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Guess amplitudes OK

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This commit is contained in:
Anthony Scemama 2019-09-10 13:35:20 +02:00
parent aee13ced42
commit 6778974ae5
4 changed files with 90 additions and 31 deletions
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41
devel/cc/amplitude_guess.irp.f
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@ -19,6 +19,7 @@ BEGIN_PROVIDER [ double precision, t1_guess, (spin_occ_num,spin_vir_num) ]
read(iunit,*,err=10) i, a, amplitude read(iunit,*,err=10) i, a, amplitude
i = 2*i-1 i = 2*i-1
a = 2*a-1 - spin_occ_num a = 2*a-1 - spin_occ_num
print '(I4,I4,F20.10,X,F20.10)', i,a,amplitude,t1_guess(i,a)
t1_guess(i,a) = amplitude t1_guess(i,a) = amplitude
enddo enddo
10 continue 10 continue
@ -26,10 +27,14 @@ BEGIN_PROVIDER [ double precision, t1_guess, (spin_occ_num,spin_vir_num) ]
read(iunit,*,end=20) i, a, amplitude read(iunit,*,end=20) i, a, amplitude
i = 2*i i = 2*i
a = 2*a - spin_occ_num a = 2*a - spin_occ_num
print '(I4,I4,F20.10,X,F20.10)', i,a,amplitude,t1_guess(i,a)
t1_guess(i,a) = amplitude t1_guess(i,a) = amplitude
enddo enddo
20 continue 20 continue
close(iunit) close(iunit)
else if (cc_guess == 2) then
call random_number(t1_guess)
t1_guess *= 1.d-3
endif endif
END_PROVIDER END_PROVIDER
@ -49,6 +54,7 @@ BEGIN_PROVIDER [ double precision, t2_guess, (spin_occ_num,spin_occ_num,spin_vir
integer :: i, j, a, b integer :: i, j, a, b
double precision :: amplitude double precision :: amplitude
t2_guess(:,:,:,:) = 0.d0
iunit = getunitandopen('t2','r') iunit = getunitandopen('t2','r')
read(iunit,*) read(iunit,*)
do do
@ -57,28 +63,57 @@ 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
t2_guess(i,j,a,b) = amplitude print '(I4,I4,I4,I4,F20.10,X,F20.10)', i,j,a,b,amplitude,t2_guess(i,j,a,b)
t2_guess(i,j,a,b) = amplitude
enddo enddo
10 continue 10 continue
print *, ''
do do
read(iunit,*,err=20) i, j, a, b, amplitude read(iunit,*,err=20) i, j, a, b, amplitude
i = 2*i i = 2*i
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
t2_guess(i,j,a,b) = amplitude print '(I4,I4,I4,I4,F20.10,X,F20.10)', i,j,a,b,amplitude,t2_guess(i,j,a,b)
t2_guess(i,j,a,b) = amplitude
enddo enddo
20 continue 20 continue
print *, ''
do do
read(iunit,*,end=30) i, j, a, b, amplitude read(iunit,*,end=30) i, j, a, b, amplitude
i = 2*i-1 i = 2*i-1
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
t2_guess(i,j,a,b) = amplitude print '(I4,I4,I4,I4,F20.10,X,F20.10)', i,j,a,b,amplitude,t2_guess(i,j,a,b)
t2_guess(i,j,a,b) = amplitude
t2_guess(i,j,b,a) = -amplitude
i = i+1
j = j-1
a = a+1
b = b-1
print '(I4,I4,I4,I4,F20.10,X,F20.10)', i,j,a,b,amplitude,t2_guess(i,j,a,b)
t2_guess(i,j,a,b) = amplitude
t2_guess(i,j,b,a) = -amplitude
enddo enddo
30 continue 30 continue
close(iunit) close(iunit)
print *, 'Non-zero amplitudes:'
do i=1,spin_occ_num
do j=1,spin_occ_num
do a=1,spin_vir_num
do b=1,spin_vir_num
if (dabs(t2_guess(i,j,a,b)) > 1.d-16) then
print *, i,j,a,b,t2_guess(i,j,a,b)
endif
enddo
enddo
enddo
enddo
else if (cc_guess == 2) then
call random_number(t2_guess)
t2_guess *= 1.d-3
endif endif
END_PROVIDER END_PROVIDER

0
devel/cc/CC.irp.f → devel/cc/cc.irp.f
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42
devel/cc/spatial_to_spin_ERI.irp.f
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@ -21,24 +21,34 @@ BEGIN_PROVIDER [ double precision, dbERI, (spin_mo_num,spin_mo_num,spin_mo_num,s
do r=1,spin_mo_num do r=1,spin_mo_num
do q=1,spin_mo_num do q=1,spin_mo_num
do p=1,spin_mo_num do p=1,spin_mo_num
pqrs = 0.d0
pqsr = 0.d0
if ( ( iand(p,1) == iand(r,1) ) .and. &
( iand(q,1) == iand(s,1) ) ) then
! pqrs = Kronecker_delta(mod(p,2),mod(r,2)) &
! * Kronecker_delta(mod(q,2),mod(s,2)) &
! * get_two_e_integral( &
pqrs = get_two_e_integral( &
(p+1)/2, &
(q+1)/2, &
(r+1)/2, &
(s+1)/2, &
mo_two_e_integrals_in_map)
endif
pqrs = Kronecker_delta(mod(p,2),mod(r,2)) & if ( ( iand(p,1) == iand(s,1) ) .and. &
* Kronecker_delta(mod(q,2),mod(s,2)) & ( iand(q,1) == iand(r,1) ) ) then
* get_two_e_integral( &
(p+1)/2, &
(q+1)/2, &
(r+1)/2, &
(s+1)/2, &
mo_two_e_integrals_in_map)
pqsr = Kronecker_delta(mod(p,2),mod(s,2)) & ! pqsr = Kronecker_delta(mod(p,2),mod(s,2)) &
* Kronecker_delta(mod(q,2),mod(r,2)) & ! * Kronecker_delta(mod(q,2),mod(r,2)) &
* get_two_e_integral( & ! * get_two_e_integral( &
(p+1)/2, & pqsr = get_two_e_integral( &
(q+1)/2, & (p+1)/2, &
(s+1)/2, & (q+1)/2, &
(r+1)/2, & (s+1)/2, &
mo_two_e_integrals_in_map) (r+1)/2, &
mo_two_e_integrals_in_map)
endif
dbERI(p,q,r,s) = pqrs - pqsr dbERI(p,q,r,s) = pqrs - pqsr
enddo enddo

