Multi-state in qmcpack (#218)

* Fixes #211

* Removed debug print

* Revert input coordinates

* Fix MPI

* Multi-state modification for qmcpack

* Removed useless file

data/list_element.txt

@@ -1,56 +0,0 @@
-  0   X Dummy 0.000000
-  1   H Hydrogen 1.007900
-  2  He Helium 4.002600
-  3  Li Lithium 6.941000
-  4  Be Beryllium 9.012180
-  5   B Boron 10.810000
-  6   C Carbon 12.011000
-  7   N Nitrogen 14.006700
-  8   O Oxygen 15.999400
-  9   F Fluorine 18.998403
- 10  Ne Neon 20.179000
- 11  Na Sodium 22.989770
- 12  Mg Magnesium 24.305000
- 13  Al Aluminum 26.981540
- 14  Si Silicon 28.085500
- 15   P Phosphorus 30.973760
- 16   S Sulfur 32.060000
- 17  Cl Chlorine 35.453000
- 18  Ar Argon 39.948000
- 19   K Potassium 39.098300
- 20  Ca Calcium 40.080000
- 21  Sc Scandium 44.955900
- 22  Ti Titanium 47.900000
- 23   V Vanadium 50.941500
- 24  Cr Chromium 51.996000
- 25  Mn Manganese 54.938000
- 26  Fe Iron 55.933200
- 27  Co Cobalt 58.933200
- 28  Ni Nickel 58.700000
- 29  Cu Copper 63.546000
- 30  Zn Zinc 65.380000
- 31  Ga Gallium 69.720000
- 32  Ge Germanium 72.590000
- 33  As Arsenic 74.921600
- 34  Se Selenium 78.960000
- 35  Br Bromine 79.904000
- 36  Kr Krypton 83.800000
- 37  Rb Rubidium 85.467800
- 38  Sr Strontium 87.620000
- 39   Y Yttrium 88.905840
- 40  Zr Zirconium 91.224000
- 41  Nb Niobium 92.906370
- 42  Mo Molybdenum 95.950000
- 43  Tc Technetium 98.000000
- 44  Ru Ruthenium 101.070000
- 45  Rh Rhodium 102.905500
- 46  Pd Palladium 106.420000
- 47  Ag Silver 107.868200
- 48  Cd Cadmium 112.414000
- 49  In Indium 114.818000
- 50  Sn Tin 118.710000
- 51  Sb Antimony 121.760000
- 52  Te Tellurium 127.600000
- 53   I Iodine 126.904470
- 54  Xe Xenon 131.293000
- 78  Pt Platinum 195.084000

plugins/QMC/README.rst

@@ -2,6 +2,14 @@
 QmcChem Module
 ==============
 
+For multi-state calculations, to extract state 2 use:
+
+``
+QP_STATE=2 qp_run save_for_qmcpack x.ezfio
+``
+(state 1 is the ground state).
+
+
 Documentation
 =============
 

plugins/QMC/qp_convert_qmcpack_to_ezfio.py

@@ -345,6 +345,9 @@ print "mo_num", mo_num
 print "det_num", n_det
 print ""
 
+if "QP_STATE" in os.environ:
+  state = int(os.environ["QP_STATE"])-1
+else:
   state = 0
 psi_coef = psi_coef[state]
 

plugins/Symmetry/aos.irp.f

@@ -24,9 +24,13 @@ subroutine generate_sym_coord(n_sym_points,result)
   END_DOC
   integer                        :: i, xyz
   
-  call random_number(result)
+  do i=1,n_sym_points
+    call random_number(result(1,i))
+    call random_number(result(2,i))
+    call random_number(result(3,i))
+  enddo
   do xyz=1,3
-    result(xyz,:) = sym_box(xyz,1) + result(xyz,:) * (sym_box(xyz,2)-sym_box(xyz,1))
+    result(xyz,1:n_sym_points) = sym_box(xyz,1) + result(xyz,:) * (sym_box(xyz,2)-sym_box(xyz,1))
   enddo
   
 end
@@ -43,27 +47,36 @@ subroutine compute_sym_ao_values(sym_points, n_sym_points, result)
   integer                        :: i, j
   double precision               :: x, y, z
   double precision               :: x2, y2, z2
+  integer                        :: k
+
   result (:,:) = 0.d0
+print *,  sym_molecule_rotation_inv
+print *,  ''
+print *,  sym_molecule_rotation
+stop
   do j=1,ao_num
     do i=1,n_sym_points
-      x = sym_points(1,i) - nucl_coord_sym_transp(1,ao_nucl(j))
+      x2 = sym_points(1,i)
-      y = sym_points(2,i) - nucl_coord_sym_transp(2,ao_nucl(j))
+      y2 = sym_points(2,i)
-      z = sym_points(3,i) - nucl_coord_sym_transp(3,ao_nucl(j))
+      z2 = sym_points(3,i)
-      x2 = x*sym_molecule_rotation_inv(1,1) + y*sym_molecule_rotation_inv(2,1) + z*sym_molecule_rotation_inv(3,1)
+      x = x2*sym_molecule_rotation_inv(1,1) + y2*sym_molecule_rotation_inv(2,1) + z2*sym_molecule_rotation_inv(3,1)
-      y2 = x*sym_molecule_rotation_inv(1,2) + y*sym_molecule_rotation_inv(2,2) + z*sym_molecule_rotation_inv(3,2)
+      y = x2*sym_molecule_rotation_inv(1,2) + y2*sym_molecule_rotation_inv(2,2) + z2*sym_molecule_rotation_inv(3,2)
-      z2 = x*sym_molecule_rotation_inv(1,3) + y*sym_molecule_rotation_inv(2,3) + z*sym_molecule_rotation_inv(3,3) 
+      z = x2*sym_molecule_rotation_inv(1,3) + y2*sym_molecule_rotation_inv(2,3) + z2*sym_molecule_rotation_inv(3,3) 
-      x = x2**ao_power(j,1)
+      x = x - nucl_coord_transp(1,ao_nucl(j))
-      y = y2**ao_power(j,2)
+      y = y - nucl_coord_transp(2,ao_nucl(j))
-      z = z2**ao_power(j,3)
+      z = z - nucl_coord_transp(3,ao_nucl(j))
-      result(i,j) = x*y*z*exp(-(x*x+y*y+z*z))
+      x2 = x*x + y*y + z*z
-!      result(i,j) = x*y*z
+      result(i,j) = 0.d0
-!      if (result(i,j) > 0.d0) then
+      do k=1,ao_prim_num(j)
-!        result(i,j) = 1.d0
+        result(i,j) += ao_coef_normalized_ordered_transp(k,j)*exp(-ao_expo_ordered_transp(k,j)*x2)
-!      else if (result(i,j) < 0.d0) then
+      enddo
-!        result(i,j) = -1.d0
+print *,  real(x), ao_power(j,1), real(y), ao_power(j,2), real(z), ao_power(j,3)
-!      else
+      x = x**ao_power(j,1)
-!        result(i,j) = 0.d0
+      y = y**ao_power(j,2)
-!      endif
+      z = z**ao_power(j,3)
+print *,  result(i,j)
+      result(i,j) = x*y*z*result(i,j)
+      print *,  result(i,j)
     enddo
   enddo
   
