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Multi-state in qmcpack (#218)
* Fixes #211 * Removed debug print * Revert input coordinates * Fix MPI * Multi-state modification for qmcpack * Removed useless file
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Anthony Scemama
GitHub
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@ -1,56 +0,0 @@
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0 X Dummy 0.000000
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1 H Hydrogen 1.007900
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2 He Helium 4.002600
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3 Li Lithium 6.941000
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4 Be Beryllium 9.012180
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5 B Boron 10.810000
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6 C Carbon 12.011000
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7 N Nitrogen 14.006700
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8 O Oxygen 15.999400
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9 F Fluorine 18.998403
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10 Ne Neon 20.179000
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11 Na Sodium 22.989770
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12 Mg Magnesium 24.305000
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13 Al Aluminum 26.981540
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14 Si Silicon 28.085500
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15 P Phosphorus 30.973760
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16 S Sulfur 32.060000
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17 Cl Chlorine 35.453000
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18 Ar Argon 39.948000
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19 K Potassium 39.098300
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20 Ca Calcium 40.080000
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21 Sc Scandium 44.955900
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22 Ti Titanium 47.900000
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23 V Vanadium 50.941500
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24 Cr Chromium 51.996000
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25 Mn Manganese 54.938000
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26 Fe Iron 55.933200
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27 Co Cobalt 58.933200
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28 Ni Nickel 58.700000
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29 Cu Copper 63.546000
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30 Zn Zinc 65.380000
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31 Ga Gallium 69.720000
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32 Ge Germanium 72.590000
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33 As Arsenic 74.921600
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34 Se Selenium 78.960000
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35 Br Bromine 79.904000
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36 Kr Krypton 83.800000
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37 Rb Rubidium 85.467800
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38 Sr Strontium 87.620000
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39 Y Yttrium 88.905840
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40 Zr Zirconium 91.224000
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41 Nb Niobium 92.906370
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42 Mo Molybdenum 95.950000
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43 Tc Technetium 98.000000
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44 Ru Ruthenium 101.070000
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45 Rh Rhodium 102.905500
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46 Pd Palladium 106.420000
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47 Ag Silver 107.868200
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48 Cd Cadmium 112.414000
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49 In Indium 114.818000
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50 Sn Tin 118.710000
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51 Sb Antimony 121.760000
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52 Te Tellurium 127.600000
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53 I Iodine 126.904470
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54 Xe Xenon 131.293000
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78 Pt Platinum 195.084000
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@ -2,6 +2,14 @@
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QmcChem Module
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==============
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For multi-state calculations, to extract state 2 use:
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``
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QP_STATE=2 qp_run save_for_qmcpack x.ezfio
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``
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(state 1 is the ground state).
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Documentation
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=============
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@ -345,6 +345,9 @@ print "mo_num", mo_num
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print "det_num", n_det
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print ""
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if "QP_STATE" in os.environ:
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state = int(os.environ["QP_STATE"])-1
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else:
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state = 0
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psi_coef = psi_coef[state]
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@ -24,9 +24,13 @@ subroutine generate_sym_coord(n_sym_points,result)
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END_DOC
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integer :: i, xyz
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call random_number(result)
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do i=1,n_sym_points
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call random_number(result(1,i))
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call random_number(result(2,i))
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call random_number(result(3,i))
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enddo
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do xyz=1,3
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result(xyz,:) = sym_box(xyz,1) + result(xyz,:) * (sym_box(xyz,2)-sym_box(xyz,1))
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result(xyz,1:n_sym_points) = sym_box(xyz,1) + result(xyz,:) * (sym_box(xyz,2)-sym_box(xyz,1))
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enddo
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end
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@ -43,27 +47,36 @@ subroutine compute_sym_ao_values(sym_points, n_sym_points, result)
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integer :: i, j
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double precision :: x, y, z
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double precision :: x2, y2, z2
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integer :: k
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result (:,:) = 0.d0
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print *, sym_molecule_rotation_inv
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print *, ''
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print *, sym_molecule_rotation
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stop
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do j=1,ao_num
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do i=1,n_sym_points
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x = sym_points(1,i) - nucl_coord_sym_transp(1,ao_nucl(j))
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y = sym_points(2,i) - nucl_coord_sym_transp(2,ao_nucl(j))
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z = sym_points(3,i) - nucl_coord_sym_transp(3,ao_nucl(j))
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x2 = x*sym_molecule_rotation_inv(1,1) + y*sym_molecule_rotation_inv(2,1) + z*sym_molecule_rotation_inv(3,1)
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y2 = x*sym_molecule_rotation_inv(1,2) + y*sym_molecule_rotation_inv(2,2) + z*sym_molecule_rotation_inv(3,2)
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z2 = x*sym_molecule_rotation_inv(1,3) + y*sym_molecule_rotation_inv(2,3) + z*sym_molecule_rotation_inv(3,3)
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x = x2**ao_power(j,1)
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y = y2**ao_power(j,2)
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z = z2**ao_power(j,3)
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result(i,j) = x*y*z*exp(-(x*x+y*y+z*z))
