Fixed singles when no beta exc
continuous-integration/drone/push Build is failing
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continuous-integration/drone/push Build is failing
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@ -1,7 +1,7 @@
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#!/usr/bin/env python3
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"""
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Save the .o from a .f90
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and is the .o is asked a second time, retur it
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and is the .o is asked a second time, return it
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Take in argv command like:
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ifort -g -openmp -I IRPF90_temp/Ezfio_files/ -c IRPF90_temp/Integrals_Monoelec/kin_ao_ints.irp.module.F90 -o IRPF90_temp/Integrals_Monoelec/kin_ao_ints.irp.module.o
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"""
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@ -88,6 +88,10 @@ subroutine select_connected(i_generator,E0,pt2_data,b,subset,csubset)
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particle_mask(k,1) = iand(generators_bitmask(k,1,s_part), not(psi_det_generators(k,1,i_generator)) )
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particle_mask(k,2) = iand(generators_bitmask(k,2,s_part), not(psi_det_generators(k,2,i_generator)) )
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enddo
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if ((subset == 1).and.(sum(hole_mask(:,2)) == 0_bit_kind)) then
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! No beta electron to excite
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call select_singles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2_data,b)
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endif
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call select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2_data,b,subset,csubset)
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deallocate(fock_diag_tmp)
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end subroutine
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@ -142,7 +146,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
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use selection_types
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implicit none
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BEGIN_DOC
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! WARNING /!\ : It is assumed that the generators and selectors are psi_det_sorted
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! WARNING /!\ : It is assumed that the generators and selectors are psi_det_sorted
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END_DOC
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integer, intent(in) :: i_generator, subset, csubset
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@ -237,7 +241,6 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
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enddo
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! Iterate on 0S alpha, and find betas TQ such that exc_degree <= 4
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! Remove also contributions < 1.d-20)
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do j=1,N_det_alpha_unique
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call get_excitation_degree_spin(psi_det_alpha_unique(1,j), &
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psi_det_generators(1,1,i_generator), nt, N_int)
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@ -480,7 +483,9 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
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do s2=s1,2
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sp = s1
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if(s1 /= s2) sp = 3
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if(s1 /= s2) then
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sp = 3
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endif
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ib = 1
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if(s1 == s2) ib = i1+1
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@ -528,7 +533,10 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
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deallocate(preinteresting, prefullinteresting, interesting, fullinteresting)
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deallocate(banned, bannedOrb,mat)
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end subroutine
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subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2_data, mat, buf)
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BEGIN_TEMPLATE
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subroutine fill_buffer_$DOUBLE(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2_data, mat, buf)
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use bitmasks
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use selection_types
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implicit none
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@ -562,7 +570,20 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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s1 = sp
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s2 = sp
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end if
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call apply_holes(psi_det_generators(1,1,i_generator), s1, h1, s2, h2, mask, ok, N_int)
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if ($IS_DOUBLE) then
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if (h2 == 0) then
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print *, 'h2=0 in '//trim(irp_here)
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stop
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endif
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call apply_holes(psi_det_generators(1,1,i_generator), s1, h1, s2, h2, mask, ok, N_int)
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else
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if (h2 /= 0) then
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print *, 'h2 /= in '//trim(irp_here)
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stop
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endif
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call apply_hole(psi_det_generators(1,1,i_generator), s1, h1, mask, ok, N_int)
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endif
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E_shift = 0.d0
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if (h0_type == 'CFG') then
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@ -570,12 +591,15 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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E_shift = psi_det_Hii(i_generator) - psi_configuration_Hii(j)
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endif
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do p1=1,mo_num
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if(bannedOrb(p1, s1)) cycle
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$DO_p1
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! do p1=1,mo_num
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if (bannedOrb(p1, s1)) cycle
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ib = 1
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if(sp /= 3) ib = p1+1
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do p2=ib,mo_num
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$DO_p2
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! do p2=ib,mo_num
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! -----
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! /!\ Generating only single excited determinants doesn't work because a
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@ -584,9 +608,10 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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! detected as already generated when generating in the future with a
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! double excitation.
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! -----
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if(bannedOrb(p2, s2)) cycle
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if(banned(p1,p2)) cycle
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if ($IS_DOUBLE) then
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if(bannedOrb(p2, s2)) cycle
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if(banned(p1,p2)) cycle
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endif
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if(pseudo_sym)then
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if(dabs(mat(1, p1, p2)).lt.thresh_sym)then
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@ -596,7 +621,11 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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val = maxval(abs(mat(1:N_states, p1, p2)))
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if( val == 0d0) cycle
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call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
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if ($IS_DOUBLE) then
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call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
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else
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call apply_particle(mask, s1, p1, det, ok, N_int)
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endif
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if (do_only_cas) then
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integer, external :: number_of_holes, number_of_particles
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@ -797,7 +826,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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case(5)
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! Variance selection
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if (h0_type == 'CFG') then
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w = min(w, - alpha_h_psi * alpha_h_psi * s_weight(istate,istate)) &
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w = min(w, - alpha_h_psi * alpha_h_psi * s_weight(istate,istate)) &
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/ c0_weight(istate)
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else
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w = min(w, - alpha_h_psi * alpha_h_psi * s_weight(istate,istate))
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@ -857,10 +886,19 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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if(w <= buf%mini) then
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call add_to_selection_buffer(buf, det, w)
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end if
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end do
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end do
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! enddo
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$ENDDO_p1
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! enddo
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$ENDDO_p2
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end
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SUBST [ DOUBLE , DO_p1 , ENDDO_p1 , DO_p2 , ENDDO_p2 , IS_DOUBLE ]
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double ; do p1=1,mo_num ; enddo ; do p2=ib,mo_num ; enddo ; .True. ;;
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single ; do p1=1,mo_num ; enddo ; p2=1 ; ; .False. ;;
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END_TEMPLATE
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subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, interesting)
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use bitmasks
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implicit none
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@ -882,6 +920,7 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
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PROVIDE psi_selectors_coef_transp psi_det_sorted
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mat = 0d0
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p=0
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do i=1,N_int
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negMask(i,1) = not(mask(i,1))
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@ -1435,7 +1474,7 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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p1 = p(1,sp)
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p2 = p(2,sp)
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do puti=1, mo_num
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if(bannedOrb(puti, sp)) cycle
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if (bannedOrb(puti, sp)) cycle
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call get_mo_two_e_integrals(puti,p2,p1,mo_num,hij_cache1,mo_integrals_map)
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call get_mo_two_e_integrals(puti,p1,p2,mo_num,hij_cache2,mo_integrals_map)
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do putj=puti+1, mo_num
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@ -1446,7 +1485,7 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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call i_h_j(gen, det, N_int, hij)
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if (hij == 0.d0) cycle
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else
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hij = (mo_two_e_integral(p1, p2, puti, putj) - mo_two_e_integral(p2, p1, puti, putj))
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hij = hij_cache1(putj) - hij_cache2(putj)
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if (hij == 0.d0) cycle
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hij = hij * get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2, N_int)
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end if
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@ -1506,7 +1545,7 @@ subroutine spot_isinwf(mask, det, i_gen, N, banned, fullMatch, interesting)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Identify the determinants in det which are in the internal space. These are
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! Identify the determinants in det that are in the internal space. These are
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! the determinants that can be produced by creating two particles on the mask.
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END_DOC
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@ -1534,7 +1573,7 @@ subroutine spot_isinwf(mask, det, i_gen, N, banned, fullMatch, interesting)
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if(iand(det(j,2,i), mask(j,2)) /= mask(j, 2)) cycle genl
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end do
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! If det(i) < det(i_gen), it hs already been considered
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! If det(i) < det(i_gen), it has already been considered
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if(interesting(i) < i_gen) then
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fullMatch = .true.
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return
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@ -1585,352 +1624,4 @@ end
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! OLD unoptimized routines for debugging
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! ======================================
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subroutine get_d0_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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use bitmasks
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implicit none
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integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2)
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integer(bit_kind), intent(in) :: phasemask(N_int,2)
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logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2)
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integer(bit_kind) :: det(N_int, 2)
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double precision, intent(in) :: coefs(N_states)
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double precision, intent(inout) :: mat(N_states, mo_num, mo_num)
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integer, intent(in) :: h(0:2,2), p(0:4,2), sp
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integer :: i, j, s, h1, h2, p1, p2, puti, putj
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double precision :: hij, phase
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double precision, external :: get_phase_bi, mo_two_e_integral
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logical :: ok
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integer :: bant
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bant = 1
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if(sp == 3) then ! AB
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h1 = p(1,1)
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h2 = p(1,2)
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do p1=1, mo_num
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if(bannedOrb(p1, 1)) cycle
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do p2=1, mo_num
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if(bannedOrb(p2,2)) cycle
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if(banned(p1, p2, bant)) cycle ! rentable?
