| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/utilities/paw_utilities/ |
| H A D | nwpw_compcharge2.F | 15 integer ispin,ne(2),nprj
40 real*8 dmatrix(nprj,nprj)
99 real*8 wmatrix(nprj,nprj,2)
109 call dcopy(2*nprj*nprj,0.0d0,0,wmatrix,1)
110 do j=1,nprj
118 do j=1,nprj
119 do i=j+1,nprj
145 real*8 wmatrix(nprj,nprj,2)
186 real*8 wmatrix(nprj,nprj,2)
221 real*8 wmatrix(nprj,nprj,2)
[all …]
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| H A D | nwpw_hartree.F | 59 do jprj = 1,nprj(ia)
63 do iprj = 1,nprj(ia)
67 do jprj1 = 1,nprj(ia)
123 do jprj = 1,nprj(ia)
127 do iprj = 1,nprj(ia)
131 do jprj1 = 1,nprj(ia)
180 integer ispin,ne(2),nprj local
181 real*8 sw1(ne(1)+ne(2),nprj)
182 real*8 sw2(ne(1)+ne(2),nprj)
252 integer ispin,ne(2),nprj local
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/utilities/paw_utilities/ |
| H A D | nwpw_compcharge2.F | 15 integer ispin,ne(2),nprj
40 real*8 dmatrix(nprj,nprj)
99 real*8 wmatrix(nprj,nprj,2)
109 call dcopy(2*nprj*nprj,0.0d0,0,wmatrix,1)
110 do j=1,nprj
118 do j=1,nprj
119 do i=j+1,nprj
145 real*8 wmatrix(nprj,nprj,2)
186 real*8 wmatrix(nprj,nprj,2)
221 real*8 wmatrix(nprj,nprj,2)
[all …]
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| H A D | nwpw_hartree.F | 59 do jprj = 1,nprj(ia)
63 do iprj = 1,nprj(ia)
67 do jprj1 = 1,nprj(ia)
123 do jprj = 1,nprj(ia)
127 do iprj = 1,nprj(ia)
131 do jprj1 = 1,nprj(ia)
180 integer ispin,ne(2),nprj
181 real*8 sw1(ne(1)+ne(2),nprj)
182 real*8 sw2(ne(1)+ne(2),nprj)
252 integer ispin,ne(2),nprj
[all …]
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| /dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/io/cp2k/ |
| H A D | NLCC_POTENTIALS.yaml | 19 nprj: 2
48 nprj: 1
72 nprj: 2
98 nprj: 2
127 nprj: 1
145 nprj: 0
166 nprj: 2
193 nprj: 2
220 nprj: 2
249 nprj: 2
[all …]
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/band/lib/borbs/ |
| H A D | borb_projector.F | 52 integer function borb_projector_alloc(nbrill,nprj,nsize)
54 integer nbrill,nprj,nsize
66 int_mb(nprj_prj(1)+tag) = nprj
69 value = BA_alloc_get(mt_dbl,nbrill*nprj*nsize,
133 integer indx,nprj,nsize,shift
136 nprj = int_mb(nprj_prj(1)+tag)
147 shift = indx + ((nb-1)*nprj + (n-1))*nsize
168 integer indx,nprj,nsize,shift
171 nprj = int_mb(nprj_prj(1)+tag)
173 borb_projector_get_ptr = indx + ((nb-1)*nprj + (n-1))*nsize
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/band/lib/borbs/ |
| H A D | borb_projector.F | 52 integer function borb_projector_alloc(nbrill,nprj,nsize)
54 integer nbrill,nprj,nsize
66 int_mb(nprj_prj(1)+tag) = nprj
69 value = BA_alloc_get(mt_dbl,nbrill*nprj*nsize,
133 integer indx,nprj,nsize,shift
136 nprj = int_mb(nprj_prj(1)+tag)
147 shift = indx + ((nb-1)*nprj + (n-1))*nsize
168 integer indx,nprj,nsize,shift
171 nprj = int_mb(nprj_prj(1)+tag)
173 borb_projector_get_ptr = indx + ((nb-1)*nprj + (n-1))*nsize
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/psp/ |
| H A D | psp_ld.F | 62 nproj = int_mb(nprj(1)+ia-1)
374 integer ispin,ne(2),nprj
