pyscf 2.6.2__py3-none-macosx_11_0_arm64.whl → 2.8.0__py3-none-macosx_11_0_arm64.whl

pyscf/hessian/uhf.py

@@ -53,29 +53,15 @@ def hess_elec(hessobj, mo_energy=None, mo_coeff=None, mo_occ=None,
                                     max_memory, log)
 
     if h1ao is None:
-        h1ao = hessobj.make_h1(mo_coeff, mo_occ, hessobj.chkfile, atmlst, log)
+        h1ao = hessobj.make_h1(mo_coeff, mo_occ, None, atmlst, log)
         t1 = log.timer_debug1('making H1', *time0)
     if mo1 is None or mo_e1 is None:
         mo1, mo_e1 = hessobj.solve_mo1(mo_energy, mo_coeff, mo_occ, h1ao,
                                        None, atmlst, max_memory, log)
         t1 = log.timer_debug1('solving MO1', *t1)
 
-    if isinstance(h1ao, str):
-        h1ao = lib.chkfile.load(h1ao, 'scf_f1ao')
-        h1aoa = h1ao['0']
-        h1aob = h1ao['1']
-        h1aoa = {int(k): h1aoa[k] for k in h1aoa}
-        h1aob = {int(k): h1aob[k] for k in h1aob}
-    else:
-        h1aoa, h1aob = h1ao
-    if isinstance(mo1, str):
-        mo1 = lib.chkfile.load(mo1, 'scf_mo1')
-        mo1a = mo1['0']
-        mo1b = mo1['1']
-        mo1a = {int(k): mo1a[k] for k in mo1a}
-        mo1b = {int(k): mo1b[k] for k in mo1b}
-    else:
-        mo1a, mo1b = mo1
+    h1aoa, h1aob = h1ao
+    mo1a, mo1b = mo1
     mo_e1a, mo_e1b = mo_e1
 
     nao, nmo = mo_coeff[0].shape
@@ -159,9 +145,12 @@ def _partial_hess_ejk(hessobj, mo_energy=None, mo_coeff=None, mo_occ=None,
     ip1ip2_opt = _make_vhfopt(mol, dm0, 'ip1ip2', 'int2e_ip1ip2')
     ipvip1_opt = _make_vhfopt(mol, dm0, 'ipvip1', 'int2e_ipvip1ipvip2')
     aoslices = mol.aoslice_by_atom()
-    e1 = numpy.zeros((mol.natm,mol.natm,3,3))  # (A,B,dR_A,dR_B)
-    ej = numpy.zeros((mol.natm,mol.natm,3,3))
-    ek = numpy.zeros((mol.natm,mol.natm,3,3))
+
+    natm = len(atmlst)
+    e1 = numpy.zeros((natm, natm, 3, 3))  # (A,B,dR_A,dR_B)
+    ej = numpy.zeros((natm, natm, 3, 3))
+    ek = numpy.zeros((natm, natm, 3, 3))
+
     for i0, ia in enumerate(atmlst):
         shl0, shl1, p0, p1 = aoslices[ia]
         shls_slice = (shl0, shl1) + (0, mol.nbas)*3
@@ -242,21 +231,11 @@ def make_h1(hessobj, mo_coeff, mo_occ, chkfile=None, atmlst=None, verbose=None):
         vhfa[:,p0:p1] += vj2 - vk2a
         vhfb[:,p0:p1] += vj2 - vk2b
         h1 = hcore_deriv(ia)
-        h1a = h1 + vhfa + vhfa.transpose(0,2,1)
-        h1b = h1 + vhfb + vhfb.transpose(0,2,1)
-
-        if chkfile is None:
-            h1aoa[ia] = h1a
-            h1aob[ia] = h1b
-        else:
-            lib.chkfile.save(chkfile, 'scf_f1ao/0/%d' % ia, h1a)
-            lib.chkfile.save(chkfile, 'scf_f1ao/1/%d' % ia, h1b)
-    if chkfile is None:
-        return (h1aoa,h1aob)
-    else:
-        return chkfile
-
-def solve_mo1(mf, mo_energy, mo_coeff, mo_occ, h1ao_or_chkfile,
+        h1aoa[ia] = h1 + vhfa + vhfa.transpose(0,2,1)
+        h1aob[ia] = h1 + vhfb + vhfb.transpose(0,2,1)
+    return (h1aoa,h1aob)
+
+def solve_mo1(mf, mo_energy, mo_coeff, mo_occ, h1ao,
               fx=None, atmlst=None, max_memory=4000, verbose=None,
               max_cycle=50, level_shift=0):
     mol = mf.mol
@@ -271,6 +250,7 @@ def solve_mo1(mf, mo_energy, mo_coeff, mo_occ, h1ao_or_chkfile,
     if fx is None:
         fx = gen_vind(mf, mo_coeff, mo_occ)
     s1a = -mol.intor('int1e_ipovlp', comp=3)
+    h1aoa, h1aob = h1ao
 