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if(p1 == h1 .or. p2 == h2) then
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call apply_particles(mask, 1,p1,2,p2, det, ok, N_int)
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call i_h_j(gen, det, N_int, hij)
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else
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phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int)
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hij = mo_two_e_integral(p1, p2, h1, h2) * phase
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end if
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mat(:, p1, p2) = mat(:, p1, p2) + coefs(:) * hij
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end do
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end do
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else ! AA BB
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p1 = p(1,sp)
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p2 = p(2,sp)
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do puti=1, mo_num
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if(bannedOrb(puti, sp)) cycle
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do putj=puti+1, mo_num
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if(bannedOrb(putj, sp)) cycle
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if(banned(puti, putj, bant)) cycle ! rentable?
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if(puti == p1 .or. putj == p2 .or. puti == p2 .or. putj == p1) then
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call apply_particles(mask, sp,puti,sp,putj, det, ok, N_int)
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call i_h_j(gen, det, N_int, hij)
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else
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hij = (mo_two_e_integral(p1, p2, puti, putj) - mo_two_e_integral(p2, p1, puti, putj))* get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2, N_int)
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end if
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mat(:, puti, putj) = mat(:, puti, putj) + coefs(:) * hij
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end do
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end do
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end if
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end
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subroutine get_d1_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
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use bitmasks
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implicit none
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integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2)
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integer(bit_kind), intent(in) :: phasemask(N_int,2)
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logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2)
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integer(bit_kind) :: det(N_int, 2)
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double precision, intent(in) :: coefs(N_states)
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double precision, intent(inout) :: mat(N_states, mo_num, mo_num)
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integer, intent(in) :: h(0:2,2), p(0:4,2), sp
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double precision :: hij, tmp_row(N_states, mo_num), tmp_row2(N_states, mo_num)
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double precision, external :: get_phase_bi, mo_two_e_integral
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logical :: ok
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logical, allocatable :: lbanned(:,:)
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integer :: puti, putj, ma, mi, s1, s2, i, i1, i2, j
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integer :: hfix, pfix, h1, h2, p1, p2, ib
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integer, parameter :: turn2(2) = (/2,1/)
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integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/))
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integer :: bant
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allocate (lbanned(mo_num, 2))
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lbanned = bannedOrb
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do i=1, p(0,1)
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lbanned(p(i,1), 1) = .true.
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end do
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do i=1, p(0,2)
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lbanned(p(i,2), 2) = .true.
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end do
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ma = 1
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if(p(0,2) >= 2) ma = 2
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mi = turn2(ma)
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bant = 1
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if(sp == 3) then
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!move MA
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if(ma == 2) bant = 2
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puti = p(1,mi)
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hfix = h(1,ma)
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p1 = p(1,ma)
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p2 = p(2,ma)
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if(.not. bannedOrb(puti, mi)) then
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tmp_row = 0d0
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do putj=1, hfix-1
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if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle
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hij = (mo_two_e_integral(p1, p2, putj, hfix)-mo_two_e_integral(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int)
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tmp_row(1:N_states,putj) = tmp_row(1:N_states,putj) + hij * coefs(1:N_states)
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end do
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do putj=hfix+1, mo_num
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if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle
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hij = (mo_two_e_integral(p1, p2, hfix, putj)-mo_two_e_integral(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int)
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tmp_row(1:N_states,putj) = tmp_row(1:N_states,putj) + hij * coefs(1:N_states)
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end do
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if(ma == 1) then
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mat(1:N_states,1:mo_num,puti) = mat(1:N_states,1:mo_num,puti) + tmp_row(1:N_states,1:mo_num)
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else
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mat(1:N_states,puti,1:mo_num) = mat(1:N_states,puti,1:mo_num) + tmp_row(1:N_states,1:mo_num)
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end if
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end if
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!MOVE MI
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pfix = p(1,mi)
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tmp_row = 0d0
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tmp_row2 = 0d0
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do puti=1,mo_num
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if(lbanned(puti,mi)) cycle
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!p1 fixed
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putj = p1
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if(.not. banned(putj,puti,bant)) then
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hij = mo_two_e_integral(p2,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix, N_int)
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tmp_row(:,puti) = tmp_row(:,puti) + hij * coefs(:)
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end if
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putj = p2
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if(.not. banned(putj,puti,bant)) then
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hij = mo_two_e_integral(p1,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix, N_int)
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tmp_row2(:,puti) = tmp_row2(:,puti) + hij * coefs(:)
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end if
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end do
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if(mi == 1) then
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mat(:,:,p1) = mat(:,:,p1) + tmp_row(:,:)
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mat(:,:,p2) = mat(:,:,p2) + tmp_row2(:,:)
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else
|
||||
mat(:,p1,:) = mat(:,p1,:) + tmp_row(:,:)
|
||||
mat(:,p2,:) = mat(:,p2,:) + tmp_row2(:,:)
|
||||
end if
|
||||
else
|
||||