38
stable/utilities/extract_amplitudes.irp.f
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@ -84,15 +84,24 @@ subroutine run
endif endif
if ( (s1 == 1).and.(s2 == 1) ) then if ( (s1 == 1).and.(s2 == 1) ) then
t2_aa(h1,h2,p1,p2) += phase * psi_coef(k,istate) * norm t2_aa(h1,h2,p1,p2) += phase * psi_coef(k,istate) * norm * 0.5d0
t2_aa(h1,h2,p2,p1) -= phase * psi_coef(k,istate) * norm * 0.5d0
t2_aa(h2,h1,p2,p1) += phase * psi_coef(k,istate) * norm * 0.5d0
t2_aa(h2,h1,p1,p2) -= phase * psi_coef(k,istate) * norm * 0.5d0
else if ( (s1 == 1).and.(s2 == 2) ) then else if ( (s1 == 1).and.(s2 == 2) ) then
t2_ab(h1,h2,p1,p2) += phase * psi_coef(k,istate) * norm t2_ab(h1,h2,p1,p2) += phase * psi_coef(k,istate) * norm * 0.5d0
t2_ab(h2,h1,p2,p1) += phase * psi_coef(k,istate) * norm * 0.5d0
else if ( (s1 == 2).and.(s2 == 1) ) then else if ( (s1 == 2).and.(s2 == 1) ) then
t2_ab(h2,h1,p2,p1) += phase * psi_coef(k,istate) * norm print *, irp_here, ': Bug!'
stop -1
else if ( (s1 == 2).and.(s2 == 2) ) then else if ( (s1 == 2).and.(s2 == 2) ) then
t2_bb(h1,h2,p1,p2) += phase * psi_coef(k,istate) * norm t2_bb(h1,h2,p1,p2) += phase * psi_coef(k,istate) * norm * 0.5d0
t2_bb(h1,h2,p2,p1) -= phase * psi_coef(k,istate) * norm * 0.5d0
t2_bb(h2,h1,p2,p1) += phase * psi_coef(k,istate) * norm * 0.5d0
t2_bb(h2,h1,p1,p2) -= phase * psi_coef(k,istate) * norm * 0.5d0
else else
print *, irp_here, ': Bug!' print *, irp_here, ': Bug!'
stop -2
endif endif
end select end select
@ -103,9 +112,14 @@ subroutine run
do a=elec_alpha_num+1, mo_num do a=elec_alpha_num+1, mo_num
do j=1,elec_alpha_num do j=1,elec_alpha_num
do i=1,elec_alpha_num do i=1,elec_alpha_num
t2_aa(i,j,a,b) -= t1_a(i,a)*t1_a(j,b) if ( (i == j).or.(a == b)) then
t2_bb(i,j,a,b) -= t1_b(i,a)*t1_b(j,b) t2_aa(i,j,a,b) = 0.d0
t2_ab(i,j,a,b) -= t1_a(i,a)*t1_b(j,b) t2_bb(i,j,a,b) = 0.d0
else
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)
endif
t2_ab(i,j,a,b) -= 0.5d0* (t1_a(i,a)*t1_b(j,b) + t1_b(i,a)*t1_a(j,b))
enddo enddo
enddo enddo
enddo enddo
@ -182,21 +196,21 @@ subroutine run
double precision :: e_cor double precision :: e_cor
double precision, external :: get_two_e_integral double precision, external :: get_two_e_integral
e_cor = 0.d0 e_cor = 0.d0
do b=elec_alpha_num+1, mo_num do b=elec_alpha_num+1, mo_num
do a=elec_alpha_num+1, mo_num do a=elec_alpha_num+1, mo_num
do j=1,elec_alpha_num do j=1,elec_alpha_num
do i=1,elec_alpha_num do i=1,elec_alpha_num
! The t1 terms are zero because HF ! The t1 terms are zero because HF
e_cor = e_cor + ( & e_cor = e_cor + 0.5d0*( &
t2_aa(i,j,a,b) + t2_bb(i,j,a,b) + & t2_aa(i,j,a,b) + t2_bb(i,j,a,b) + &
t1_a(i,a) * t1_a(j,b) + & t1_a(i,a) * t1_a(j,b) + &
t1_b(i,a) * t1_b(j,b) ) * ( & t1_b(i,a) * t1_b(j,b) ) * ( &
get_two_e_integral(i,j,a,b,mo_integrals_map) - & get_two_e_integral(i,j,a,b,mo_integrals_map) - &
get_two_e_integral(i,j,b,a,mo_integrals_map) ) get_two_e_integral(i,j,b,a,mo_integrals_map) )
e_cor = e_cor + ( & e_cor = e_cor + 1.0d0 * ( &
t2_ab(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) ) * &
get_two_e_integral(i,j,a,b,mo_integrals_map) get_two_e_integral(i,j,a,b,mo_integrals_map)
enddo enddo
enddo enddo