375 integer l_prj(nprj),m_prj(nprj)
394 do a=1,nprj
557 integer ispin,ne(2),nprj
558 integer l_prj(nprj),m_prj(nprj)
579 do a=1,nprj
580 do b=1,nprj
609 integer ispin,ne(2),nprj
610 integer l_prj(nprj),m_prj(nprj)
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/psp/ |
| H A D | psp_ld.F | 62 nproj = int_mb(nprj(1)+ia-1)
374 integer ispin,ne(2),nprj
375 integer l_prj(nprj),m_prj(nprj)
394 do a=1,nprj
557 integer ispin,ne(2),nprj
558 integer l_prj(nprj),m_prj(nprj)
579 do a=1,nprj
580 do b=1,nprj
609 integer ispin,ne(2),nprj
610 integer l_prj(nprj),m_prj(nprj)
[all …]
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/band/lib/cpsp/ |
| H A D | cpsp_projector.F | 59 integer function cpsp_projector_alloc(nbrill,nprj,nsize)
61 integer nbrill,nprj,nsize
73 int_mb(nprj_prj(1)+tag) = nprj
76 value = BA_alloc_get(mt_dbl,nbrill*nprj*nsize,
181 integer indx,nprj,nsize,shift
184 nprj = int_mb(nprj_prj(1)+tag)
195 shift = indx + ((nb-1)*nprj + (n-1))*nsize
216 integer indx,nprj,nsize,shift
219 nprj = int_mb(nprj_prj(1)+tag)
221 cpsp_projector_get_ptr = indx + ((nb-1)*nprj + (n-1))*nsize
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/band/lib/cpsp/ |
| H A D | cpsp_projector.F | 59 integer function cpsp_projector_alloc(nbrill,nprj,nsize)
61 integer nbrill,nprj,nsize
73 int_mb(nprj_prj(1)+tag) = nprj
76 value = BA_alloc_get(mt_dbl,nbrill*nprj*nsize,
181 integer indx,nprj,nsize,shift
184 nprj = int_mb(nprj_prj(1)+tag)
195 shift = indx + ((nb-1)*nprj + (n-1))*nsize
216 integer indx,nprj,nsize,shift
219 nprj = int_mb(nprj_prj(1)+tag)
221 cpsp_projector_get_ptr = indx + ((nb-1)*nprj + (n-1))*nsize
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/kbpp/ |
| H A D | hghppv1.F | 62 integer nmax,nprj local
145 nprj= 0
149 if ((H(i,l).ne.0.0d0)) nprj = nprj + (2*l+1)
216 value = value.and.BA_alloc_get(mt_int,nprj,
218 value = value.and.BA_alloc_get(mt_int,nprj,
220 value = value.and.BA_alloc_get(mt_int,nprj,
222 value = value.and.BA_alloc_get(mt_int,nprj,
268 do i=1,nprj
371 call iwrite(2,nprj,1)
372 if (nprj.gt.0) then
[all …]
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| H A D | kbppv3e.F | 68 integer nmax,nprj
198 nprj = 0
202 nprj = nprj + n_expansion(l)*(2*l+1)
261 > nsize,nprj,
299 > nsize,nprj,
416 call iwrite(2,nprj,1)
417 if (nprj.gt.0) then
418 call iwrite(2,int_mb(n_prj_indx),nprj)
419 call iwrite(2,int_mb(l_prj_indx),nprj)
420 call iwrite(2,int_mb(m_prj_indx),nprj)
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/kbpp/ |
| H A D | hghppv1.F | 62 integer nmax,nprj
145 nprj= 0
149 if ((H(i,l).ne.0.0d0)) nprj = nprj + (2*l+1)
216 value = value.and.BA_alloc_get(mt_int,nprj,
218 value = value.and.BA_alloc_get(mt_int,nprj,
220 value = value.and.BA_alloc_get(mt_int,nprj,
222 value = value.and.BA_alloc_get(mt_int,nprj,
268 do i=1,nprj
371 call iwrite(2,nprj,1)
372 if (nprj.gt.0) then
[all …]
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| H A D | kbppv3e.F | 68 integer nmax,nprj
198 nprj = 0