if(p(0,ma) == 3) then
|
||||
do i=1,3
|
||||
hfix = h(1,ma)
|
||||
puti = p(i, ma)
|
||||
p1 = p(turn3(1,i), ma)
|
||||
p2 = p(turn3(2,i), ma)
|
||||
tmp_row = 0d0
|
||||
do putj=1,hfix-1
|
||||
if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle
|
||||
hij = (mo_two_e_integral(p1, p2, putj, hfix)-mo_two_e_integral(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int)
|
||||
tmp_row(:,putj) = tmp_row(:,putj) + hij * coefs(:)
|
||||
end do
|
||||
do putj=hfix+1,mo_num
|
||||
if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle
|
||||
hij = (mo_two_e_integral(p1, p2, hfix, putj)-mo_two_e_integral(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int)
|
||||
tmp_row(:,putj) = tmp_row(:,putj) + hij * coefs(:)
|
||||
end do
|
||||
|
||||
mat(:, :puti-1, puti) = mat(:, :puti-1, puti) + tmp_row(:,:puti-1)
|
||||
mat(:, puti, puti:) = mat(:, puti, puti:) + tmp_row(:,puti:)
|
||||
end do
|
||||
else
|
||||
hfix = h(1,mi)
|
||||
pfix = p(1,mi)
|
||||
p1 = p(1,ma)
|
||||
p2 = p(2,ma)
|
||||
tmp_row = 0d0
|
||||
tmp_row2 = 0d0
|
||||
do puti=1,mo_num
|
||||
if(lbanned(puti,ma)) cycle
|
||||
putj = p2
|
||||
if(.not. banned(puti,putj,1)) then
|
||||
hij = mo_two_e_integral(pfix, p1, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1, N_int)
|
||||
tmp_row(:,puti) = tmp_row(:,puti) + hij * coefs(:)
|
||||
end if
|
||||
|
||||
putj = p1
|
||||
if(.not. banned(puti,putj,1)) then
|
||||
hij = mo_two_e_integral(pfix, p2, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2, N_int)
|
||||
tmp_row2(:,puti) = tmp_row2(:,puti) + hij * coefs(:)
|
||||
end if
|
||||
end do
|
||||
mat(:,:p2-1,p2) = mat(:,:p2-1,p2) + tmp_row(:,:p2-1)
|
||||
mat(:,p2,p2:) = mat(:,p2,p2:) + tmp_row(:,p2:)
|
||||
mat(:,:p1-1,p1) = mat(:,:p1-1,p1) + tmp_row2(:,:p1-1)
|
||||
mat(:,p1,p1:) = mat(:,p1,p1:) + tmp_row2(:,p1:)
|
||||
end if
|
||||
end if
|
||||
deallocate(lbanned)
|
||||
|
||||
!! MONO
|
||||
if(sp == 3) then
|
||||
s1 = 1
|
||||
s2 = 2
|
||||
else
|
||||
s1 = sp
|
||||
s2 = sp
|
||||
end if
|
||||
|
||||
do i1=1,p(0,s1)
|
||||
ib = 1
|
||||
if(s1 == s2) ib = i1+1
|
||||
do i2=ib,p(0,s2)
|
||||
p1 = p(i1,s1)
|
||||
p2 = p(i2,s2)
|
||||
if(bannedOrb(p1, s1) .or. bannedOrb(p2, s2) .or. banned(p1, p2, 1)) cycle
|
||||
call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
|
||||
call i_h_j(gen, det, N_int, hij)
|
||||
mat(:, p1, p2) = mat(:, p1, p2) + coefs(:) * hij
|
||||
end do
|
||||
end do
|
||||
end
|
||||
|
||||
subroutine get_d2_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
||||
integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2)
|
||||
integer(bit_kind), intent(in) :: phasemask(2,N_int)
|
||||
logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2)
|
||||
double precision, intent(in) :: coefs(N_states)
|
||||
double precision, intent(inout) :: mat(N_states, mo_num, mo_num)
|
||||
integer, intent(in) :: h(0:2,2), p(0:4,2), sp
|
||||
|
||||
double precision, external :: get_phase_bi, mo_two_e_integral
|
||||
|
||||
integer :: i, j, tip, ma, mi, puti, putj
|
||||
integer :: h1, h2, p1, p2, i1, i2
|
||||
double precision :: hij, phase
|
||||
|
||||
integer, parameter:: turn2d(2,3,4) = reshape((/0,0, 0,0, 0,0, 3,4, 0,0, 0,0, 2,4, 1,4, 0,0, 2,3, 1,3, 1,2 /), (/2,3,4/))
|
||||
integer, parameter :: turn2(2) = (/2, 1/)
|
||||
integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/))
|
||||
|
||||
integer :: bant
|
||||
bant = 1
|
||||
|
||||
tip = p(0,1) * p(0,2)
|
||||
|
||||
ma = sp
|
||||
if(p(0,1) > p(0,2)) ma = 1
|
||||
if(p(0,1) < p(0,2)) ma = 2
|
||||
mi = mod(ma, 2) + 1
|
||||
|
||||
if(sp == 3) then
|
||||
if(ma == 2) bant = 2
|
||||
|
||||
if(tip == 3) then
|
||||
puti = p(1, mi)
|
||||
do i = 1, 3
|
||||
putj = p(i, ma)
|
||||
if(banned(putj,puti,bant)) cycle
|
||||
i1 = turn3(1,i)
|
||||
i2 = turn3(2,i)
|
||||
p1 = p(i1, ma)
|
||||
p2 = p(i2, ma)
|
||||
h1 = h(1, ma)
|
||||
h2 = h(2, ma)
|
||||
|
||||
hij = (mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int)
|
||||
if(ma == 1) then
|
||||
mat(:, putj, puti) = mat(:, putj, puti) + coefs(:) * hij
|
||||
else
|
||||
mat(:, puti, putj) = mat(:, puti, putj) + coefs(:) * hij
|
||||
end if
|
||||
end do
|
||||
else
|
||||
h1 = h(1,1)
|
||||
h2 = h(1,2)
|
||||
do j = 1,2
|
||||
putj = p(j, 2)
|
||||
p2 = p(turn2(j), 2)
|
||||
do i = 1,2
|
||||
puti = p(i, 1)
|
||||
|
||||
if(banned(puti,putj,bant)) cycle
|
||||
p1 = p(turn2(i), 1)
|
||||
|
||||
hij = mo_two_e_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2,N_int)
|
||||
mat(:, puti, putj) = mat(:, puti, putj) + coefs(:) * hij
|
||||
end do
|
||||
end do
|
||||
end if
|
||||
|
||||
else
|
||||
if(tip == 0) then
|
||||
h1 = h(1, ma)
|
||||
h2 = h(2, ma)
|
||||
do i=1,3
|
||||
puti = p(i, ma)
|
||||
do j=i+1,4
|
||||
putj = p(j, ma)
|
||||
if(banned(puti,putj,1)) cycle
|
||||
|
||||
i1 = turn2d(1, i, j)
|
||||
i2 = turn2d(2, i, j)
|
||||
p1 = p(i1, ma)
|
||||
p2 = p(i2, ma)
|
||||
hij = (mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2,N_int)
|
||||
mat(:, puti, putj) = mat(:, puti, putj) + coefs(:) * hij
|
||||
end do
|
||||
end do
|
||||
else if(tip == 3) then
|
||||
h1 = h(1, mi)
|
||||
h2 = h(1, ma)
|
||||
p1 = p(1, mi)
|
||||
do i=1,3
|
||||
puti = p(turn3(1,i), ma)
|
||||
putj = p(turn3(2,i), ma)
|
||||
if(banned(puti,putj,1)) cycle
|
||||
p2 = p(i, ma)
|
||||
|
||||
hij = mo_two_e_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2,N_int)
|
||||
mat(:, min(puti, putj), max(puti, putj)) = mat(:, min(puti, putj), max(puti, putj)) + coefs(:) * hij
|
||||
end do
|
||||
else ! tip == 4
|
||||
puti = p(1, sp)
|
||||
putj = p(2, sp)
|
||||
if(.not. banned(puti,putj,1)) then
|
||||
p1 = p(1, mi)
|
||||
p2 = p(2, mi)
|
||||
h1 = h(1, mi)
|
||||
h2 = h(2, mi)
|
||||
hij = (mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2,N_int)
|
||||
mat(:, puti, putj) = mat(:, puti, putj) + coefs(:) * hij
|
||||
end if
|
||||
end if
|
||||
end if
|
||||
end
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -0,0 +1,350 @@
|
|||
|
||||
! OLD unoptimized routines for debugging
|
||||
! ======================================
|
||||
|
||||
subroutine get_d0_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
||||
integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2)
|
||||
integer(bit_kind), intent(in) :: phasemask(N_int,2)
|
||||
logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2)
|
||||
integer(bit_kind) :: det(N_int, 2)
|
||||
double precision, intent(in) :: coefs(N_states)
|
||||
double precision, intent(inout) :: mat(N_states, mo_num, mo_num)
|
||||
integer, intent(in) :: h(0:2,2), p(0:4,2), sp
|
||||
|
||||
integer :: i, j, s, h1, h2, p1, p2, puti, putj
|
||||
double precision :: hij, phase
|
||||
double precision, external :: get_phase_bi, mo_two_e_integral
|
||||
logical :: ok
|
||||
|
||||
integer :: bant
|
||||
bant = 1
|
||||
|
||||
|
||||
if(sp == 3) then ! AB
|
||||
h1 = p(1,1)
|
||||
h2 = p(1,2)
|
||||
do p1=1, mo_num
|
||||
if(bannedOrb(p1, 1)) cycle
|
||||
do p2=1, mo_num
|
||||
if(bannedOrb(p2,2)) cycle
|
||||
if(banned(p1, p2, bant)) cycle ! rentable?
|
||||
if(p1 == h1 .or. p2 == h2) then
|
||||
call apply_particles(mask, 1,p1,2,p2, det, ok, N_int)
|
||||
call i_h_j(gen, det, N_int, hij)
|
||||
else
|
||||
phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int)
|
||||
hij = mo_two_e_integral(p1, p2, h1, h2) * phase
|
||||
end if
|
||||
mat(:, p1, p2) = mat(:, p1, p2) + coefs(:) * hij
|
||||
end do
|
||||
end do
|
||||
else ! AA BB
|
||||
p1 = p(1,sp)
|
||||
p2 = p(2,sp)
|
||||
do puti=1, mo_num
|
||||
! do not cycle here? otherwise singles will be missed??
|
||||
if(bannedOrb(puti, sp)) cycle
|
||||
do putj=puti+1, mo_num
|
||||
if(bannedOrb(putj, sp)) cycle
|
||||
if(banned(puti, putj, bant)) cycle ! rentable?
|
||||
if(puti == p1 .or. putj == p2 .or. puti == p2 .or. putj == p1) then
|
||||
call apply_particles(mask, sp,puti,sp,putj, det, ok, N_int)
|
||||
call i_h_j(gen, det, N_int, hij)
|
||||
else
|
||||
hij = (mo_two_e_integral(p1, p2, puti, putj) - mo_two_e_integral(p2, p1, puti, putj))* get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2, N_int)
|
||||
end if
|
||||
mat(:, puti, putj) = mat(:, puti, putj) + coefs(:) * hij
|
||||
end do
|
||||
end do
|
||||
end if
|
||||
end
|
||||
|
||||
subroutine get_d1_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
||||
integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2)
|
||||
integer(bit_kind), intent(in) :: phasemask(N_int,2)
|
||||
logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2)
|
||||
integer(bit_kind) :: det(N_int, 2)
|
||||
double precision, intent(in) :: coefs(N_states)
|
||||
double precision, intent(inout) :: mat(N_states, mo_num, mo_num)
|
||||
integer, intent(in) :: h(0:2,2), p(0:4,2), sp
|
||||
double precision :: hij, tmp_row(N_states, mo_num), tmp_row2(N_states, mo_num)
|
||||
double precision, external :: get_phase_bi, mo_two_e_integral
|
||||
logical :: ok
|
||||
|
||||
logical, allocatable :: lbanned(:,:)
|
||||
integer :: puti, putj, ma, mi, s1, s2, i, i1, i2, j
|
||||
integer :: hfix, pfix, h1, h2, p1, p2, ib
|
||||
|
||||
integer, parameter :: turn2(2) = (/2,1/)
|
||||
integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/))
|
||||
|
||||
integer :: bant
|
||||
|
||||
|
||||
allocate (lbanned(mo_num, 2))
|
||||
lbanned = bannedOrb
|
||||
|
||||
do i=1, p(0,1)
|
||||
lbanned(p(i,1), 1) = .true.