     def _ao2mo(mat, mo_coeff, mocc):
         return numpy.asarray([reduce(numpy.dot, (mo_coeff.T, x, mocc)) for x in mat])
@@ -296,14 +276,8 @@ def solve_mo1(mf, mo_energy, mo_coeff, mo_occ, h1ao_or_chkfile,
             s1ao[:,:,p0:p1] += s1a[:,p0:p1].transpose(0,2,1)
             s1voa.append(_ao2mo(s1ao, mo_coeff[0], mocca))
             s1vob.append(_ao2mo(s1ao, mo_coeff[1], moccb))
-            if isinstance(h1ao_or_chkfile, str):
-                h1aoa = lib.chkfile.load(h1ao_or_chkfile, 'scf_f1ao/0/%d'%ia)
-                h1aob = lib.chkfile.load(h1ao_or_chkfile, 'scf_f1ao/1/%d'%ia)
-            else:
-                h1aoa = h1ao_or_chkfile[0][ia]
-                h1aob = h1ao_or_chkfile[1][ia]
-            h1voa.append(_ao2mo(h1aoa, mo_coeff[0], mocca))
-            h1vob.append(_ao2mo(h1aob, mo_coeff[1], moccb))
+            h1voa.append(_ao2mo(h1aoa[ia], mo_coeff[0], mocca))
+            h1vob.append(_ao2mo(h1aob[ia], mo_coeff[1], moccb))
 
         h1vo = (numpy.vstack(h1voa), numpy.vstack(h1vob))
         s1vo = (numpy.vstack(s1voa), numpy.vstack(s1vob))
@@ -317,20 +291,13 @@ def solve_mo1(mf, mo_energy, mo_coeff, mo_occ, h1ao_or_chkfile,
 
         for k in range(ia1-ia0):
             ia = atmlst[k+ia0]
-            if isinstance(h1ao_or_chkfile, str):
-                lib.chkfile.save(h1ao_or_chkfile, 'scf_mo1/0/%d'%ia, mo1a[k])
-                lib.chkfile.save(h1ao_or_chkfile, 'scf_mo1/1/%d'%ia, mo1b[k])
-            else:
-                mo1sa[ia] = mo1a[k]
-                mo1sb[ia] = mo1b[k]
+            mo1sa[ia] = mo1a[k]
+            mo1sb[ia] = mo1b[k]
             e1sa[ia] = e1a[k].reshape(3,nocca,nocca)
             e1sb[ia] = e1b[k].reshape(3,noccb,noccb)
         mo1 = e1 = mo1a = mo1b = e1a = e1b = None
 
-    if isinstance(h1ao_or_chkfile, str):
-        return h1ao_or_chkfile, (e1sa,e1sb)
-    else:
-        return (mo1sa,mo1sb), (e1sa,e1sb)
+    return (mo1sa,mo1sb), (e1sa,e1sb)
 
 def gen_vind(mf, mo_coeff, mo_occ):
     nao, nmoa = mo_coeff[0].shape
@@ -385,8 +352,8 @@ def gen_hop(hobj, mo_energy=None, mo_coeff=None, mo_occ=None, verbose=None):
                                  max_memory, log)
     de2 += hobj.hess_nuc()
 
-    # Compute H1 integrals and store in hobj.chkfile
-    hobj.make_h1(mo_coeff, mo_occ, hobj.chkfile, atmlst, log)
+    h1ao_cache = hobj.make_h1(mo_coeff, mo_occ, None, atmlst, log)
+    h1aoa_cache, h1aob_cache = h1ao_cache
 
     aoslices = mol.aoslice_by_atom()
     s1a = -mol.intor('int1e_ipovlp', comp=3)
@@ -400,10 +367,8 @@ def gen_hop(hobj, mo_energy=None, mo_coeff=None, mo_occ=None, verbose=None):
         s1ao = 0
         for ia in range(natm):
             shl0, shl1, p0, p1 = aoslices[ia]
-            h1ao_i = lib.chkfile.load(hobj.chkfile, 'scf_f1ao/0/%d' % ia)
-            h1aoa += numpy.einsum('x,xij->ij', x[ia], h1ao_i)
-            h1ao_i = lib.chkfile.load(hobj.chkfile, 'scf_f1ao/1/%d' % ia)
-            h1aob += numpy.einsum('x,xij->ij', x[ia], h1ao_i)
+            h1aoa += numpy.einsum('x,xij->ij', x[ia], h1aoa_cache[ia])
+            h1aob += numpy.einsum('x,xij->ij', x[ia], h1aob_cache[ia])
             s1ao_i = numpy.zeros((3,nao,nao))
             s1ao_i[:,p0:p1] += s1a[:,p0:p1]
             s1ao_i[:,:,p0:p1] += s1a[:,p0:p1].transpose(0,2,1)
@@ -429,10 +394,8 @@ def gen_hop(hobj, mo_energy=None, mo_coeff=None, mo_occ=None, verbose=None):
 
         for ja in range(natm):
             q0, q1 = aoslices[ja][2:]
-            h1aoa = lib.chkfile.load(hobj.chkfile, 'scf_f1ao/0/%d' % ja)
-            h1aob = lib.chkfile.load(hobj.chkfile, 'scf_f1ao/1/%d' % ja)
-            hx[ja] += numpy.einsum('xpq,pq->x', h1aoa, dm1a) * 2
-            hx[ja] += numpy.einsum('xpq,pq->x', h1aob, dm1b) * 2
+            hx[ja] += numpy.einsum('xpq,pq->x', h1aoa_cache[ja], dm1a) * 2
+            hx[ja] += numpy.einsum('xpq,pq->x', h1aob_cache[ja], dm1b) * 2
             hx[ja] -= numpy.einsum('xpq,pq->x', s1a[:,q0:q1], dme1[q0:q1])
             hx[ja] -= numpy.einsum('xpq,qp->x', s1a[:,q0:q1], dme1[:,q0:q1])
         return hx.ravel()
@@ -449,84 +412,11 @@ class Hessian(rhf_hess.HessianBase):
     make_h1 = make_h1
     gen_hop = gen_hop
 
