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Merge pull request #259 from Ydrnan/fix_cisd
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Fix cisd
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Anthony Scemama 2023-03-10 18:19:48 +01:00 committed by GitHub
commit d4ea7fe7e6
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2 changed files with 41 additions and 20 deletions
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2
src/cisd/30.cisd.bats
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@ -10,6 +10,8 @@ function run() {
qp set determinants n_states 2
qp set davidson threshold_davidson 1.e-12
qp set davidson n_states_diag 24
qp run cis
qp set_frozen_core
qp run cisd
energy1="$(qp get cisd energy | tr '[]' ' ' | cut -d ',' -f 1)"
energy2="$(qp get cisd energy | tr '[]' ' ' | cut -d ',' -f 2)"

59
src/cisd/cisd.irp.f
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@ -69,7 +69,9 @@ subroutine run
do i = 1,N_states
k = maxloc(dabs(psi_coef_sorted(1:N_det,i)),dim=1)
delta_E = CI_electronic_energy(i) - diag_h_mat_elem(psi_det_sorted(1,1,k),N_int)
cisdq(i) = CI_energy(i) + delta_E * (1.d0 - psi_coef_sorted(k,i)**2)
if (elec_alpha_num + elec_beta_num >= 4) then
cisdq(i) = CI_energy(i) + delta_E * (1.d0 - psi_coef_sorted(k,i)**2)
endif
enddo
print *, 'N_det = ', N_det
print*,''
@ -78,26 +80,43 @@ subroutine run
do i = 1,N_states
print *, i, CI_energy(i)
enddo
print*,''
print*,'******************************'
print *, 'CISD+Q Energies'
do i = 1,N_states
print *, i, cisdq(i)
enddo
if (elec_alpha_num + elec_beta_num >= 4) then
print*,''
print*,'******************************'
print *, 'CISD+Q Energies'
do i = 1,N_states
print *, i, cisdq(i)
enddo
endif
if (N_states > 1) then
print*,''
print*,'******************************'
print*,'Excitation energies (au) (CISD+Q)'
do i = 2, N_states
print*, i ,CI_energy(i) - CI_energy(1), cisdq(i) - cisdq(1)
enddo
print*,''
print*,'******************************'
print*,'Excitation energies (eV) (CISD+Q)'
do i = 2, N_states
print*, i ,(CI_energy(i) - CI_energy(1))/0.0367502d0, &
(cisdq(i) - cisdq(1)) / 0.0367502d0
enddo
if (elec_alpha_num + elec_beta_num >= 4) then
print*,''
print*,'******************************'
print*,'Excitation energies (au) (CISD+Q)'
do i = 2, N_states
print*, i ,CI_energy(i) - CI_energy(1), cisdq(i) - cisdq(1)
enddo
print*,''
print*,'******************************'
print*,'Excitation energies (eV) (CISD+Q)'
do i = 2, N_states
print*, i ,(CI_energy(i) - CI_energy(1)) * ha_to_ev, &
(cisdq(i) - cisdq(1)) * ha_to_ev
enddo
else
print*,''
print*,'******************************'
print*,'Excitation energies (au) (CISD)'
do i = 2, N_states
print*, i ,CI_energy(i) - CI_energy(1)
enddo
print*,''
print*,'******************************'
print*,'Excitation energies (eV) (CISD)'
do i = 2, N_states
print*, i ,(CI_energy(i) - CI_energy(1)) * ha_to_ev
enddo
endif
endif
end