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f0a02e3cf2 | |||
7b7db6786f |
36
devel/sr_correction/density_matrices.irp.f
Normal file
36
devel/sr_correction/density_matrices.irp.f
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@ -0,0 +1,36 @@
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BEGIN_PROVIDER [ double precision, two_e_dm_mo_singlet, (mo_num, mo_num, mo_num, mo_num) ]
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implicit none
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BEGIN_DOC
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! Ps(r1,r2,r1',r2') = 1/2 (P(r1,r2,r1',r2') + P(r1,r2,r2',r1'))
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END_DOC
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integer :: i,j,k,l
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do l=1,mo_num
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do k=1,mo_num
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do j=1,mo_num
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do i=1,mo_num
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two_e_dm_mo_singlet(i,j,k,l) = 0.5d0 * (two_e_dm_mo(i,j,k,l) + two_e_dm_mo(i,j,l,k))
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enddo
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, two_e_dm_mo_triplet, (mo_num, mo_num, mo_num, mo_num) ]
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implicit none
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BEGIN_DOC
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! Ps(r1,r2,r1',r2') = 1/2 (P(r1,r2,r1',r2') - P(r1,r2,r2',r1'))
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END_DOC
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integer :: i,j,k,l
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do l=1,mo_num
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do k=1,mo_num
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do j=1,mo_num
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do i=1,mo_num
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two_e_dm_mo_triplet(i,j,k,l) = 0.5d0 * (two_e_dm_mo(i,j,k,l) - two_e_dm_mo(i,j,l,k))
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enddo
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enddo
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enddo
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enddo
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END_PROVIDER
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@ -64,17 +64,57 @@ BEGIN_PROVIDER [ double precision, correction_alpha_0 ]
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! alpha_0(mu) * <Psi(mu)|W_bar_mu|Psi(mu)>
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END_DOC
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double precision :: one_e, two_e
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integer :: k,l
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double precision :: c0
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double precision, external :: ddot
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c0 = 0.5d0 * alpha_coef(0)
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correction_alpha_0 = 0.d0
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do l=1,mo_num
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do k=1,mo_num
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correction_alpha_0 += c0 * ddot (mo_num*mo_num, two_e_dm_mo(1,1,k,l), 1, W_bar_mu(1,1,k,l), 1)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, correction_alpha_1 ]
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implicit none
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BEGIN_DOC
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! alpha_0(mu) * <Psi(mu)|W_bar_mu|Psi(mu)>_s + alpha_1(mu) * <Psi(mu)|W_bar_mu|Psi(mu)>_t
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END_DOC
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double precision :: c1, c0
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integer :: k,l
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double precision, external :: ddot
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correction_alpha_0 = 0.d0
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c0 = 0.5d0 * alpha_coef(0)
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c1 = 0.5d0 * alpha_coef(1)
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correction_alpha_1 = 0.d0
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do l=1,mo_num
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do k=1,mo_num
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correction_alpha_0 += 0.5d0 * ddot (mo_num*mo_num, two_e_dm_mo(1,1,k,l), 1, W_bar_mu(1,1,k,l), 1)
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correction_alpha_1 += c0 * ddot (mo_num*mo_num, two_e_dm_mo_singlet(1,1,k,l), 1, W_bar_mu(1,1,k,l), 1)
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correction_alpha_1 += c1 * ddot (mo_num*mo_num, two_e_dm_mo_triplet(1,1,k,l), 1, W_bar_mu(1,1,k,l), 1)
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enddo
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enddo
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correction_alpha_0 = correction_alpha_0*alpha_coef(0)
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, correction_mu ]
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implicit none
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BEGIN_DOC
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! alpha_0(mu) * <Psi(mu)|W_bar_mu|Psi(mu)>
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END_DOC
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integer :: k,l
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double precision :: c0
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double precision, external :: ddot
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c0 = 0.5d0
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correction_mu = 0.d0
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do l=1,mo_num
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do k=1,mo_num
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correction_mu += c0 * ddot (mo_num*mo_num, two_e_dm_mo(1,1,k,l), 1, W_bar_mu(1,1,k,l), 1)
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enddo
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enddo
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END_PROVIDER
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@ -8,7 +8,19 @@ end
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subroutine run
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implicit none
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print *, '---'
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print *, 'mu', mu_erf
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print *, 'E(mu)', energy_mu
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print *, 'correction', correction_alpha_0
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print *, 'E = ', energy_mu + correction_alpha_0
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print *, '---'
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print *, 'W_bar(mu)', correction_mu
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print *, 'E(mu) + <W_bar(mu)>', energy_mu + correction_mu
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print *, '---'
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print *, 'alpha_0', alpha_coef(0)
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print *, 'correction 0', correction_alpha_0
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print *, 'E(mu) + alpha_0 <W_bar(mu)> = ', energy_mu + correction_alpha_0
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print *, '---'
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print *, 'alpha_1', alpha_coef(1)
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print *, 'correction 1', correction_alpha_1
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print *, 'E(mu) + alpha_0 <W_bar(mu)>_s + alpha_1 <W_bar(mu)>_t = ', energy_mu + correction_alpha_1
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print *, '---'
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end
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