-    def solve_mo1(self, mo_energy, mo_coeff, mo_occ, h1ao_or_chkfile,
+    def solve_mo1(self, mo_energy, mo_coeff, mo_occ, h1ao,
                   fx=None, atmlst=None, max_memory=4000, verbose=None):
-        return solve_mo1(self.base, mo_energy, mo_coeff, mo_occ, h1ao_or_chkfile,
+        return solve_mo1(self.base, mo_energy, mo_coeff, mo_occ, h1ao,
                          fx, atmlst, max_memory, verbose,
                          max_cycle=self.max_cycle, level_shift=self.level_shift)
 
 from pyscf import scf
 scf.uhf.UHF.Hessian = lib.class_as_method(Hessian)
-
-if __name__ == '__main__':
-    from pyscf import gto
-    from pyscf import scf
-
-    mol = gto.Mole()
-    mol.verbose = 0
-    mol.output = None
-    mol.atom = [
-        [1 , (1. ,  0.     , 0.000)],
-        [1 , (0. ,  1.     , 0.000)],
-        [1 , (0. , -1.517  , 1.177)],
-        [1 , (0. ,  1.517  , 1.177)] ]
-    mol.basis = '631g'
-    mol.unit = 'B'
-    mol.build()
-    mf = scf.UHF(mol)
-    mf.conv_tol = 1e-14
-    mf.scf()
-    n3 = mol.natm * 3
-    hobj = mf.Hessian()
-    e2 = hobj.kernel().transpose(0,2,1,3).reshape(n3,n3)
-    print(lib.fp(e2) - -0.50693144355876429)
-
-    mol.spin = 2
-    mf = scf.UHF(mol)
-    mf.conv_tol = 1e-14
-    mf.scf()
-    n3 = mol.natm * 3
-    hobj = Hessian(mf)
-    e2 = hobj.kernel().transpose(0,2,1,3).reshape(n3,n3)
-
-    def grad_full(ia, inc):
-        coord = mol.atom_coord(ia).copy()
-        ptr = mol._atm[ia,gto.PTR_COORD]
-        de = []
-        for i in range(3):
-            mol._env[ptr+i] = coord[i] + inc
-            mf = scf.UHF(mol).run(conv_tol=1e-14)
-            e1a = mf.nuc_grad_method().kernel()
-            mol._env[ptr+i] = coord[i] - inc
-            mf = scf.UHF(mol).run(conv_tol=1e-14)
-            e1b = mf.nuc_grad_method().kernel()
-            mol._env[ptr+i] = coord[i]
-            de.append((e1a-e1b)/(2*inc))
-        return de
-    e2ref = [grad_full(ia, .5e-3) for ia in range(mol.natm)]
-    e2ref = numpy.asarray(e2ref).reshape(n3,n3)
-    print(numpy.linalg.norm(e2-e2ref))
-    print(abs(e2-e2ref).max())
-    print(numpy.allclose(e2,e2ref,atol=1e-4))
-
-# \partial^2 E / \partial R \partial R'
-    e2 = hobj.partial_hess_elec(mf.mo_energy, mf.mo_coeff, mf.mo_occ)
-    e2 += hobj.hess_nuc(mol)
-    e2 = e2.transpose(0,2,1,3).reshape(n3,n3)
-    def grad_partial_R(ia, inc):
-        coord = mol.atom_coord(ia).copy()
-        ptr = mol._atm[ia,gto.PTR_COORD]
-        de = []
-        for i in range(3):
-            mol._env[ptr+i] = coord[i] + inc
-            e1a = mf.nuc_grad_method().kernel()
-            mol._env[ptr+i] = coord[i] - inc
-            e1b = mf.nuc_grad_method().kernel()
-            mol._env[ptr+i] = coord[i]
-            de.append((e1a-e1b)/(2*inc))
-        return de
-    e2ref = [grad_partial_R(ia, .5e-4) for ia in range(mol.natm)]
-    e2ref = numpy.asarray(e2ref).reshape(n3,n3)
-    print(numpy.linalg.norm(e2-e2ref))
-    print(abs(e2-e2ref).max())
-    print(numpy.allclose(e2,e2ref,atol=1e-8))

pyscf/hessian/uks.py

@@ -192,14 +192,7 @@ def make_h1(hessobj, mo_coeff, mo_occ, chkfile=None, atmlst=None, verbose=None):
         h1aoa[ia] += h1 + veffa + veffa.transpose(0,2,1)
         h1aob[ia] += h1 + veffb + veffb.transpose(0,2,1)
 
-    if chkfile is None:
-        return h1aoa, h1aob
-    else:
-        for ia in atmlst:
-            lib.chkfile.save(chkfile, 'scf_f1ao/0/%d'%ia, h1aoa[ia])
-            lib.chkfile.save(chkfile, 'scf_f1ao/1/%d'%ia, h1aob[ia])
-        return chkfile
-
+    return h1aoa, h1aob
 
