 
 
-  write(iunit,*) '# T2_ab'
-  do i=1,elec_alpha_num
-    do j=1,elec_alpha_num
-      do a=elec_alpha_num+1, mo_num
-        do b=elec_alpha_num+1, mo_num
-          if (t2_ab(i,j,a,b) /= 0.d0) then
-            write(iunit,'(4(I4,X),E20.10)') i, j, a, b, t2_ab(i,j,a,b)
-          endif
-        enddo
-      enddo
-    enddo
-  enddo
-
-
-  write(iunit,*) '# T2_ba'
-  do i=1,elec_alpha_num
-    do j=1,elec_alpha_num
-      do a=elec_alpha_num+1, mo_num
-        do b=elec_alpha_num+1, mo_num
-          if (t2_ba(i,j,a,b) /= 0.d0) then
-            write(iunit,'(4(I4,X),E20.10)') i, j, a, b, t2_ba(i,j,a,b)
-          endif
-        enddo
-      enddo
-    enddo
-  enddo
-
-
   write(iunit,*) '# T2_bb'
   do i=1,elec_alpha_num
     do j=1,elec_alpha_num
@@ -202,6 +165,20 @@ subroutine run
   enddo
 
 
+  write(iunit,*) '# T2_ab'
+  do i=1,elec_alpha_num
+    do j=1,elec_alpha_num
+      do a=elec_alpha_num+1, mo_num
+        do b=elec_alpha_num+1, mo_num
+          if (t2_ab(i,j,a,b) /= 0.d0) then
+            write(iunit,'(4(I4,X),E20.10)') i, j, a, b, t2_ab(i,j,a,b)
+          endif
+        enddo
+      enddo
+    enddo
+  enddo
+
+
   double precision               :: e_cor
   double precision, external     :: get_two_e_integral
   
@@ -218,9 +195,8 @@ subroutine run
               get_two_e_integral(i,j,a,b,mo_integrals_map) -         &
               get_two_e_integral(i,j,b,a,mo_integrals_map) )
           e_cor = e_cor + (                                                 &
-              t2_ab(i,j,a,b) + t2_ba(i,j,a,b) +                      &
+              t2_ab(i,j,a,b) +                      &
-              t1_a(i,a) * t1_b(j,b)           +                      &
+              t1_a(i,a) * t1_b(j,b) ) * & 
-              t1_b(i,a) * t1_a(j,b)           ) *                    &
               get_two_e_integral(i,j,a,b,mo_integrals_map)
         enddo
       enddo
@@ -231,6 +207,6 @@ subroutine run
   print '(A,F15.10)',  'corr  energy: ', e_cor
   print '(A,F15.10)',  'total energy: ', hf_energy + e_cor
 
-  deallocate(t1_a,t1_b,t2_aa,t2_ab,t2_ba,t2_bb)
+  deallocate(t1_a,t1_b,t2_aa,t2_ab,t2_bb)
 
 end