202 nprj = nprj + n_expansion(l)*(2*l+1)
261 > nsize,nprj,
299 > nsize,nprj,
416 call iwrite(2,nprj,1)
417 if (nprj.gt.0) then
418 call iwrite(2,int_mb(n_prj_indx),nprj)
419 call iwrite(2,int_mb(l_prj_indx),nprj)
420 call iwrite(2,int_mb(m_prj_indx),nprj)
[all …]
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/data/ |
| H A D | HF_POTENTIALS | 8 # nprj
14 # r(nprj) nprj_ppnl(nprj) ((hprj_ppnl(nprj,i,j),j=i,nprj_ppnl(nprj)),
15 # i=1,nprj_ppnl(nprj))
23 # nprj : Number of the non-local projectors => nprj = SIZE(nprj_ppnl(:))
|
| /dports/science/cp2k-data/cp2k-7.1.0/data/ |
| H A D | HF_POTENTIALS | 8 # nprj
14 # r(nprj) nprj_ppnl(nprj) ((hprj_ppnl(nprj,i,j),j=i,nprj_ppnl(nprj)),
15 # i=1,nprj_ppnl(nprj))
23 # nprj : Number of the non-local projectors => nprj = SIZE(nprj_ppnl(:))
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/band/kbpp/ |
| H A D | hghpp_band.F | 66 integer nmax,nprj
145 nprj= 0
149 if ( dabs(H(i,l)).gt.1.0d-14) nprj = nprj + (2*l+1)
259 value = value.and.BA_alloc_get(mt_int,nprj,
385 call iwrite(2,nprj,1)
386 if (nprj.gt.0) then
387 call iwrite(2,int_mb(n_prj_indx),nprj)
388 call iwrite(2,int_mb(l_prj_indx),nprj)
389 call iwrite(2,int_mb(m_prj_indx),nprj)
406 do i=1,nprj
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/band/kbpp/ |
| H A D | hghpp_band.F | 66 integer nmax,nprj
145 nprj= 0
149 if ( dabs(H(i,l)).gt.1.0d-14) nprj = nprj + (2*l+1)
259 value = value.and.BA_alloc_get(mt_int,nprj,
385 call iwrite(2,nprj,1)
386 if (nprj.gt.0) then
387 call iwrite(2,int_mb(n_prj_indx),nprj)
388 call iwrite(2,int_mb(l_prj_indx),nprj)
389 call iwrite(2,int_mb(m_prj_indx),nprj)
406 do i=1,nprj
[all …]
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/gto/pseudo/ |
| H A D | HF_POTENTIALS | 8 # nprj
14 # r(nprj) nprj_ppnl(nprj) ((hprj_ppnl(nprj,i,j),j=i,nprj_ppnl(nprj)),
15 # i=1,nprj_ppnl(nprj))
23 # nprj : Number of the non-local projectors => nprj = SIZE(nprj_ppnl(:))
|
| H A D | gth-hf.dat | 8 # nprj
14 # r(nprj) nprj_ppnl(nprj) ((hprj_ppnl(nprj,i,j),j=i,nprj_ppnl(nprj)),
15 # i=1,nprj_ppnl(nprj))
23 # nprj : Number of the non-local projectors => nprj = SIZE(nprj_ppnl(:))
|
| H A D | gth-olyp.dat | 30 # nprj
36 # r(nprj) nprj_ppnl(nprj) ((hprj_ppnl(nprj,i,j),j=i,nprj_ppnl(nprj)),
37 # i=1,nprj_ppnl(nprj))
45 # nprj : Number of the non-local projectors => nprj = SIZE(nprj_ppnl(:))
|
| H A D | gth-pbesol.dat | 30 # nprj
36 # r(nprj) nprj_ppnl(nprj) ((hprj_ppnl(nprj,i,j),j=i,nprj_ppnl(nprj)),
37 # i=1,nprj_ppnl(nprj))
45 # nprj : Number of the non-local projectors => nprj = SIZE(nprj_ppnl(:))
|
| H A D | gth-hcth407.dat | 30 # nprj
36 # r(nprj) nprj_ppnl(nprj) ((hprj_ppnl(nprj,i,j),j=i,nprj_ppnl(nprj)),
37 # i=1,nprj_ppnl(nprj))
45 # nprj : Number of the non-local projectors => nprj = SIZE(nprj_ppnl(:))
|
| H A D | gth-hcth120.dat | 30 # nprj
36 # r(nprj) nprj_ppnl(nprj) ((hprj_ppnl(nprj,i,j),j=i,nprj_ppnl(nprj)),
37 # i=1,nprj_ppnl(nprj))
45 # nprj : Number of the non-local projectors => nprj = SIZE(nprj_ppnl(:))
|