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! result(i,j) = x*y*z
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! if (result(i,j) > 0.d0) then
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! result(i,j) = 1.d0
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! else if (result(i,j) < 0.d0) then
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! result(i,j) = -1.d0
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! else
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! result(i,j) = 0.d0
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! endif
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x2 = sym_points(1,i)
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y2 = sym_points(2,i)
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z2 = sym_points(3,i)
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x = x2*sym_molecule_rotation_inv(1,1) + y2*sym_molecule_rotation_inv(2,1) + z2*sym_molecule_rotation_inv(3,1)
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y = x2*sym_molecule_rotation_inv(1,2) + y2*sym_molecule_rotation_inv(2,2) + z2*sym_molecule_rotation_inv(3,2)
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z = x2*sym_molecule_rotation_inv(1,3) + y2*sym_molecule_rotation_inv(2,3) + z2*sym_molecule_rotation_inv(3,3)
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x = x - nucl_coord_transp(1,ao_nucl(j))
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y = y - nucl_coord_transp(2,ao_nucl(j))
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z = z - nucl_coord_transp(3,ao_nucl(j))
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x2 = x*x + y*y + z*z
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result(i,j) = 0.d0
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do k=1,ao_prim_num(j)
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result(i,j) += ao_coef_normalized_ordered_transp(k,j)*exp(-ao_expo_ordered_transp(k,j)*x2)
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enddo
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print *, real(x), ao_power(j,1), real(y), ao_power(j,2), real(z), ao_power(j,3)
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x = x**ao_power(j,1)
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y = y**ao_power(j,2)
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z = z**ao_power(j,3)
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print *, result(i,j)
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result(i,j) = x*y*z*result(i,j)
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print *, result(i,j)
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enddo
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enddo
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@ -81,6 +94,11 @@ subroutine compute_sym_mo_values(sym_points, n_sym_points, result)
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double precision, allocatable :: tmp(:,:)
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allocate(tmp(n_sym_points,ao_num))
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call compute_sym_ao_values(sym_points,n_sym_points,tmp)
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integer :: i
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do i=1,ao_num
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print *, tmp(:,i)
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enddo
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stop
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call dgemm('N','N',n_sym_points,mo_tot_num,ao_num, &
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1.d0, tmp,size(tmp,1), mo_coef, size(mo_coef,1), &
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0.d0, result,size(result,1))
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@ -369,7 +369,7 @@ BEGIN_PROVIDER [ integer, mo_sym, (mo_tot_num) ]
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double precision :: sym_operations_on_mos(mo_tot_num)
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logical :: possible_irrep(n_irrep,mo_tot_num)
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n_sym_points = 10000
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n_sym_points = 10
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allocate(val(n_sym_points,mo_tot_num,2), sym_points(3,n_sym_points), ref_points(3,n_sym_points))
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call generate_sym_coord(n_sym_points,ref_points)
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@ -402,10 +402,12 @@ BEGIN_PROVIDER [ integer, mo_sym, (mo_tot_num) ]
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call sym_apply_diagonal_reflexion(molecule_principal_axis,ref_points(1,ipoint),sym_points(1,ipoint))
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enddo
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else if (sym_operation(iop) == 'C2''') then
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angle = 2.d0
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do ipoint=1,n_sym_points
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call sym_apply_rotation(angle,molecule_secondary_axis,ref_points(1,ipoint),sym_points(1,ipoint))
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enddo
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else if (sym_operation(iop) == 'C2"') then
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angle = 2.d0
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do ipoint=1,n_sym_points
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call sym_apply_rotation(angle,molecule_ternary_axis,ref_points(1,ipoint),sym_points(1,ipoint))
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enddo
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@ -414,9 +416,12 @@ BEGIN_PROVIDER [ integer, mo_sym, (mo_tot_num) ]
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if (sym_operation(iop)(l:l) == '^') exit
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enddo
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read(sym_operation(iop)(2:l-1), *) iangle
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if (l == len(sym_operation(iop))+1) then
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l=1
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else
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read(sym_operation(iop)(l+1:), *, err=10, end=10) l
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10 continue
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endif
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angle = dble(iangle)/(dble(l))
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if (sym_operation(iop)(1:1) == 'C') then
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do ipoint=1,n_sym_points
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@ -432,23 +437,23 @@ BEGIN_PROVIDER [ integer, mo_sym, (mo_tot_num) ]
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call compute_sym_mo_values(sym_points,n_sym_points,val(1,1,1))
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print *, sym_operation(iop)
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double precision :: icount
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do imo=1,mo_tot_num
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sym_operations_on_mos(imo) = 0.d0
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icount = 0
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do ipoint=1,n_sym_points
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double precision :: x
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if (dabs(val(ipoint,imo,1)) < 1.d-5) cycle
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icount += 1.d0
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x = val(ipoint,imo,1)/val(ipoint,imo,2)
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if (dabs(x) > 1.d0) then
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x = 1.d0/x
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endif
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sym_operations_on_mos(imo) += x
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enddo
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sym_operations_on_mos(imo) *= 1.d0/n_sym_points
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sym_operations_on_mos(imo) *= 1.d0/icount
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print *, iop, imo, sym_operations_on_mos(imo)
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if (dabs(sym_operations_on_mos(imo)-1.d0) < 1.d-2) then
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sym_operations_on_mos(imo)=1.d0
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else if (dabs(sym_operations_on_mos(imo)+1.d0) < 1.d-2) then
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sym_operations_on_mos(imo)=-1.d0
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endif
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print *, val(:,imo,1)
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do i=1,n_irrep
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if (character_table(i,iop) /= sym_operations_on_mos(imo)) then
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possible_irrep(i,imo) = .False.
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