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Single-ref amplitudes OK

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This commit is contained in:
Anthony Scemama 2019-09-10 17:09:01 +02:00
parent c4b7fda051
commit 217a828b15
4 changed files with 14 additions and 8 deletions
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14
devel/cc/amplitude_guess.irp.f
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@ -60,8 +60,8 @@ BEGIN_PROVIDER [ double precision, t2_guess, (spin_occ_num,spin_occ_num,spin_vir
j = 2*j-1 j = 2*j-1
a = 2*a-1 - spin_occ_num a = 2*a-1 - spin_occ_num
b = 2*b-1 - spin_occ_num b = 2*b-1 - spin_occ_num
100 format (4(I3,X), 2(F20.10,X)) !100 format (4(I3,X), 2(F20.10,X))
print 100, i,j,a,b,t2_guess(i,j,a,b) , amplitude !print 100, i,j,a,b,t2_guess(i,j,a,b) , amplitude
t2_guess(i,j,a,b) = amplitude t2_guess(i,j,a,b) = amplitude
enddo enddo
10 continue 10 continue
@ -71,7 +71,7 @@ print 100, i,j,a,b,t2_guess(i,j,a,b) , amplitude
j = 2*j j = 2*j
a = 2*a - spin_occ_num a = 2*a - spin_occ_num
b = 2*b - spin_occ_num b = 2*b - spin_occ_num
print 100, i,j,a,b,t2_guess(i,j,a,b) , amplitude !print 100, i,j,a,b,t2_guess(i,j,a,b) , amplitude
t2_guess(i,j,a,b) = amplitude t2_guess(i,j,a,b) = amplitude
enddo enddo
20 continue 20 continue
@ -81,18 +81,18 @@ print 100, i,j,a,b,t2_guess(i,j,a,b) , amplitude
j = 2*j j = 2*j
a = 2*a-1 - spin_occ_num a = 2*a-1 - spin_occ_num
b = 2*b - spin_occ_num b = 2*b - spin_occ_num
print 100, i,j,a,b,t2_guess(i,j,a,b) , amplitude !print 100, i,j,a,b,t2_guess(i,j,a,b) , amplitude
t2_guess(i,j,a,b) = amplitude t2_guess(i,j,a,b) = amplitude
print 100, i,j,a,b,t2_guess(i,j,b,a) , -amplitude !print 100, i,j,a,b,t2_guess(i,j,b,a) , -amplitude
t2_guess(i,j,b,a) = -amplitude t2_guess(i,j,b,a) = -amplitude
i = i+1 i = i+1
j = j-1 j = j-1
a = a+1 a = a+1
b = b-1 b = b-1
print 100, i,j,a,b,t2_guess(i,j,a,b) , amplitude !print 100, i,j,a,b,t2_guess(i,j,a,b) , amplitude
t2_guess(i,j,a,b) = amplitude t2_guess(i,j,a,b) = amplitude
print 100, i,j,a,b,t2_guess(i,j,b,a) , -amplitude !print 100, i,j,a,b,t2_guess(i,j,b,a) , -amplitude
t2_guess(i,j,b,a) = -amplitude t2_guess(i,j,b,a) = -amplitude
enddo enddo
30 continue 30 continue

2
stable/amplitudes/NEED
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@ -1 +1 @@
determinants determinants hartree_fock

1
stable/amplitudes/README.rst
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@ -3,3 +3,4 @@ amplitudes
========== ==========
Computes the amplitudes from a wave function. Computes the amplitudes from a wave function.
use the QP_STATE environment variable to select an excited state

5
stable/amplitudes/extract_amplitudes.irp.f
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@ -22,8 +22,13 @@ subroutine run
integer :: exc(0:2,2,2), degree integer :: exc(0:2,2,2), degree
integer :: h1,h2,p1,p2,s1,s2, istate integer :: h1,h2,p1,p2,s1,s2, istate
integer :: i,j,k,l,a,b,c,d integer :: i,j,k,l,a,b,c,d
character*(32) :: buffer
call getenv('QP_STATE',buffer)
istate = 1 istate = 1
read(buffer,*,err=5,end=5) istate
5 continue
call write_int(6,istate,'State for amplitudes')
allocate ( & allocate ( &
t1_a(elec_alpha_num,mo_num), & t1_a(elec_alpha_num,mo_num), &