|
||||
end do
|
||||
do i=1, p(0,2)
|
||||
lbanned(p(i,2), 2) = .true.
|
||||
end do
|
||||
|
||||
ma = 1
|
||||
if(p(0,2) >= 2) ma = 2
|
||||
mi = turn2(ma)
|
||||
|
||||
bant = 1
|
||||
|
||||
if(sp == 3) then
|
||||
!move MA
|
||||
if(ma == 2) bant = 2
|
||||
puti = p(1,mi)
|
||||
hfix = h(1,ma)
|
||||
p1 = p(1,ma)
|
||||
p2 = p(2,ma)
|
||||
if(.not. bannedOrb(puti, mi)) then
|
||||
tmp_row = 0d0
|
||||
do putj=1, hfix-1
|
||||
if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle
|
||||
hij = (mo_two_e_integral(p1, p2, putj, hfix)-mo_two_e_integral(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int)
|
||||
tmp_row(1:N_states,putj) = tmp_row(1:N_states,putj) + hij * coefs(1:N_states)
|
||||
end do
|
||||
do putj=hfix+1, mo_num
|
||||
if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle
|
||||
hij = (mo_two_e_integral(p1, p2, hfix, putj)-mo_two_e_integral(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int)
|
||||
tmp_row(1:N_states,putj) = tmp_row(1:N_states,putj) + hij * coefs(1:N_states)
|
||||
end do
|
||||
|
||||
if(ma == 1) then
|
||||
mat(1:N_states,1:mo_num,puti) = mat(1:N_states,1:mo_num,puti) + tmp_row(1:N_states,1:mo_num)
|
||||
else
|
||||
mat(1:N_states,puti,1:mo_num) = mat(1:N_states,puti,1:mo_num) + tmp_row(1:N_states,1:mo_num)
|
||||
end if
|
||||
end if
|
||||
|
||||
!MOVE MI
|
||||
pfix = p(1,mi)
|
||||
tmp_row = 0d0
|
||||
tmp_row2 = 0d0
|
||||
do puti=1,mo_num
|
||||
if(lbanned(puti,mi)) cycle
|
||||
!p1 fixed
|
||||
putj = p1
|
||||
if(.not. banned(putj,puti,bant)) then
|
||||
hij = mo_two_e_integral(p2,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix, N_int)
|
||||
tmp_row(:,puti) = tmp_row(:,puti) + hij * coefs(:)
|
||||
end if
|
||||
|
||||
putj = p2
|
||||
if(.not. banned(putj,puti,bant)) then
|
||||
hij = mo_two_e_integral(p1,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix, N_int)
|
||||
tmp_row2(:,puti) = tmp_row2(:,puti) + hij * coefs(:)
|
||||
end if
|
||||
end do
|
||||
|
||||
if(mi == 1) then
|
||||
mat(:,:,p1) = mat(:,:,p1) + tmp_row(:,:)
|
||||
mat(:,:,p2) = mat(:,:,p2) + tmp_row2(:,:)
|
||||
else
|
||||
mat(:,p1,:) = mat(:,p1,:) + tmp_row(:,:)
|
||||
mat(:,p2,:) = mat(:,p2,:) + tmp_row2(:,:)
|
||||
end if
|
||||
else
|
||||
if(p(0,ma) == 3) then
|
||||
do i=1,3
|
||||
hfix = h(1,ma)
|
||||
puti = p(i, ma)
|
||||
p1 = p(turn3(1,i), ma)
|
||||
p2 = p(turn3(2,i), ma)
|
||||
tmp_row = 0d0
|
||||
do putj=1,hfix-1
|
||||
if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle
|
||||
hij = (mo_two_e_integral(p1, p2, putj, hfix)-mo_two_e_integral(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int)
|
||||
tmp_row(:,putj) = tmp_row(:,putj) + hij * coefs(:)
|
||||
end do
|
||||
do putj=hfix+1,mo_num
|
||||
if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle
|
||||
hij = (mo_two_e_integral(p1, p2, hfix, putj)-mo_two_e_integral(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int)
|
||||
tmp_row(:,putj) = tmp_row(:,putj) + hij * coefs(:)
|
||||
end do
|
||||
|
||||
mat(:, :puti-1, puti) = mat(:, :puti-1, puti) + tmp_row(:,:puti-1)
|
||||
mat(:, puti, puti:) = mat(:, puti, puti:) + tmp_row(:,puti:)
|
||||
end do
|
||||
else
|
||||
hfix = h(1,mi)
|
||||
pfix = p(1,mi)
|
||||
p1 = p(1,ma)
|
||||
p2 = p(2,ma)
|
||||
tmp_row = 0d0
|
||||
tmp_row2 = 0d0
|
||||
do puti=1,mo_num
|
||||
if(lbanned(puti,ma)) cycle
|
||||
putj = p2
|
||||
if(.not. banned(puti,putj,1)) then
|
||||
hij = mo_two_e_integral(pfix, p1, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1, N_int)
|
||||
tmp_row(:,puti) = tmp_row(:,puti) + hij * coefs(:)
|
||||
end if
|
||||
|
||||
putj = p1
|
||||
if(.not. banned(puti,putj,1)) then
|
||||
hij = mo_two_e_integral(pfix, p2, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2, N_int)
|
||||
tmp_row2(:,puti) = tmp_row2(:,puti) + hij * coefs(:)
|
||||
end if
|
||||
end do
|
||||
mat(:,:p2-1,p2) = mat(:,:p2-1,p2) + tmp_row(:,:p2-1)
|
||||
mat(:,p2,p2:) = mat(:,p2,p2:) + tmp_row(:,p2:)
|
||||
mat(:,:p1-1,p1) = mat(:,:p1-1,p1) + tmp_row2(:,:p1-1)
|
||||
mat(:,p1,p1:) = mat(:,p1,p1:) + tmp_row2(:,p1:)
|
||||
end if
|
||||
end if
|
||||
deallocate(lbanned)
|
||||
|
||||
!! MONO
|
||||
if(sp == 3) then
|
||||
s1 = 1
|
||||
s2 = 2
|
||||
else
|
||||
s1 = sp
|
||||
s2 = sp
|
||||
end if
|
||||
|
||||
do i1=1,p(0,s1)
|
||||
ib = 1
|
||||
if(s1 == s2) ib = i1+1
|
||||
do i2=ib,p(0,s2)
|
||||
p1 = p(i1,s1)
|
||||
p2 = p(i2,s2)
|
||||
if(bannedOrb(p1, s1) .or. bannedOrb(p2, s2) .or. banned(p1, p2, 1)) cycle
|
||||
call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
|
||||
call i_h_j(gen, det, N_int, hij)
|
||||
mat(:, p1, p2) = mat(:, p1, p2) + coefs(:) * hij
|
||||
end do
|
||||
end do
|
||||
end
|
||||
|
||||
subroutine get_d2_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
||||
integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2)
|
||||
integer(bit_kind), intent(in) :: phasemask(2,N_int)
|
||||
logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2)
|
||||
double precision, intent(in) :: coefs(N_states)
|
||||
double precision, intent(inout) :: mat(N_states, mo_num, mo_num)
|
||||
integer, intent(in) :: h(0:2,2), p(0:4,2), sp
|
||||
|
||||
double precision, external :: get_phase_bi, mo_two_e_integral
|
||||
|
||||
integer :: i, j, tip, ma, mi, puti, putj
|
||||
integer :: h1, h2, p1, p2, i1, i2
|
||||
double precision :: hij, phase
|
||||
|
||||
integer, parameter:: turn2d(2,3,4) = reshape((/0,0, 0,0, 0,0, 3,4, 0,0, 0,0, 2,4, 1,4, 0,0, 2,3, 1,3, 1,2 /), (/2,3,4/))
|
||||
integer, parameter :: turn2(2) = (/2, 1/)
|
||||
integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/))
|
||||
|
||||
integer :: bant
|
||||
bant = 1
|
||||
|
||||
tip = p(0,1) * p(0,2)
|
||||
|
||||
ma = sp
|
||||
if(p(0,1) > p(0,2)) ma = 1
|
||||
if(p(0,1) < p(0,2)) ma = 2
|
||||
mi = mod(ma, 2) + 1
|
||||
|
||||
if(sp == 3) then
