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Single-ref amplitudes OK
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@ -60,8 +60,8 @@ BEGIN_PROVIDER [ double precision, t2_guess, (spin_occ_num,spin_occ_num,spin_vir
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j = 2*j-1
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a = 2*a-1 - spin_occ_num
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b = 2*b-1 - spin_occ_num
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100 format (4(I3,X), 2(F20.10,X))
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print 100, i,j,a,b,t2_guess(i,j,a,b) , amplitude
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!100 format (4(I3,X), 2(F20.10,X))
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!print 100, i,j,a,b,t2_guess(i,j,a,b) , amplitude
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t2_guess(i,j,a,b) = amplitude
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enddo
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10 continue
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@ -71,7 +71,7 @@ print 100, i,j,a,b,t2_guess(i,j,a,b) , amplitude
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j = 2*j
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a = 2*a - spin_occ_num
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b = 2*b - spin_occ_num
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print 100, i,j,a,b,t2_guess(i,j,a,b) , amplitude
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!print 100, i,j,a,b,t2_guess(i,j,a,b) , amplitude
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t2_guess(i,j,a,b) = amplitude
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enddo
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20 continue
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@ -81,18 +81,18 @@ print 100, i,j,a,b,t2_guess(i,j,a,b) , amplitude
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j = 2*j
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a = 2*a-1 - spin_occ_num
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b = 2*b - spin_occ_num
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print 100, i,j,a,b,t2_guess(i,j,a,b) , amplitude
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!print 100, i,j,a,b,t2_guess(i,j,a,b) , amplitude
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t2_guess(i,j,a,b) = amplitude
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print 100, i,j,a,b,t2_guess(i,j,b,a) , -amplitude
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!print 100, i,j,a,b,t2_guess(i,j,b,a) , -amplitude
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t2_guess(i,j,b,a) = -amplitude
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i = i+1
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j = j-1
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a = a+1
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b = b-1
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print 100, i,j,a,b,t2_guess(i,j,a,b) , amplitude
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!print 100, i,j,a,b,t2_guess(i,j,a,b) , amplitude
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t2_guess(i,j,a,b) = amplitude
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print 100, i,j,a,b,t2_guess(i,j,b,a) , -amplitude
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!print 100, i,j,a,b,t2_guess(i,j,b,a) , -amplitude
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t2_guess(i,j,b,a) = -amplitude
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enddo
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30 continue
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@ -1 +1 @@
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determinants
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determinants hartree_fock
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@ -3,3 +3,4 @@ amplitudes
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==========
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Computes the amplitudes from a wave function.
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use the QP_STATE environment variable to select an excited state
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@ -22,8 +22,13 @@ subroutine run
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integer :: exc(0:2,2,2), degree
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integer :: h1,h2,p1,p2,s1,s2, istate
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integer :: i,j,k,l,a,b,c,d
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character*(32) :: buffer
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call getenv('QP_STATE',buffer)
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istate = 1
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read(buffer,*,err=5,end=5) istate
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5 continue
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call write_int(6,istate,'State for amplitudes')
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allocate ( &
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t1_a(elec_alpha_num,mo_num), &
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