Add hessian to C-api (grimme-lab#1071)

Signed-off-by: Ty Balduf <ty.balduf@schrodinger.com>

include/xtb.h

@@ -239,6 +239,18 @@ xtb_singlepoint(xtb_TEnvironment /* env */,
                 xtb_TCalculator /* calc */,
                 xtb_TResults /* res */) XTB_API_SUFFIX__VERSION_2_0_0;
 
+/// Perform hessian calculation
+extern XTB_API_ENTRY void XTB_API_CALL
+xtb_hessian(xtb_TEnvironment /* env */,
+            xtb_TMolecule /* mol */,
+            xtb_TCalculator /* calc */,
+            xtb_TResults /* res */,
+            double* /* hessian */,
+            int* /* atom_index_list */,
+            int* /* step_size */,
+            double* /* dipole_gradient */,
+            double* /* polarizability_gradient */) XTB_API_SUFFIX__VERSION_2_0_0;
+
 /*
  * Calculation results
 **/

src/api/interface.f90

@@ -307,4 +307,150 @@ subroutine cpcmx_calc_api(venv, vmol, vcalc, vres) &
 end subroutine cpcmx_calc_api
 
 
+subroutine hessian_api(venv, vmol, vcalc, vres, c_hess, &
+                     & c_step, c_list, c_dipgrad, c_polgrad) &
+      & bind(C, name="xtb_hessian")
+   !DEC$ ATTRIBUTES DLLEXPORT :: hessian_api
+   character(len=*), parameter :: source = 'xtb_api_hessian'
+   type(c_ptr), value :: venv
+   type(VEnvironment), pointer :: env
+   type(c_ptr), value :: vmol
+   type(VMolecule), pointer :: mol
+   type(c_ptr), value :: vcalc
+   type(VCalculator), pointer :: calc
+   type(c_ptr), value :: vres
+   type(VResults), pointer :: res
+
+   !> Array to add Hessian to
+   real(c_double), intent(inout) :: c_hess(*)
+   real(wp), allocatable :: hess(:, :)
+   !> List of atoms to displace
+   integer(c_int), intent(in), optional :: c_list(:)
+   integer, allocatable :: list(:)
+   !> Step size for numerical differentiation
+   real(c_double), intent(in), optional :: c_step
+   real(wp) :: step
+   !> Array to add dipole gradient to
+   real(c_double), intent(inout), optional :: c_dipgrad(*)
+   real(wp), allocatable :: dipgrad(:, :)
+   !> Array to add polarizability gradient to
+   real(c_double), intent(inout), optional :: c_polgrad(*)
+   real(wp), allocatable :: polgrad(:, :)
+
+   integer :: natom, natsq, i, j
+   logical :: has_polgrad, has_dipgrad
+
+   if (c_associated(venv)) then
+      call c_f_pointer(venv, env)
+      call checkGlobalEnv
+
+      if (.not.c_associated(vmol)) then
+         call env%ptr%error("Molecular structure data is not allocated", source)
+         return
+      end if
+      call c_f_pointer(vmol, mol)
+      natom = mol%ptr%n
+      natsq = natom * natom
+
+      if (.not.c_associated(vcalc)) then
+         call env%ptr%error("Singlepoint calculator is not allocated", source)
+         return
+      end if
+      call c_f_pointer(vcalc, calc)
+
+      if (.not.allocated(calc%ptr)) then
+         call env%ptr%error("No calculator loaded for single point", &
+            & source)
+         return
+      end if
+
+      if (.not.c_associated(vres)) then
+         call env%ptr%error("Calculation results are not allocated", source)
+         return
+      end if
+      call c_f_pointer(vres, res)
+
+      ! check cache, automatically invalidate missmatched data
+      if (allocated(res%chk)) then
+         select type(xtb => calc%ptr)
+         type is(TxTBCalculator)
+            if (res%chk%wfn%n /= mol%ptr%n .or. res%chk%wfn%n /= xtb%basis%n .or. &
+               & res%chk%wfn%nao /= xtb%basis%nao .or. &
+               & res%chk%wfn%nshell /= xtb%basis%nshell) then
+               deallocate(res%chk)
+            end if
+         end select
+      end if
+
+      if (.not.allocated(res%chk)) then
+         allocate(res%chk)
+         ! in case of a new wavefunction cache we have to perform an initial guess
+         select type(xtb => calc%ptr)
+         type is(TxTBCalculator)
+            call newWavefunction(env%ptr, mol%ptr, xtb, res%chk)
+         end select
+      end if
+
+      hess = reshape(c_hess(:9*natsq), &
+                    &(/3*natom, 3*natom/))
+      ! Need to initialize, as the subroutine increments the values
+      hess = 0.0_wp
+
+      if (.not.present(c_step)) then
+         step = 0.005_wp
+      else
+         step = c_step
+      end if
+
+      if (.not.present(c_list)) then
+         list = [(i, i=1, natom)]
+      else
+         list = c_list
+      end if
+
+      ! Dipole gradient is required by the hessian method,
+      ! so we have to allocate it
+      has_dipgrad = present(c_dipgrad)
+      if (.not. has_dipgrad) then
+         allocate(dipgrad(3, 3*natom))
+      else
+         dipgrad = reshape(c_dipgrad(:9*natom), &
+                     &(/3, 3*natom/))
+      end if
+
+      has_polgrad = present(c_polgrad)
+      if (has_polgrad) then
+         polgrad = reshape(c_polgrad(:18*natom), &
+                         &(/6, 3*natom/))
+      end if
+
+      ! hessian calculation
+      if (has_polgrad) then
+         call calc%ptr%hessian(env%ptr, mol%ptr, res%chk, list, step, &
+                            &  hess, dipgrad, polgrad)
+      else
+         call calc%ptr%hessian(env%ptr, mol%ptr, res%chk, list, step, &
+                           &   hess, dipgrad)
+      end if
+
+      ! Symmetrize the hessian
+      do i = 1, 3*natom
+         do j = i+1, 3*natom
+            hess(i, j) = 0.5_wp * (hess(i, j) + hess(j, i))
+            hess(j, i) = hess(i, j)
+         end do
+      end do
+
+      ! copy back the results
+      c_hess(:9*natsq) = reshape(hess, (/9*natsq/))
+      if (has_dipgrad) then
+         c_dipgrad(:9*natom) = reshape(dipgrad, (/9*natom/))
+      end if
+      if (has_polgrad) then
+         c_polgrad(:18*natom) = reshape(polgrad, (/18*natom/))
+      end if
+   end if
+
+end subroutine hessian_api
+
 end module xtb_api_interface