|
||||
if(ma == 2) bant = 2
|
||||
|
||||
if(tip == 3) then
|
||||
puti = p(1, mi)
|
||||
do i = 1, 3
|
||||
putj = p(i, ma)
|
||||
if(banned(putj,puti,bant)) cycle
|
||||
i1 = turn3(1,i)
|
||||
i2 = turn3(2,i)
|
||||
p1 = p(i1, ma)
|
||||
p2 = p(i2, ma)
|
||||
h1 = h(1, ma)
|
||||
h2 = h(2, ma)
|
||||
|
||||
hij = (mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int)
|
||||
if(ma == 1) then
|
||||
mat(:, putj, puti) = mat(:, putj, puti) + coefs(:) * hij
|
||||
else
|
||||
mat(:, puti, putj) = mat(:, puti, putj) + coefs(:) * hij
|
||||
end if
|
||||
end do
|
||||
else
|
||||
h1 = h(1,1)
|
||||
h2 = h(1,2)
|
||||
do j = 1,2
|
||||
putj = p(j, 2)
|
||||
p2 = p(turn2(j), 2)
|
||||
do i = 1,2
|
||||
puti = p(i, 1)
|
||||
|
||||
if(banned(puti,putj,bant)) cycle
|
||||
p1 = p(turn2(i), 1)
|
||||
|
||||
hij = mo_two_e_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2,N_int)
|
||||
mat(:, puti, putj) = mat(:, puti, putj) + coefs(:) * hij
|
||||
end do
|
||||
end do
|
||||
end if
|
||||
|
||||
else
|
||||
if(tip == 0) then
|
||||
h1 = h(1, ma)
|
||||
h2 = h(2, ma)
|
||||
do i=1,3
|
||||
puti = p(i, ma)
|
||||
do j=i+1,4
|
||||
putj = p(j, ma)
|
||||
if(banned(puti,putj,1)) cycle
|
||||
|
||||
i1 = turn2d(1, i, j)
|
||||
i2 = turn2d(2, i, j)
|
||||
p1 = p(i1, ma)
|
||||
p2 = p(i2, ma)
|
||||
hij = (mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2,N_int)
|
||||
mat(:, puti, putj) = mat(:, puti, putj) + coefs(:) * hij
|
||||
end do
|
||||
end do
|
||||
else if(tip == 3) then
|
||||
h1 = h(1, mi)
|
||||
h2 = h(1, ma)
|
||||
p1 = p(1, mi)
|
||||
do i=1,3
|
||||
puti = p(turn3(1,i), ma)
|
||||
putj = p(turn3(2,i), ma)
|
||||
if(banned(puti,putj,1)) cycle
|
||||
p2 = p(i, ma)
|
||||
|
||||
hij = mo_two_e_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2,N_int)
|
||||
mat(:, min(puti, putj), max(puti, putj)) = mat(:, min(puti, putj), max(puti, putj)) + coefs(:) * hij
|
||||
end do
|
||||
else ! tip == 4
|
||||
puti = p(1, sp)
|
||||
putj = p(2, sp)
|
||||
if(.not. banned(puti,putj,1)) then
|
||||
p1 = p(1, mi)
|
||||
p2 = p(2, mi)
|
||||
h1 = h(1, mi)
|
||||
h2 = h(2, mi)
|
||||
hij = (mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2,N_int)
|
||||
mat(:, puti, putj) = mat(:, puti, putj) + coefs(:) * hij
|
||||
end if
|
||||
end if
|
||||
end if
|
||||
end
|
||||
|
||||
|
|
@ -0,0 +1,356 @@
|
|||
use bitmasks
|
||||
|
||||
subroutine select_singles(i_gen,hole_mask,particle_mask,fock_diag_tmp,E0,pt2_data,buf)
|
||||
use bitmasks
|
||||
use selection_types
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Select determinants connected to i_det by H
|
||||
END_DOC
|
||||
integer, intent(in) :: i_gen
|
||||
integer(bit_kind), intent(in) :: hole_mask(N_int,2), particle_mask(N_int,2)
|
||||
double precision, intent(in) :: fock_diag_tmp(mo_num)
|
||||
double precision, intent(in) :: E0(N_states)
|
||||
type(pt2_type), intent(inout) :: pt2_data
|
||||
type(selection_buffer), intent(inout) :: buf
|
||||
|
||||
logical, allocatable :: banned(:,:), bannedOrb(:)
|
||||
double precision, allocatable :: mat(:,:,:)
|
||||
integer :: i, j, k
|
||||
integer :: h1,h2,s1,s2,i1,i2,ib,sp
|
||||
integer(bit_kind) :: hole(N_int,2), particle(N_int,2), mask(N_int, 2)
|
||||
logical :: fullMatch, ok
|
||||
|
||||
|
||||
do k=1,N_int
|
||||
hole (k,1) = iand(psi_det_generators(k,1,i_gen), hole_mask(k,1))
|
||||
hole (k,2) = iand(psi_det_generators(k,2,i_gen), hole_mask(k,2))
|
||||
particle(k,1) = iand(not(psi_det_generators(k,1,i_gen)), particle_mask(k,1))
|
||||
particle(k,2) = iand(not(psi_det_generators(k,2,i_gen)), particle_mask(k,2))
|
||||
enddo
|
||||
|
||||
allocate(banned(mo_num,mo_num), bannedOrb(mo_num), mat(N_states, mo_num, 1))
|
||||
banned = .False.
|
||||
|
||||
! Create lists of holes and particles
|
||||
! -----------------------------------
|
||||
|
||||
integer :: N_holes(2), N_particles(2)
|
||||
integer :: hole_list(N_int*bit_kind_size,2)
|
||||
integer :: particle_list(N_int*bit_kind_size,2)
|
||||
|
||||
call bitstring_to_list_ab(hole , hole_list , N_holes , N_int)
|
||||
call bitstring_to_list_ab(particle, particle_list, N_particles, N_int)
|
||||
|
||||
do sp=1,2
|
||||
do i=1, N_holes(sp)
|
||||
h1 = hole_list(i,sp)
|
||||
call apply_hole(psi_det_generators(1,1,i_gen), sp, h1, mask, ok, N_int)
|
||||
bannedOrb = .true.
|
||||
do j=1,N_particles(sp)
|
||||
bannedOrb(particle_list(j, sp)) = .false.
|
||||
end do
|
||||
call spot_hasBeen(mask, sp, psi_det_sorted, i_gen, N_det, bannedOrb, fullMatch)
|
||||
if(fullMatch) cycle
|
||||
mat = 0d0
|
||||
call splash_p(mask, sp, psi_selectors(1,1,i_gen), psi_selectors_coef_transp(1,i_gen), N_det_selectors - i_gen + 1, bannedOrb, mat(1,1,1))
|
||||
call fill_buffer_single(i_gen, sp, h1, 0, bannedOrb, banned, fock_diag_tmp, E0, pt2_data, mat, buf)
|
||||
end do
|
||||
enddo
|
||||
end subroutine
|
||||
|
||||
|
||||
subroutine spot_hasBeen(mask, sp, det, i_gen, N, banned, fullMatch)
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
||||
integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N)
|
||||
integer, intent(in) :: i_gen, N, sp
|
||||
logical, intent(inout) :: banned(mo_num)
|
||||
logical, intent(out) :: fullMatch
|
||||
|
||||
|
||||
integer :: i, j, na, nb, list(3), nt
|
||||
integer(bit_kind) :: myMask(N_int, 2), negMask(N_int, 2)
|
||||
|
||||
fullMatch = .false.
|
||||
|
||||
do i=1,N_int
|
||||
negMask(i,1) = not(mask(i,1))
|
||||
negMask(i,2) = not(mask(i,2))
|
||||
end do
|
||||
|
||||
genl : do i=1, N
|
||||
nt = 0
|
||||
|
||||
do j=1, N_int
|
||||
myMask(j, 1) = iand(det(j, 1, i), negMask(j, 1))
|
||||
myMask(j, 2) = iand(det(j, 2, i), negMask(j, 2))
|
||||
nt += popcnt(myMask(j, 1)) + popcnt(myMask(j, 2))
|
||||
end do
|
||||
|
||||
if(nt > 3) cycle
|
||||
|
||||
if(nt <= 2 .and. i < i_gen) then
|
||||
fullMatch = .true.