@@ -81,6 +94,11 @@ subroutine compute_sym_mo_values(sym_points, n_sym_points, result)
   double precision, allocatable :: tmp(:,:)
   allocate(tmp(n_sym_points,ao_num))
   call compute_sym_ao_values(sym_points,n_sym_points,tmp)
+integer :: i
+do i=1,ao_num
+  print *,  tmp(:,i)
+enddo
+stop
   call dgemm('N','N',n_sym_points,mo_tot_num,ao_num, &
     1.d0, tmp,size(tmp,1), mo_coef, size(mo_coef,1), &
     0.d0, result,size(result,1))

plugins/Symmetry/find_sym.irp.f

@@ -369,7 +369,7 @@ BEGIN_PROVIDER [ integer, mo_sym, (mo_tot_num) ]
   double precision               :: sym_operations_on_mos(mo_tot_num)
   logical                        :: possible_irrep(n_irrep,mo_tot_num)
 
-  n_sym_points = 10000
+  n_sym_points = 10
   allocate(val(n_sym_points,mo_tot_num,2), sym_points(3,n_sym_points), ref_points(3,n_sym_points))
 
   call generate_sym_coord(n_sym_points,ref_points)
@@ -402,10 +402,12 @@ BEGIN_PROVIDER [ integer, mo_sym, (mo_tot_num) ]
         call sym_apply_diagonal_reflexion(molecule_principal_axis,ref_points(1,ipoint),sym_points(1,ipoint))
       enddo
     else if (sym_operation(iop) == 'C2''') then 
+      angle = 2.d0
       do ipoint=1,n_sym_points
         call sym_apply_rotation(angle,molecule_secondary_axis,ref_points(1,ipoint),sym_points(1,ipoint))
       enddo
     else if (sym_operation(iop) == 'C2"') then 
+      angle = 2.d0
       do ipoint=1,n_sym_points
         call sym_apply_rotation(angle,molecule_ternary_axis,ref_points(1,ipoint),sym_points(1,ipoint))
       enddo
@@ -414,9 +416,12 @@ BEGIN_PROVIDER [ integer, mo_sym, (mo_tot_num) ]
         if (sym_operation(iop)(l:l) == '^') exit
       enddo
       read(sym_operation(iop)(2:l-1), *) iangle
+      if (l == len(sym_operation(iop))+1) then
         l=1
+      else
         read(sym_operation(iop)(l+1:), *, err=10, end=10) l
         10 continue
+      endif
       angle = dble(iangle)/(dble(l))
       if (sym_operation(iop)(1:1) == 'C') then 
         do ipoint=1,n_sym_points
@@ -432,23 +437,23 @@ BEGIN_PROVIDER [ integer, mo_sym, (mo_tot_num) ]
     call compute_sym_mo_values(sym_points,n_sym_points,val(1,1,1))
 
     print *,  sym_operation(iop)
+    double precision :: icount
     do imo=1,mo_tot_num
       sym_operations_on_mos(imo) = 0.d0
+      icount = 0
       do ipoint=1,n_sym_points
         double precision :: x
+        if (dabs(val(ipoint,imo,1)) < 1.d-5) cycle
+        icount += 1.d0 
         x =  val(ipoint,imo,1)/val(ipoint,imo,2)
         if (dabs(x) > 1.d0) then
           x = 1.d0/x
         endif
         sym_operations_on_mos(imo) += x
       enddo
-      sym_operations_on_mos(imo) *= 1.d0/n_sym_points
+      sym_operations_on_mos(imo) *= 1.d0/icount
       print *,  iop, imo, sym_operations_on_mos(imo)
-      if (dabs(sym_operations_on_mos(imo)-1.d0) < 1.d-2) then
+      print *,  val(:,imo,1)
-          sym_operations_on_mos(imo)=1.d0 
-      else if (dabs(sym_operations_on_mos(imo)+1.d0) < 1.d-2) then
-          sym_operations_on_mos(imo)=-1.d0 
-      endif
       do i=1,n_irrep
         if (character_table(i,iop) /= sym_operations_on_mos(imo)) then
           possible_irrep(i,imo) = .False.