 XX, XY, XZ = 4, 5, 6
 YX, YY, YZ = 5, 7, 8

pyscf/lib/CMakeLists.txt

@@ -15,6 +15,8 @@
 cmake_minimum_required (VERSION 3.5)
 project (pyscf)
 
+include(CheckSymbolExists)
+
 if (NOT CMAKE_BUILD_TYPE)
   set(CMAKE_BUILD_TYPE RELWITHDEBINFO)
 endif()
@@ -69,8 +71,9 @@ endif()
 if (NOT BLAS_LIBRARIES)
 #enable_language(Fortran)
 find_package(BLAS)
-check_function_exists(ffsll HAVE_FFS)
 endif()
+check_symbol_exists(ffsll "strings.h" HAVE_FFS)
+#check_function_exists(ffsll HAVE_FFS)
 
 if (NOT BLAS_LIBRARIES)
   message(FATAL_ERROR "A required library with BLAS API not found.")
@@ -145,6 +148,7 @@ add_subdirectory(vhf)
 add_subdirectory(ao2mo)
 add_subdirectory(mcscf)
 add_subdirectory(cc)
+add_subdirectory(mp)
 add_subdirectory(ri)
 #add_subdirectory(localizer)
 add_subdirectory(pbc)
@@ -219,7 +223,7 @@ if(ENABLE_LIBXC AND BUILD_LIBXC)
   ExternalProject_Add(libxc
     #GIT_REPOSITORY https://gitlab.com/libxc/libxc.git
     #GIT_TAG master
-    URL https://gitlab.com/libxc/libxc/-/archive/6.1.0/libxc-6.1.0.tar.gz
+    URL https://gitlab.com/libxc/libxc/-/archive/7.0.0/libxc-7.0.0.tar.gz
     PREFIX ${PROJECT_BINARY_DIR}/deps
     INSTALL_DIR ${PROJECT_SOURCE_DIR}/deps
     CMAKE_ARGS -DCMAKE_BUILD_TYPE=RELEASE -DBUILD_SHARED_LIBS=1

pyscf/lib/ao2mo/nr_ao2mo.c

@@ -1225,7 +1225,7 @@ void AO2MOnr_e1_drv(int (*intor)(), void (*fill)(), void (*ftrans)(), int (*fmmm
         int nao = ao_loc[nbas];
         double *eri_ao = malloc(sizeof(double) * nao*nao*nkl*ncomp);
         if (eri_ao == NULL) {
-                fprintf(stderr, "malloc(%zu) falied in AO2MOnr_e1_drv\n",
+                fprintf(stderr, "malloc(%zu) failed in AO2MOnr_e1_drv\n",
                         sizeof(double) * nao*nao*nkl*ncomp);
                 exit(1);
         }

pyscf/lib/ao2mo/nrr_ao2mo.c

@@ -239,7 +239,7 @@ void AO2MOnrr_e1_drv(int (*intor)(), void (*fill)(),
 
         double *eri_ao = malloc(sizeof(double)* nao*nao*nkl*ncomp);
         if (eri_ao == NULL) {
-                fprintf(stderr, "malloc(%zu) falied in AO2MOnrr_e1_drv\n",
+                fprintf(stderr, "malloc(%zu) failed in AO2MOnrr_e1_drv\n",
                         sizeof(double) * nao*nao*nkl*ncomp);
                 exit(1);
         }

pyscf/lib/ao2mo/r_ao2mo.c

@@ -835,7 +835,7 @@ void AO2MOr_e1_drv(int (*intor)(), void (*fill)(),
         double complex *eri_ao = malloc(sizeof(double complex)
                                         * nao*nao*nkl*ncomp);
         if (eri_ao == NULL) {
-                fprintf(stderr, "malloc(%zu) falied in AO2MOr_e1_drv\n",
+                fprintf(stderr, "malloc(%zu) failed in AO2MOr_e1_drv\n",
                         sizeof(double complex) * nao*nao*nkl*ncomp);
                 exit(1);
         }

pyscf/lib/cc/ccsd_pack.c

@@ -106,7 +106,7 @@ void CCmake_021(double *out, double *v1, double *v2, int count, int m,
 /*
  * if matrix B is symmetric for the contraction A_ij B_ij,
  * Tr(AB) ~ A_ii B_ii + (A_ij + A_ji) B_ij where i > j
- * This function extract the A_ii and the lower triangluar part of A_ij + A_ji
+ * This function extract the A_ii and the lower triangular part of A_ij + A_ji
  */
 void CCprecontract(double *out, double *in, int count, int m, double diagfac)
 {

