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Better selection

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This commit is contained in:
Manu 2014-06-05 02:45:31 +02:00
parent e91d11a6af
commit f985e07211
4 changed files with 31 additions and 11 deletions
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6
setup_environment.sh
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@ -5,6 +5,9 @@
# Mon Apr 7 15:41:19 CEST 2014
QPACKAGE_ROOT=${PWD}
echo $QPACKAGE_ROOT
IRPF90=${QPACKAGE_ROOT}/irpf90/bin/irpf90
echo $IRPF90
if [[ -z ${IRPF90} ]] ;
then
@ -16,6 +19,7 @@ then
exit 1
fi
fi
echo $IRPF90
cat << EOF > quantum_package.rc
export IRPF90=${IRPF90}
@ -34,6 +38,6 @@ fi
if [[ ! -d ${QPACKAGE_ROOT}/EZFIO ]]
then
echo "Error in IRPF90 installation"
echo "Error in EZFIO installation"
exit 1
fi

10
src/CISD_SC2_selected/H_apply.irp.f Normal file
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@ -0,0 +1,10 @@
use bitmasks
BEGIN_SHELL [ /usr/bin/env python ]
from generate_h_apply import *
from perturbation import perturbations
s = H_apply("PT2",openmp=True)
s.set_perturbation("epstein_nesbet_sc2_projected")
print s
END_SHELL

11
src/CISD_SC2_selected/cisd_sc2_selection.irp.f
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@ -13,7 +13,7 @@ program cisd_sc2_selected
pt2 = 1.d0
perturbation = "epstein_nesbet_sc2_projected"
E_old(1) = HF_energy
do while (maxval(abs(pt2(1:N_st))) > 1.d-10)
do while (maxval(abs(pt2(1:N_st))) > 1.d-2)
print*,'----'
print*,''
call H_apply_cisd_selection(perturbation,pt2, norm_pert, H_pert_diag, N_st)
@ -34,6 +34,10 @@ program cisd_sc2_selected
exit
endif
enddo
print*,'coucou'
pt2 = 0.d0
call H_apply_PT2(pt2, norm_pert, H_pert_diag, N_st)
do i = 1, N_st
max = 0.d0
@ -51,9 +55,9 @@ program cisd_sc2_selected
integer :: imax
print *, 'PT2(SC2) = ', pt2(i)
print *, 'E(SC2) = ', CI_SC2_energy(i)
print *, 'E_before(SC2)+PT2(SC2) = ', (E_old(i)+pt2(i))
print *, 'E_before(SC2)+PT2(SC2) = ', (CI_SC2_energy(i)+pt2(i))
if(i==1)then
print *, 'E(SC2)+PT2(projctd)SC2 = ', (E_old(i)+H_pert_diag(i))
print *, 'E(SC2)+PT2(projctd)SC2 = ', (CI_SC2_energy(i)+H_pert_diag(i))
endif
print*,'greater coeficient of the state : ',dabs(psi_coef(imax,i))
@ -61,5 +65,6 @@ program cisd_sc2_selected
print*,'degree of excitation of such determinant : ',degree
enddo
print*,'coucou'
deallocate(pt2,norm_pert,H_pert_diag)
end

15
src/Perturbation/pert_sc2.irp.f
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@ -55,14 +55,15 @@ subroutine pt2_epstein_nesbet_SC2_projected(det_pert,c_pert,e_2_pert,H_pert_diag
do i =2,N_st
H_pert_diag(i) = h
if(CI_SC2_electronic_energy(i)>h.and.CI_SC2_electronic_energy(i).ne.0.d0)then
c_pert(i) = -1.d0
e_2_pert(i) = -2.d0
else if (dabs(CI_SC2_electronic_energy(i) - h) > 1.d-6) then
c_pert(i) = i_H_psi_array(i) / (CI_SC2_electronic_energy(i) - h)
e_2_pert(i) = c_pert(i) * i_H_psi_array(i)
! if(CI_SC2_electronic_energy(i)>h.and.CI_SC2_electronic_energy(i).ne.0.d0)then
! c_pert(i) = -1.d0
! e_2_pert(i) = -2.d0
! else if (dabs(CI_SC2_electronic_energy(i) - h) > 1.d-6) then
if (dabs(CI_SC2_electronic_energy(i) - h) > 1.d-6) then
c_pert(i) = i_H_psi_array(i) / (-dabs(CI_SC2_electronic_energy(i) - h))
e_2_pert(i) = (c_pert(i) * i_H_psi_array(i))
else
c_pert(i) = -1.d0
c_pert(i) = i_H_psi_array(i)
e_2_pert(i) = -dabs(i_H_psi_array(i))
endif
enddo