LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2025-01-02 08:35:38 +01:00
Code Releases Activity

Merge pull request #259 from Ydrnan/fix_cisd
Some checks reported errors
continuous-integration/drone/push Build was killed
Details

Browse Source 
Fix cisd
This commit is contained in:
Anthony Scemama 2023-03-10 18:19:48 +01:00 committed by GitHub
commit d4ea7fe7e6
No known key found for this signature in database
GPG Key ID: 4AEE18F83AFDEB23
2 changed files with 41 additions and 20 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
src/cisd/30.cisd.bats
View File

@ -10,6 +10,8 @@ function run() {
qp set determinants n_states 2 qp set determinants n_states 2
qp set davidson threshold_davidson 1.e-12 qp set davidson threshold_davidson 1.e-12
qp set davidson n_states_diag 24 qp set davidson n_states_diag 24
qp run cis
qp set_frozen_core
qp run cisd qp run cisd
energy1="$(qp get cisd energy | tr '[]' ' ' | cut -d ',' -f 1)" energy1="$(qp get cisd energy | tr '[]' ' ' | cut -d ',' -f 1)"
energy2="$(qp get cisd energy | tr '[]' ' ' | cut -d ',' -f 2)" energy2="$(qp get cisd energy | tr '[]' ' ' | cut -d ',' -f 2)"

59
src/cisd/cisd.irp.f
View File

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