pyscf/lib/cc/ccsd_t.c

@@ -400,7 +400,7 @@ void CCsd_t_contract(double *e_tot,
         size_t k;
         double *cache1 = malloc(sizeof(double) * (nocc*nocc*nocc*3+2));
         if (cache1 == NULL) {
-                fprintf(stderr, "malloc(%zu) falied in CCsd_t_contract\n",
+                fprintf(stderr, "malloc(%zu) failed in CCsd_t_contract\n",
                         sizeof(double) * nocc*nocc*nocc*3);
                 exit(1);
         }
@@ -455,7 +455,7 @@ void QCIsd_t_contract(double *e_tot,
         size_t k;
         double *cache1 = malloc(sizeof(double) * (nocc*nocc*nocc*3+2));
         if (cache1 == NULL) {
-                fprintf(stderr, "malloc(%zu) falied in QCIsd_t_contract\n",
+                fprintf(stderr, "malloc(%zu) failed in QCIsd_t_contract\n",
                         sizeof(double) * nocc*nocc*nocc*3);
                 exit(1);
         }
@@ -636,7 +636,7 @@ void CCsd_t_zcontract(double complex *e_tot,
         size_t k;
         double complex *cache1 = malloc(sizeof(double complex) * (nocc*nocc*nocc*3+2));
         if (cache1 == NULL) {
-                fprintf(stderr, "malloc(%zu) falied in CCsd_t_zcontract\n",
+                fprintf(stderr, "malloc(%zu) failed in CCsd_t_zcontract\n",
                         sizeof(double complex) * nocc*nocc*nocc*3);
                 exit(1);
         }
@@ -694,7 +694,7 @@ void QCIsd_t_zcontract(double complex *e_tot,
         size_t k;
         double complex *cache1 = malloc(sizeof(double complex) * (nocc*nocc*nocc*3+2));
         if (cache1 == NULL) {
-                fprintf(stderr, "malloc(%zu) falied in QCIsd_t_zcontract\n",
+                fprintf(stderr, "malloc(%zu) failed in QCIsd_t_zcontract\n",
                         sizeof(double complex) * nocc*nocc*nocc*3);
                 exit(1);
         }
@@ -880,7 +880,7 @@ void MPICCsd_t_contract(double *e_tot, double *mo_energy, double *t1T,
         size_t k;
         double *cache1 = malloc(sizeof(double) * (nocc*nocc*nocc*3+2));
         if (cache1 == NULL) {
-                fprintf(stderr, "malloc(%zu) falied in MPICCsd_t_contract\n",
+                fprintf(stderr, "malloc(%zu) failed in MPICCsd_t_contract\n",
                         sizeof(double) * nocc*nocc*nocc*3);
                 exit(1);
         }
@@ -1113,7 +1113,7 @@ void CCsd_zcontract_t3T(double complex *t3Tw, double complex *t3Tv, double *mo_e
         size_t k;
         complex double *cache1 = malloc(sizeof(double complex) * (nocc*nocc*nocc*3+2));
         if (cache1 == NULL) {
-                fprintf(stderr, "malloc(%zu) falied in CCsd_zcontract_t3T\n",
+                fprintf(stderr, "malloc(%zu) failed in CCsd_zcontract_t3T\n",
                         sizeof(double complex) * nocc*nocc*nocc*3);
                 exit(1);
         }

pyscf/lib/cc/uccsd_t.c

@@ -308,7 +308,7 @@ void CCuccsd_t_aaa(double complex *e_tot,
         size_t k;
         double *cache1 = malloc(sizeof(double) * (nocc*nocc*nocc*3+2));
         if (cache1 == NULL) {
-                fprintf(stderr, "malloc(%zu) falied in CCuccsd_t_aaa\n",
+                fprintf(stderr, "malloc(%zu) failed in CCuccsd_t_aaa\n",
                         sizeof(double) * nocc*nocc*nocc*3);
                 exit(1);
         }
@@ -557,7 +557,7 @@ void CCuccsd_t_baa(double complex *e_tot,
         double *cache1 = malloc(sizeof(double) * (noccb*nocca*nocca*5+1 +
                                                   nocca*2+noccb*2));
         if (cache1 == NULL) {
-                fprintf(stderr, "malloc(%zu) falied in CCuccsd_t_baa\n",
+                fprintf(stderr, "malloc(%zu) failed in CCuccsd_t_baa\n",
                         sizeof(double) * noccb*nocca*nocca*5);
                 exit(1);
         }
@@ -715,7 +715,7 @@ void CCuccsd_t_zaaa(double complex *e_tot,
         double complex *cache1 = malloc(sizeof(double complex) *
                                         (nocc*nocc*nocc*3+2));
         if (cache1 == NULL) {
-                fprintf(stderr, "malloc(%zu) falied in CCuccsd_t_zaaa\n",
+                fprintf(stderr, "malloc(%zu) failed in CCuccsd_t_zaaa\n",
                         sizeof(double complex) * nocc*nocc*nocc*3);
                 exit(1);
         }
@@ -924,7 +924,7 @@ void CCuccsd_t_zbaa(double complex *e_tot,
                                         (noccb*nocca*nocca*5+1 +
                                          nocca*2+noccb*2));
         if (cache1 == NULL) {
-                fprintf(stderr, "malloc(%zu) falied in CCuccsd_t_zbaa\n",
+                fprintf(stderr, "malloc(%zu) failed in CCuccsd_t_zbaa\n",
                         sizeof(double complex) * noccb*nocca*nocca*5);
                 exit(1);
         }