|
||||
return
|
||||
end if
|
||||
|
||||
call bitstring_to_list(myMask(1,sp), list(1), na, N_int)
|
||||
|
||||
if(nt == 3 .and. i < i_gen) then
|
||||
do j=1,na
|
||||
banned(list(j)) = .true.
|
||||
end do
|
||||
else if(nt == 1 .and. na == 1) then
|
||||
banned(list(1)) = .true.
|
||||
end if
|
||||
end do genl
|
||||
end subroutine
|
||||
|
||||
|
||||
subroutine splash_p(mask, sp, det, coefs, N_sel, bannedOrb, vect)
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
||||
integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int,2,N_sel)
|
||||
double precision, intent(in) :: coefs(N_states, N_sel)
|
||||
integer, intent(in) :: sp, N_sel
|
||||
logical, intent(inout) :: bannedOrb(mo_num)
|
||||
double precision, intent(inout) :: vect(N_states, mo_num)
|
||||
|
||||
integer :: i, j, h(0:2,2), p(0:3,2), nt
|
||||
integer(bit_kind) :: perMask(N_int, 2), mobMask(N_int, 2), negMask(N_int, 2)
|
||||
integer(bit_kind) :: phasemask(N_int, 2)
|
||||
|
||||
do i=1,N_int
|
||||
negMask(i,1) = not(mask(i,1))
|
||||
negMask(i,2) = not(mask(i,2))
|
||||
end do
|
||||
|
||||
do i=1, N_sel
|
||||
nt = 0
|
||||
do j=1,N_int
|
||||
mobMask(j,1) = iand(negMask(j,1), det(j,1,i))
|
||||
mobMask(j,2) = iand(negMask(j,2), det(j,2,i))
|
||||
nt += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2))
|
||||
end do
|
||||
|
||||
if(nt > 3) cycle
|
||||
|
||||
do j=1,N_int
|
||||
perMask(j,1) = iand(mask(j,1), not(det(j,1,i)))
|
||||
perMask(j,2) = iand(mask(j,2), not(det(j,2,i)))
|
||||
end do
|
||||
|
||||
call bitstring_to_list(perMask(1,1), h(1,1), h(0,1), N_int)
|
||||
call bitstring_to_list(perMask(1,2), h(1,2), h(0,2), N_int)
|
||||
|
||||
call bitstring_to_list(mobMask(1,1), p(1,1), p(0,1), N_int)
|
||||
call bitstring_to_list(mobMask(1,2), p(1,2), p(0,2), N_int)
|
||||
|
||||
call get_mask_phase(psi_det_sorted(1,1,i), phasemask, N_int)
|
||||
|
||||
if(nt == 3) then
|
||||
call get_m2(det(1,1,i), phasemask, bannedOrb, vect, mask, h, p, sp, coefs(1, i))
|
||||
else if(nt == 2) then
|
||||
call get_m1(det(1,1,i), phasemask, bannedOrb, vect, mask, h, p, sp, coefs(1, i))
|
||||
else
|
||||
call get_m0(det(1,1,i), phasemask, bannedOrb, vect, mask, h, p, sp, coefs(1, i))
|
||||
end if
|
||||
end do
|
||||
end subroutine
|
||||
|
||||
|
||||
subroutine get_m2(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
||||
integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2)
|
||||
integer(bit_kind), intent(in) :: phasemask(N_int, 2)
|
||||
logical, intent(in) :: bannedOrb(mo_num)
|
||||
double precision, intent(in) :: coefs(N_states)
|
||||
double precision, intent(inout) :: vect(N_states, mo_num)
|
||||
integer, intent(in) :: sp, h(0:2, 2), p(0:3, 2)
|
||||
integer :: i, j, h1, h2, p1, p2, sfix, hfix, pfix, hmob, pmob, puti
|
||||
double precision :: hij
|
||||
double precision, external :: get_phase_bi, mo_two_e_integral
|
||||
|
||||
integer, parameter :: turn3_2(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/))
|
||||
integer, parameter :: turn2(2) = (/2,1/)
|
||||
|
||||
if(h(0,sp) == 2) then
|
||||
h1 = h(1, sp)
|
||||
h2 = h(2, sp)
|
||||
do i=1,3
|
||||
puti = p(i, sp)
|
||||
if(bannedOrb(puti)) cycle
|
||||
p1 = p(turn3_2(1,i), sp)
|
||||
p2 = p(turn3_2(2,i), sp)
|
||||
hij = mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2, p1, h1, h2)
|
||||
hij *= get_phase_bi(phasemask, sp, sp, h1, p1, h2, p2)
|
||||
vect(:, puti) += hij * coefs
|
||||
end do
|
||||
else if(h(0,sp) == 1) then
|
||||
sfix = turn2(sp)
|
||||
hfix = h(1,sfix)
|
||||
pfix = p(1,sfix)
|
||||
hmob = h(1,sp)
|
||||
do j=1,2
|
||||
puti = p(j, sp)
|
||||
if(bannedOrb(puti)) cycle
|
||||
pmob = p(turn2(j), sp)
|
||||
hij = mo_two_e_integral(pfix, pmob, hfix, hmob)
|
||||
hij *= get_phase_bi(phasemask, sp, sfix, hmob, pmob, hfix, pfix)
|
||||
vect(:, puti) += hij * coefs
|
||||
end do
|
||||
else
|
||||
puti = p(1,sp)
|
||||
if(.not. bannedOrb(puti)) then
|
||||
sfix = turn2(sp)
|
||||
p1 = p(1,sfix)
|
||||
p2 = p(2,sfix)
|
||||
h1 = h(1,sfix)
|
||||
h2 = h(2,sfix)
|
||||
hij = (mo_two_e_integral(p1,p2,h1,h2) - mo_two_e_integral(p2,p1,h1,h2))
|
||||
hij *= get_phase_bi(phasemask, sfix, sfix, h1, p1, h2, p2)
|
||||
vect(:, puti) += hij * coefs
|
||||
end if
|
||||
end if
|
||||
end subroutine
|
||||
|
||||
subroutine get_m1(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
||||
integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2)
|
||||
integer(bit_kind), intent(in) :: phasemask(N_int, 2)
|
||||
logical, intent(in) :: bannedOrb(mo_num)
|
||||
double precision, intent(in) :: coefs(N_states)
|
||||
double precision, intent(inout) :: vect(N_states, mo_num)
|
||||
integer, intent(in) :: sp, h(0:2, 2), p(0:3, 2)
|
||||
integer :: i, hole, p1, p2, sh
|
||||
logical :: ok, lbanned(mo_num)
|
||||
integer(bit_kind) :: det(N_int, 2)
|
||||
double precision :: hij
|
||||
double precision, external :: get_phase_bi,mo_two_e_integral
|
||||
|
||||
lbanned = bannedOrb
|
||||
sh = 1
|
||||
if(h(0,2) == 1) sh = 2
|
||||
hole = h(1, sh)
|
||||
lbanned(p(1,sp)) = .true.
|
||||
if(p(0,sp) == 2) lbanned(p(2,sp)) = .true.
|
||||
!print *, "SPm1", sp, sh
|
||||
|
||||
p1 = p(1, sp)
|
||||
|
||||
if(sp == sh) then
|
||||
p2 = p(2, sp)
|
||||
lbanned(p2) = .true.
|
||||
|
||||
do i=1,hole-1
|
||||
if(lbanned(i)) cycle
|
||||
hij = (mo_two_e_integral(p1, p2, i, hole) - mo_two_e_integral(p2, p1, i, hole))
|
||||
hij *= get_phase_bi(phasemask, sp, sp, i, p1, hole, p2)
|
||||
vect(:,i) += hij * coefs
|
||||
end do
|
||||
do i=hole+1,mo_num
|
||||
if(lbanned(i)) cycle
|
||||
hij = (mo_two_e_integral(p1, p2, hole, i) - mo_two_e_integral(p2, p1, hole, i))
|
||||
hij *= get_phase_bi(phasemask, sp, sp, hole, p1, i, p2)
|
||||
vect(:,i) += hij * coefs
|
||||
end do
|
||||
|
||||
call apply_particle(mask, sp, p2, det, ok, N_int)
|
||||
call i_h_j(gen, det, N_int, hij)
|
||||
vect(:, p2) += hij * coefs
|
||||
else
|
||||
p2 = p(1, sh)
|
||||
do i=1,mo_num
|
||||
if(lbanned(i)) cycle
|
||||
hij = mo_two_e_integral(p1, p2, i, hole)
|
||||
hij *= get_phase_bi(phasemask, sp, sh, i, p1, hole, p2)
|
||||
vect(:,i) += hij * coefs
|
||||
end do
|
||||
end if
|
||||
|
||||
call apply_particle(mask, sp, p1, det, ok, N_int)
|
||||
call i_h_j(gen, det, N_int, hij)
|
||||
vect(:, p1) += hij * coefs
|
||||
end subroutine
|
||||
|
||||
subroutine get_m0(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
||||
integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2)
|
||||
integer(bit_kind), intent(in) :: phasemask(N_int, 2)
|
||||
logical, intent(in) :: bannedOrb(mo_num)
|
||||
double precision, intent(in) :: coefs(N_states)
|
||||
double precision, intent(inout) :: vect(N_states, mo_num)
|
||||
integer, intent(in) :: sp, h(0:2, 2), p(0:3, 2)
|
||||
integer :: i
|
||||
logical :: ok, lbanned(mo_num)
|
||||
integer(bit_kind) :: det(N_int, 2)
|
||||
double precision :: hij
|
||||
|
||||
lbanned = bannedOrb
|
||||
lbanned(p(1,sp)) = .true.