test/api/c_api_example.c

@@ -31,6 +31,7 @@ int testFirst() {
   double* q;
   char* buffer;
   double* wbo;
+  double* hess;
 
   int buffersize = 512;
   int tester = 0;
@@ -56,6 +57,7 @@ int testFirst() {
   q = (double*) malloc(natoms * sizeof(double));
   wbo = (double*) malloc(natsq * sizeof(double));
   buffer = (char*) malloc(buffersize *sizeof(char));
+  hess = (double*) malloc(9*natsq * sizeof(double));
   char solvent[] = "h2o";
   char gbsa[] = "gbsa";
   char alpb[] = "alpb";
@@ -109,6 +111,7 @@ int testFirst() {
   if (!check(wbo[9], 2.89823984265213, 1.0e-8, "Bond order does not match"))
     goto error;
 
+  // GBSA
   xtb_setSolvent(env, calc, solvent, NULL, NULL, NULL, gbsa);
   if (xtb_checkEnvironment(env))
     goto error;
@@ -236,6 +239,27 @@ int testFirst() {
     goto error;
 
 #endif
+  // Compute Hessian
+  //Sensitive to guess, so reset the results
+  xtb_delete(res);
+  res = xtb_newResults();
+  if (xtb_checkEnvironment(env))
+    goto error;
+
+  xtb_releaseSolvent(env, calc);
+  xtb_hessian(env, mol, calc, res, hess, NULL, NULL, NULL, NULL);
+  if (xtb_checkEnvironment(env))
+    goto error;
+
+  if (!check(hess[0], 0.4790088649, 1.0e-9, "Hessian[0,0] does not match"))
+    goto error;
+  if (!check(hess[3], -0.0463290233, 1.0e-9, "Hessian[0,3] does not match"))
+    goto error;
+  if (!check(hess[3], hess[63], 1.0e-9, "Hessian[0,3] != Hessian[3,0]"))
+    goto error;
+  if (!check(hess[(9*natsq)-1], 0.3636571159, 1.0e-9, "Hessian[21,21] does not match"))
+    goto error;
+
 
   xtb_delete(res);
   xtb_delete(calc);
@@ -245,6 +269,7 @@ int testFirst() {
   free(q);
   free(wbo);
   free(buffer);
+  free(hess);
 
   tester = !res;
   if (!check(tester, 1, "Results not deleted"))