pyscf/lib/config.h

@@ -5,5 +5,4 @@
 #define omp_get_num_threads() 1
 #endif
 
-#define HAVE_FFS
 #define XCFUN_MAX_DERIV_ORDER 3

pyscf/lib/config.h.in

@@ -5,5 +5,4 @@
 #define omp_get_num_threads() 1
 #endif
 
-#cmakedefine HAVE_FFS
 #define XCFUN_MAX_DERIV_ORDER @XCFUN_MAX_ORDER@

pyscf/lib/deps/include/XCFun/XCFunExport.h

@@ -33,6 +33,7 @@
 #  define XCFUN_DEPRECATED_NO_EXPORT XCFUN_NO_EXPORT XCFUN_DEPRECATED
 #endif
 
+/* NOLINTNEXTLINE(readability-avoid-unconditional-preprocessor-if) */
 #if 1 /* DEFINE_NO_DEPRECATED */
 #  ifndef XCFUN_NO_DEPRECATED
 #    define XCFUN_NO_DEPRECATED

pyscf/lib/deps/include/xc.h

@@ -14,16 +14,16 @@ extern "C" {
 #endif
 
 /* Get the literature reference for libxc */
-const char *xc_reference();
+const char *xc_reference(void);
 /* Get the doi for the literature reference for libxc */
-const char *xc_reference_doi();
+const char *xc_reference_doi(void);
 /* Get the key for the literature reference for libxc */
-const char *xc_reference_key();
+const char *xc_reference_key(void);
 
 /* Get the major, minor, and micro version of libxc */
 void xc_version(int *major, int *minor, int *micro);
 /* Get the version of libxc as a string */
-const char *xc_version_string();
+const char *xc_version_string(void);
 
 #include "xc_version.h"
 #include <stddef.h>
@@ -72,18 +72,18 @@ const char *xc_version_string();
 /* functionals marked with the development flag may have significant problems in the implementation */
 #define XC_FLAGS_DEVELOPMENT      (1 << 14) /* 16384 */
 #define XC_FLAGS_NEEDS_LAPLACIAN  (1 << 15) /* 32768 */
+#define XC_FLAGS_NEEDS_TAU        (1 << 16) /* 65536 */
+/* enforce Fermi hole curvature? (Only affects meta-GGA routines) */
+#define XC_FLAGS_ENFORCE_FHC      (1 << 17) /* 131072 */
 
-  /* This is the case for most functionals in libxc */
+/* This is the case for most functionals in libxc */
 #define XC_FLAGS_HAVE_ALL         (XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | \
                                    XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC | \
                                    XC_FLAGS_HAVE_LXC)
 
-  /* This magic value means use default parameter */
+/* This magic value means use default parameter */
 #define XC_EXT_PARAMS_DEFAULT   -999998888
 
-#define XC_TAU_EXPLICIT         0
-#define XC_TAU_EXPANSION        1
-
 #define XC_MAX_REFERENCES       5
 
 /* This are the derivatives that a functional returns */
@@ -310,7 +310,7 @@ typedef struct xc_dimensions xc_dimensions;
 
 
 struct xc_func_type{
-  const xc_func_info_type *info;       /* all the information concerning this functional */
+  xc_func_info_type *info;             /* all the information concerning this functional */
   int nspin;                           /* XC_UNPOLARIZED or XC_POLARIZED  */
 
   int n_func_aux;                      /* how many auxiliary functions we need */
@@ -337,7 +337,10 @@ struct xc_func_type{
 
   xc_dimensions dim;           /* the dimensions of all input and output arrays */
 
-  void *params;                /* this allows us to fix parameters in the functional */
+  /* This is where the values of the external parameters are stored */
+  double *ext_params;
+  /* This is a placeholder for structs of parameters that are used in the Maple generated sources */
+  void *params;
 
   double dens_threshold;       /* functional is put to zero for spin-densities smaller than this */
   double zeta_threshold;       /* idem for the absolute value of zeta */
@@ -356,9 +359,9 @@ char *xc_functional_get_name(int number);
 int   xc_family_from_id(int id, int *family, int *number);
 
 /** The number of functionals implemented in this version of libxc */
-int   xc_number_of_functionals();
+int   xc_number_of_functionals(void);
 /** The maximum name length of any functional */
-int   xc_maximum_name_length();
+int   xc_maximum_name_length(void);
 /** Returns the available functional number sorted by id */
 void  xc_available_functional_numbers(int *list);
 /** Returns the available functional number sorted by the functionals'
@@ -369,7 +372,7 @@ void  xc_available_functional_numbers_by_name(int *list);
 void  xc_available_functional_names(char **list);
 
 /** Dynamically allocates a libxc functional; which will also need to be initialized. */
-xc_func_type *xc_func_alloc();
+xc_func_type *xc_func_alloc(void);
 /** Initializes a functional by id with nspin spin channels */
 int   xc_func_init(xc_func_type *p, int functional, int nspin);
 /** Destructor for an initialized functional */
@@ -387,21 +390,28 @@ void  xc_func_set_zeta_threshold(xc_func_type *p, double t_zeta);
 void  xc_func_set_sigma_threshold(xc_func_type *p, double t_sigma);
 /** Sets the kinetic energy density threshold for a functional */
 void  xc_func_set_tau_threshold(xc_func_type *p, double t_tau);
+/** Turns the Fermi hole curvature enforcement on or off: 0 is off, != 0 is on */
+void  xc_func_set_fhc_enforcement(xc_func_type *p, int on);
 