|
||||
do i=1,mo_num
|
||||
if(lbanned(i)) cycle
|
||||
call apply_particle(mask, sp, i, det, ok, N_int)
|
||||
call i_h_j(gen, det, N_int, hij)
|
||||
vect(:, i) += hij * coefs
|
||||
end do
|
||||
end subroutine
|
||||
|
||||
|
||||
|
||||
!
|
||||
!subroutine fill_buffer_single(i_generator, sp, h1, bannedOrb, fock_diag_tmp, E0, pt2, vect, buf)
|
||||
! use bitmasks
|
||||
! use selection_types
|
||||
! implicit none
|
||||
!
|
||||
! integer, intent(in) :: i_generator, sp, h1
|
||||
! double precision, intent(in) :: vect(N_states, mo_num)
|
||||
! logical, intent(in) :: bannedOrb(mo_num)
|
||||
! double precision, intent(in) :: fock_diag_tmp(mo_num)
|
||||
! double precision, intent(in) :: E0(N_states)
|
||||
! double precision, intent(inout) :: pt2(N_states)
|
||||
! type(selection_buffer), intent(inout) :: buf
|
||||
! logical :: ok
|
||||
! integer :: s1, s2, p1, p2, ib, istate
|
||||
! integer(bit_kind) :: mask(N_int, 2), det(N_int, 2)
|
||||
! double precision :: e_pert, delta_E, val, Hii, max_e_pert, tmp
|
||||
! double precision, external :: diag_H_mat_elem_fock
|
||||
!
|
||||
!
|
||||
! call apply_hole(psi_det_generators(1,1,i_generator), sp, h1, mask, ok, N_int)
|
||||
!
|
||||
! do p1=1,mo_num
|
||||
! if(bannedOrb(p1)) cycle
|
||||
! if(vect(1, p1) == 0d0) cycle
|
||||
! call apply_particle(mask, sp, p1, det, ok, N_int)
|
||||
!
|
||||
!
|
||||
! Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int)
|
||||
! max_e_pert = 0d0
|
||||
!
|
||||
! do istate=1,N_states
|
||||
! val = vect(istate, p1) + vect(istate, p1)
|
||||
! delta_E = E0(istate) - Hii
|
||||
! tmp = dsqrt(delta_E * delta_E + val * val)
|
||||
! if (delta_E < 0.d0) then
|
||||
! tmp = -tmp
|
||||
! endif
|
||||
! e_pert = 0.5d0 * ( tmp - delta_E)
|
||||
! pt2(istate) += e_pert
|
||||
! if(dabs(e_pert) > dabs(max_e_pert)) max_e_pert = e_pert
|
||||
! end do
|
||||
!
|
||||
! if(dabs(max_e_pert) > buf%mini) call add_to_selection_buffer(buf, det, max_e_pert)
|
||||
! end do
|
||||
!end subroutine
|
||||
!
|
||||
|
|
@ -23,6 +23,34 @@ function run {
|
|||
qp set mo_two_e_ints io_mo_two_e_integrals "Write"
|
||||
}
|
||||
|
||||
@test "H2_1" {
|
||||
run h2_1.xyz 1 0 cc-pvdz
|
||||
}
|
||||
|
||||
@test "H2_3" {
|
||||
run h2_3.xyz 3 0 cc-pvdz
|
||||
}
|
||||
|
||||
@test "H3_2" {
|
||||
run h3_2.xyz 2 0 cc-pvdz
|
||||
}
|
||||
|
||||
@test "H3_4" {
|
||||
run h3_4.xyz 4 0 cc-pvdz
|
||||
}
|
||||
|
||||
@test "H4_1" {
|
||||
run h4_1.xyz 1 0 cc-pvdz
|
||||
}
|
||||
|
||||
@test "H4_3" {
|
||||
run h4_3.xyz 3 0 cc-pvdz
|
||||
}
|
||||
|
||||
@test "H4_5" {
|
||||
run h4_5.xyz 5 0 cc-pvdz
|
||||
}
|
||||
|
||||
|
||||
@test "B-B" {
|
||||
qp set_file b2_stretched.ezfio
|
||||
|
|
|
|||
|
|
@ -10,8 +10,8 @@ function run() {
|
|||
qp set perturbation do_pt2 False
|
||||
qp set determinants n_det_max 8000
|
||||
qp set determinants n_states 1
|
||||
qp set davidson threshold_davidson 1.e-10
|
||||
qp set davidson n_states_diag 8
|
||||
qp set davidson_keywords threshold_davidson 1.e-10
|
||||
qp set davidson_keywords n_states_diag 8
|
||||
qp run fci
|
||||
energy1="$(ezfio get fci energy | tr '[]' ' ' | cut -d ',' -f 1)"
|
||||
eq $energy1 $1 $thresh
|
||||
|
|
@ -24,99 +24,134 @@ function run_stoch() {
|
|||
qp set perturbation do_pt2 True
|
||||
qp set determinants n_det_max $3
|
||||
qp set determinants n_states 1
|
||||
qp set davidson threshold_davidson 1.e-10
|
||||
qp set davidson n_states_diag 1
|
||||
qp set davidson_keywords threshold_davidson 1.e-10
|
||||
qp set davidson_keywords n_states_diag 1
|
||||
qp run fci
|
||||
energy1="$(ezfio get fci energy_pt2 | tr '[]' ' ' | cut -d ',' -f 1)"
|
||||
eq $energy1 $1 $thresh
|
||||
}
|
||||
|
||||
@test "B-B" {
|
||||
@test "H2_1" { # 1s
|
||||
qp set_file h2_1.ezfio
|
||||
qp set perturbation pt2_max 0.
|
||||
run_stoch -1.06415255 1.e-8 10000
|
||||
}
|
||||
|
||||
@test "H2_3" { # 1s
|
||||
qp set_file h2_3.ezfio
|
||||
qp set perturbation pt2_max 0.
|
||||
run_stoch -0.96029881 1.e-8 10000
|
||||
}
|
||||
|
||||
@test "H3_2" { # 3s
|
||||
qp set_file h3_2.ezfio
|
||||
qp set perturbation pt2_max 0.
|
||||
run_stoch -1.61003132 1.e-8 10000
|
||||
}
|
||||
|
||||
@test "H3_4" { # 2s
|
||||
qp set_file h3_4.ezfio
|
||||
qp set perturbation pt2_max 0.
|
||||
run_stoch -1.02434843 1.e-8 10000
|
||||
}
|
||||
|
||||
@test "H4_1" { # 13s
|
||||
qp set_file h4_1.ezfio
|
||||
qp set perturbation pt2_max 0.
|
||||
run_stoch -2.01675062 1.e-8 10000
|
||||
}
|
||||
|
||||
@test "H4_3" { # 10s
|
||||
qp set_file h4_3.ezfio
|
||||
qp set perturbation pt2_max 0.
|
||||
run_stoch -1.95927626 1.e-8 10000
|
||||
}
|
||||
|
||||
@test "H4_5" { # 3s
|
||||
qp set_file h4_5.ezfio
|
||||
qp set perturbation pt2_max 0.