 /** Sets all external parameters for a functional */
 void  xc_func_set_ext_params(xc_func_type *p, const double *ext_params);
+/** Gets all external parameters for a functional. Array needs to be preallocated  */
+void  xc_func_get_ext_params(const xc_func_type *p, double *ext_params);
 /** Sets an external parameter by name for a functional */
 void  xc_func_set_ext_params_name(xc_func_type *p, const char *name, double par);
-
-
-#include "xc_funcs.h"
-#include "xc_funcs_removed.h"
+/** Gets an external parameter by name for a functional */
+double xc_func_get_ext_params_name(const xc_func_type *p, const char *name);
+/** Gets an external parameter by index */
+double xc_func_get_ext_params_value(const xc_func_type *p, int number);
 
 /** New API */
 void xc_lda_new (const xc_func_type *p, int order, size_t np,
              const double *rho, xc_lda_out_params *out);
 void xc_gga_new (const xc_func_type *p, int order, size_t np,
              const double *rho, const double *sigma, xc_gga_out_params *out);
+void xc_mgga_new(const xc_func_type *func, int order, size_t np,
+             const double *rho, const double *sigma, const double *lapl,
+             const double *tau, xc_mgga_out_params *out);
 
 /** Evaluate an     LDA functional */
 void xc_lda (const xc_func_type *p, size_t np, const double *rho,

pyscf/lib/deps/include/xc_funcs.h

@@ -322,7 +322,18 @@
 #define  XC_MGGA_C_TPSS_GAUSSIAN           323 /* Tao, Perdew, Staroverov & Scuseria with parameters from Gaussian */
 #define  XC_GGA_X_NCAPR                    324 /* Nearly correct asymptotic potential revised */
 #define  XC_HYB_GGA_XC_RELPBE0             325 /* relPBE0 a.k.a. relPBE: PBE0 refitted for actinide compounds */
+#define  XC_MGGA_X_EEL                     326 /* Exact exchange-like exchange of Aschebrock et al */
 #define  XC_GGA_XC_B97_3C                  327 /* Becke 97-3c by Grimme et. al. */
+#define  XC_LDA_C_EPC17                    328 /* epc17(-1): electron-proton correlation 2017 */
+#define  XC_LDA_C_EPC17_2                  329 /* epc17-2: electron-proton correlation 2017 for proton affinities */
+#define  XC_LDA_C_EPC18_1                  330 /* epc18-1: electron-proton correlation 2018 */
+#define  XC_LDA_C_EPC18_2                  331 /* epc18-2: electron-proton correlation 2018 for proton affinities */
+#define  XC_GGA_X_BKL1                     338 /* Type-I band gap functional by Bhattacharjee, Koshi and Lee */
+#define  XC_GGA_X_BKL2                     339 /* Type-II band gap functional by Bhattacharjee, Koshi and Lee */
+#define  XC_HYB_MGGA_X_CF22D               340 /* Minnesota CF22D hybrid exchange functional */
+#define  XC_MGGA_C_CF22D                   341 /* Minnesota CF22D correlation functional */
+#define  XC_MGGA_X_LAK                     342 /* Lebeda-Aschebrock-Kummel meta-GGA exchange */
+#define  XC_HYB_GGA_XC_OPB3LYP             386 /* opB3LYP: B3LYP reoptimized in 6-311++G(2d,2p) basis set */
 #define  XC_MGGA_C_CC                      387 /* Self-interaction corrected correlation functional by Schmidt et al */
 #define  XC_MGGA_C_CCALDA                  388 /* Iso-orbital corrected LDA correlation by Lebeda et al */
 #define  XC_HYB_MGGA_XC_BR3P86             389 /* BR3P86 hybrid meta-GGA from Neumann and Handy */
@@ -432,7 +443,7 @@
 #define  XC_MGGA_X_RSCAN                   493 /* Regularized SCAN exchange by Bartok and Yates */
 #define  XC_MGGA_C_RSCAN                   494 /* Regularized SCAN correlation by Bartok and Yates */
 #define  XC_GGA_X_S12G                     495 /* Swart 2012 GGA exchange */
-#define  XC_HYB_GGA_X_S12H                 496 /* Swart 2012 hybrid exchange */
+#define  XC_HYB_GGA_X_S12H                 496 /* Swart 2012 hybrid GGA exchange */
 #define  XC_MGGA_X_R2SCAN                  497 /* Re-regularized SCAN exchange by Furness et al */
 #define  XC_MGGA_C_R2SCAN                  498 /* Re-regularized SCAN correlation by Furness et al */
 #define  XC_HYB_GGA_XC_BLYP35              499 /* BLYP35 */
@@ -495,7 +506,7 @@
 #define  XC_GGA_C_GAPLOC                   556 /* Gaploc */
 #define  XC_GGA_C_ZVPBEINT                 557 /* another spin-dependent correction to PBEint */
 #define  XC_GGA_C_ZVPBESOL                 558 /* another spin-dependent correction to PBEsol */
-#define  XC_GGA_C_TM_LYP                   559 /* Takkar and McCarthy reparametrization */
+#define  XC_GGA_C_TM_LYP                   559 /* Takkar and McCarthy reparametrization, also known as reLYP */
 #define  XC_GGA_C_TM_PBE                   560 /* Thakkar and McCarthy reparametrization */
 #define  XC_GGA_C_W94                      561 /* Wilson 94 (Eq. 25) */
 #define  XC_MGGA_C_KCIS                    562 /* Krieger, Chen, Iafrate, and Savin */
@@ -589,6 +600,11 @@
 #define  XC_MGGA_X_R4SCAN                  650 /* r$^{4}$SCAN, a functional that satisfies the same exact constraints that SCAN does */
 #define  XC_MGGA_X_VCML                    651 /* Exchange part of VCML-rVV10 by Trepte and Voss */
 #define  XC_MGGA_XC_VCML_RVV10             652 /* VCML-rVV10 by Trepte and Voss */
+#define  XC_HYB_LDA_X_ERF                  653 /* Long-range corrected functional based on short-range LDA exchange (erfc) */
+#define  XC_LDA_C_PW_ERF                   654 /* Short ranged correlation LDA (erfc) */
+#define  XC_GGA_X_PBE_ERF_GWS              655 /* Short ranged PBE exchange (erfc) */
+#define  XC_HYB_GGA_X_PBE_ERF_GWS          656 /* Short-range PBE (GWS) exchange (erfc) + long-range exact exchange */
+#define  XC_GGA_C_PBE_ERF_GWS              657 /* Short ranged PBE correlation (erfc) */
 #define  XC_HYB_MGGA_XC_GAS22              658 /* Google Accelerated Science 22 */
 #define  XC_HYB_MGGA_XC_R2SCANH            659 /* r2SCANh: r2SCAN hybrid like TPSSh with 10% exact exchange */
 #define  XC_HYB_MGGA_XC_R2SCAN0            660 /* r2SCAN0: r2SCAN hybrid like PBE0 with 25% exact exchange */
@@ -628,3 +644,35 @@
 #define  XC_HYB_MGGA_XC_LC_TMLYP           720 /* Long-range corrected TM-LYP by Jana et al */
 #define  XC_MGGA_X_MTASK                   724 /* modified TASK exchange */
 #define  XC_GGA_X_Q1D                      734 /* Functional for quasi-1D systems */
+#define  XC_MGGA_X_KTBM_0                  735 /* KTBM learned exchange - 0 */
+#define  XC_MGGA_X_KTBM_1                  736 /* KTBM learned exchange - 1 */
+#define  XC_MGGA_X_KTBM_2                  737 /* KTBM learned exchange - 2 */
+#define  XC_MGGA_X_KTBM_3                  738 /* KTBM learned exchange - 3 */
+#define  XC_MGGA_X_KTBM_4                  739 /* KTBM learned exchange - 4 */
+#define  XC_MGGA_X_KTBM_5                  740 /* KTBM learned exchange - 5 */
+#define  XC_MGGA_X_KTBM_6                  741 /* KTBM learned exchange - 6 */
+#define  XC_MGGA_X_KTBM_7                  742 /* KTBM learned exchange - 7 */
+#define  XC_MGGA_X_KTBM_8                  743 /* KTBM learned exchange - 8 */
+#define  XC_MGGA_X_KTBM_9                  744 /* KTBM learned exchange - 9 */
+#define  XC_MGGA_X_KTBM_10                 745 /* KTBM learned exchange - 10 */
+#define  XC_MGGA_X_KTBM_11                 746 /* KTBM learned exchange - 11 */
+#define  XC_MGGA_X_KTBM_12                 747 /* KTBM learned exchange - 12 */
+#define  XC_MGGA_X_KTBM_13                 748 /* KTBM learned exchange - 13 */
+#define  XC_MGGA_X_KTBM_14                 749 /* KTBM learned exchange - 14 */
+#define  XC_MGGA_X_KTBM_15                 750 /* KTBM learned exchange - 15 */
+#define  XC_MGGA_X_KTBM_16                 751 /* KTBM learned exchange - 16 */
+#define  XC_MGGA_X_KTBM_17                 752 /* KTBM learned exchange - 17 */
+#define  XC_MGGA_X_KTBM_18                 753 /* KTBM learned exchange - 18 */
+#define  XC_MGGA_X_KTBM_19                 754 /* KTBM learned exchange - 19 */
+#define  XC_MGGA_X_KTBM_20                 755 /* KTBM learned exchange - 20 */
+#define  XC_MGGA_X_KTBM_21                 756 /* KTBM learned exchange - 21 */
+#define  XC_MGGA_X_KTBM_22                 757 /* KTBM learned exchange - 22 */
+#define  XC_MGGA_X_KTBM_23                 758 /* KTBM learned exchange - 23 */
+#define  XC_MGGA_X_KTBM_24                 759 /* KTBM learned exchange - 24 */
+#define  XC_MGGA_X_KTBM_GAP                760 /* KTBM learned exchange - GAP */
+#define  XC_MGGA_X_MSPBEL  		   761 /* MS-PBEl, a PBE-like meta-GGA exchange */
+#define  XC_MGGA_X_RMSPBEL  		   762 /* regularized MS-PBEl */
+#define  XC_MGGA_X_MSRPBEL  		   763 /* MS-RPBEl, a RPBE-like meta-GGA exchange */
+#define  XC_MGGA_X_RMSRPBEL  		   764 /* regularized MS-RPBEl */
+#define  XC_MGGA_X_MSB86BL  		   765 /* MS-B86bl, a B86b-like meta-GGA exchange */
+#define  XC_MGGA_X_RMSB86BL  		   766 /* regularized MS-B86bl */