|
||||
run_stoch -1.25852765 1.e-8 10000
|
||||
}
|
||||
|
||||
@test "B-B" { # 10s
|
||||
qp set_file b2_stretched.ezfio
|
||||
qp set determinants n_det_max 10000
|
||||
qp set_frozen_core
|
||||
run_stoch -49.14103054419 3.e-4 10000
|
||||
}
|
||||
|
||||
@test "F2" { # 4.07m
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file f2.ezfio
|
||||
qp set_frozen_core
|
||||
run_stoch -199.304922384814 3.e-3 100000
|
||||
}
|
||||
|
||||
@test "NH3" { # 10.6657s
|
||||
@test "NH3" { # 8s
|
||||
qp set_file nh3.ezfio
|
||||
qp set_mo_class --core="[1-4]" --act="[5-72]"
|
||||
run -56.244753429144986 3.e-4 100000
|
||||
}
|
||||
|
||||
@test "DHNO" { # 11.4721s
|
||||
@test "DHNO" { # 8s
|
||||
qp set_file dhno.ezfio
|
||||
qp set_mo_class --core="[1-7]" --act="[8-64]"
|
||||
run -130.459020029816 3.e-4 100000
|
||||
run -130.466208113547 3.e-4 100000
|
||||
}
|
||||
|
||||
@test "HCO" { # 12.2868s
|
||||
@test "HCO" { # 32s
|
||||
qp set_file hco.ezfio
|
||||
run -113.393356604085 1.e-3 100000
|
||||
run -113.395751656985 1.e-3 100000
|
||||
}
|
||||
|
||||
@test "H2O2" { # 12.9214s
|
||||
@test "H2O2" { # 21s
|
||||
qp set_file h2o2.ezfio
|
||||
qp set_mo_class --core="[1-2]" --act="[3-24]" --del="[25-38]"
|
||||
run -151.005848404095 1.e-3 100000
|
||||
}
|
||||
|
||||
@test "HBO" { # 13.3144s
|
||||
@test "HBO" { # 18s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file hbo.ezfio
|
||||
run -100.213 1.5e-3 100000
|
||||
run -100.214 1.5e-3 100000
|
||||
}
|
||||
|
||||
@test "H2O" { # 11.3727s
|
||||
@test "H2O" { # 16s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file h2o.ezfio
|
||||
run -76.2361605151999 5.e-4 100000
|
||||
run -76.238051555276 5.e-4 100000
|
||||
}
|
||||
|
||||
@test "ClO" { # 13.3755s
|
||||
@test "ClO" { # 47s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file clo.ezfio
|
||||
run -534.546453546852 1.e-3 100000
|
||||
run -534.548529710256 1.e-3 100000
|
||||
}
|
||||
|
||||
@test "SO" { # 13.4952s
|
||||
@test "SO" { # 23s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file so.ezfio
|
||||
run -26.015 3.e-3 100000
|
||||
}
|
||||
|
||||
@test "H2S" { # 13.6745s
|
||||
@test "H2S" { # 37s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file h2s.ezfio
|
||||
run -398.859577605891 5.e-4 100000
|
||||
run -398.864853669111 5.e-4 100000
|
||||
}
|
||||
|
||||
@test "OH" { # 13.865s
|
||||
@test "OH" { # 12s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file oh.ezfio
|
||||
run -75.6121856748294 3.e-4 100000
|
||||
run -75.615 1.5e-3 100000
|
||||
}
|
||||
|
||||
@test "SiH2_3B1" { # 13.938ss
|
||||
@test "SiH2_3B1" { # 10s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file sih2_3b1.ezfio
|
||||
run -290.0175411299477 3.e-4 100000
|
||||
run -290.0206626734517 3.e-4 100000
|
||||
}
|
||||
|
||||
@test "H3COH" { # 14.7299s
|
||||
@test "H3COH" { # 33s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file h3coh.ezfio
|
||||
run -115.205632960026 1.e-3 100000
|
||||
run -115.206784386204 1.e-3 100000
|
||||
}
|
||||
|
||||
@test "SiH3" { # 15.99s
|
||||
@test "SiH3" { # 15s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file sih3.ezfio
|
||||
run -5.572 1.e-3 100000
|
||||
|
|
@ -132,7 +167,7 @@ function run_stoch() {
|
|||
@test "ClF" { # 16.8864s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file clf.ezfio
|
||||
run -559.169748890031 1.5e-3 100000
|
||||
run -559.174371468224 1.5e-3 100000
|
||||
}
|
||||
|
||||
@test "SO2" { # 17.5645s
|
||||
|
|
@ -170,7 +205,6 @@ function run_stoch() {
|
|||
run -187.970184372047 1.6e-3 100000
|
||||
}
|
||||
|
||||
|
||||
@test "[Cu(NH3)4]2+" { # 25.0417s
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file cu_nh3_4_2plus.ezfio
|
||||
|
|
@ -185,3 +219,10 @@ function run_stoch() {
|
|||
run -93.078 2.e-3 100000
|
||||
}
|
||||
|
||||
@test "F2" { # 4.07m
|
||||
[[ -n $TRAVIS ]] && skip
|
||||
qp set_file f2.ezfio
|
||||
qp set_frozen_core
|
||||
run_stoch -199.304922384814 3.e-3 100000
|
||||
}
|
||||
|
||||
|
|
|
|||
|
|
@ -48,6 +48,35 @@ good=-92.76613324421798
|
|||
rm -rf $EZFIO
|
||||
}
|
||||
|
||||
|
||||
@test "H2_1" { # 1s
|
||||
run h2_1.ezfio -1.005924963288527
|
||||
}
|
||||
|
||||
@test "H2_3" { # 1s
|
||||
run h2_3.ezfio -0.9591011604845440
|
||||
}
|
||||
|
||||
@test "H3_2" { # 1s
|
||||
run h3_2.ezfio -1.558273529860488
|
||||
}
|
||||
|
||||
@test "H3_4" { # 1s
|
||||
run h3_4.ezfio -1.0158684760025190
|
||||
}
|
||||
|
||||
@test "H4_1" { # 1s
|
||||
run h4_1.ezfio -1.932022805374405
|
||||
}
|
||||
|
||||
@test "H4_3" { # 1s
|
||||
run h4_3.ezfio -1.8948449927787350
|
||||
}
|
||||
|
||||
@test "H4_5" { # 1s
|
||||
run h4_5.ezfio -1.2408338805496990
|
||||
}
|
||||
|
||||
@test "point charges" {
|
||||
run_pt_charges
|
||||
}
|
||||
|
|
|
|||
|
|
@ -47,6 +47,7 @@ subroutine routine
|
|||
do i = 1, min(N_det_print_wf,N_det)
|
||||
print*,''
|
||||
print*,'i = ',i
|
||||
print *,psi_det_sorted(1,1,i)
|
||||
call debug_det(psi_det_sorted(1,1,i),N_int)
|
||||
call get_excitation_degree(psi_det_sorted(1,1,i),psi_det_sorted(1,1,1),degree,N_int)
|
||||
print*,'degree = ',degree
|
||||
|
|
|
|||
|
|
@ -0,0 +1,6 @@
|
|||
2
|
||||
H2
|
||||
H 0.0 0.0 -0.74
|
||||
H 0.0 0.0 0.74
|
||||
|
||||
|
||||
|
|
@ -0,0 +1,6 @@
|
|||
2
|
||||
H2
|
||||
H 0.0 0.0 -0.74
|
||||
H 0.0 0.0 0.74
|
||||
|
||||
|
||||
|
|
@ -0,0 +1,7 @@
|
|||
3
|
||||
h3
|
||||
H 0.0 0.0 -0.74
|
||||
H 0.0 0.0 0.74
|
||||
H 0.0 0.0 0.0
|
||||
|
||||
|
||||
|
|
@ -0,0 +1,7 @@
|
|||
3
|
||||
h3
|
||||
H 0.0 0.0 -0.74
|
||||
H 0.0 0.0 0.74
|
||||
H 0.0 0.0 0.0
|
||||
|
||||
|
||||
|
|
@ -0,0 +1,7 @@
|
|||
4
|
||||
h4
|
||||
H 0.0 0.0 -0.74
|
||||
H 0.0 0.0 0.74
|
||||
H 0.0 0.74 0.0
|
||||
H 0.0 0.0 0.0
|
||||
|
||||
|
|
@ -0,0 +1,7 @@
|
|||
4
|
||||
h4
|
||||
H 0.0 0.0 -0.74
|
||||
H 0.0 0.0 0.74
|
||||
H 0.0 0.74 0.0
|
||||
H 0.0 0.0 0.0
|
||||
|
||||
|
|
@ -0,0 +1,7 @@
|
|||
4
|
||||
h4
|
||||
H 0.0 0.0 -0.74
|
||||
H 0.0 0.0 0.74
|
||||
H 0.0 0.74 0.0
|
||||
H 0.0 0.0 0.0
|
||||
|
||||
Loading…
Reference in New Issue